Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-124664.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= 124666. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 1 forward-backward iterations Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55504261 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30405 -24.91928 -24.90786 -19.32260 -14.58166 Alpha occ. eigenvalues -- -14.51938 -14.48982 -14.48450 -14.48101 -10.41252 Alpha occ. eigenvalues -- -10.40858 -10.39682 -10.38629 -10.38421 -10.36557 Alpha occ. eigenvalues -- -10.36551 -10.35981 -10.35748 -10.35480 -10.35108 Alpha occ. eigenvalues -- -10.34303 -10.34053 -10.33641 -10.33505 -10.33323 Alpha occ. eigenvalues -- -10.33008 -10.32937 -10.32929 -10.32414 -10.32331 Alpha occ. eigenvalues -- -10.30017 -8.09156 -6.02825 -6.02485 -6.02224 Alpha occ. eigenvalues -- -1.27684 -1.27097 -1.12818 -1.07390 -1.00947 Alpha occ. eigenvalues -- -0.94708 -0.94035 -0.90984 -0.90705 -0.88358 Alpha occ. eigenvalues -- -0.85481 -0.83602 -0.82548 -0.79948 -0.79257 Alpha occ. eigenvalues -- -0.79146 -0.77214 -0.75441 -0.69853 -0.68097 Alpha occ. eigenvalues -- -0.66448 -0.66325 -0.66166 -0.65015 -0.63087 Alpha occ. eigenvalues -- -0.62390 -0.61162 -0.59105 -0.58167 -0.57075 Alpha occ. eigenvalues -- -0.56463 -0.55997 -0.54434 -0.53959 -0.52105 Alpha occ. eigenvalues -- -0.51825 -0.50893 -0.50008 -0.49515 -0.49318 Alpha occ. eigenvalues -- -0.48546 -0.47913 -0.47166 -0.46848 -0.46258 Alpha occ. eigenvalues -- -0.45649 -0.45564 -0.45344 -0.45055 -0.44296 Alpha occ. eigenvalues -- -0.43357 -0.42301 -0.42068 -0.41282 -0.41028 Alpha occ. eigenvalues -- -0.39608 -0.39293 -0.38866 -0.38445 -0.38278 Alpha occ. eigenvalues -- -0.38052 -0.37820 -0.37545 -0.37023 -0.36641 Alpha occ. eigenvalues -- -0.35110 -0.34657 -0.32184 -0.31450 -0.31160 Alpha occ. eigenvalues -- -0.30915 -0.29916 -0.29381 -0.28989 -0.28598 Alpha occ. eigenvalues -- -0.27927 -0.26592 -0.24358 Alpha virt. eigenvalues -- -0.05808 -0.02412 -0.01087 -0.00753 0.00008 Alpha virt. eigenvalues -- 0.00582 0.01801 0.04486 0.04591 0.05335 Alpha virt. eigenvalues -- 0.08853 0.09364 0.10567 0.11456 0.11726 Alpha virt. eigenvalues -- 0.12923 0.13216 0.13667 0.14433 0.15252 Alpha virt. eigenvalues -- 0.15377 0.15770 0.15921 0.16332 0.17244 Alpha virt. eigenvalues -- 0.17814 0.17935 0.18240 0.19162 0.19249 Alpha virt. eigenvalues -- 0.19617 0.20156 0.21100 0.21640 0.21899 Alpha virt. eigenvalues -- 0.22370 0.22818 0.22984 0.24393 0.25360 Alpha virt. eigenvalues -- 0.26010 0.26235 0.26699 0.27914 0.28377 Alpha virt. eigenvalues -- 0.29843 0.30744 0.31111 0.31394 0.33114 Alpha virt. eigenvalues -- 0.33752 0.34303 0.35044 0.36123 0.37592 Alpha virt. eigenvalues -- 0.38519 0.38890 0.39498 0.40991 0.41358 Alpha virt. eigenvalues -- 0.44284 0.44573 0.44781 0.46041 0.48861 Alpha virt. eigenvalues -- 0.49445 0.50550 0.50778 0.51379 0.52349 Alpha virt. eigenvalues -- 0.52529 0.52553 0.53140 0.53758 0.54570 Alpha virt. eigenvalues -- 0.54692 0.55350 0.55527 0.55864 0.56763 Alpha virt. eigenvalues -- 0.57035 0.57860 0.58222 0.58730 0.58961 Alpha virt. eigenvalues -- 0.59054 0.59592 0.60002 0.60367 0.60988 Alpha virt. eigenvalues -- 0.61659 0.61807 0.62561 0.62867 0.63751 Alpha virt. eigenvalues -- 0.64253 0.65251 0.65929 0.66218 0.66652 Alpha virt. eigenvalues -- 0.66947 0.67175 0.67206 0.67652 0.68600 Alpha virt. eigenvalues -- 0.69287 0.70672 0.71776 0.72217 0.73399 Alpha virt. eigenvalues -- 0.73685 0.74006 0.75068 0.76041 0.76329 Alpha virt. eigenvalues -- 0.77240 0.77787 0.78753 0.79177 0.79391 Alpha virt. eigenvalues -- 0.79740 0.79947 0.80457 0.81356 0.81575 Alpha virt. eigenvalues -- 0.82542 0.82926 0.83209 0.83807 0.83888 Alpha virt. eigenvalues -- 0.84446 0.84823 0.85376 0.86241 0.86892 Alpha virt. eigenvalues -- 0.87388 0.87782 0.88510 0.88718 0.89081 Alpha virt. eigenvalues -- 0.89354 0.90063 0.90992 0.91041 0.91570 Alpha virt. eigenvalues -- 0.92724 0.94164 0.94388 0.95516 0.96160 Alpha virt. eigenvalues -- 0.96353 0.97079 0.98228 0.98907 0.99683 Alpha virt. eigenvalues -- 1.00583 1.00733 1.01780 1.02297 1.02785 Alpha virt. eigenvalues -- 1.04481 1.05021 1.05839 1.07787 1.09431 Alpha virt. eigenvalues -- 1.10805 1.12176 1.13014 1.13921 1.14975 Alpha virt. eigenvalues -- 1.16051 1.16207 1.17588 1.17931 1.18615 Alpha virt. eigenvalues -- 1.19408 1.20418 1.21807 1.22473 1.22999 Alpha virt. eigenvalues -- 1.23776 1.24053 1.25262 1.25860 1.27013 Alpha virt. eigenvalues -- 1.28142 1.29602 1.30428 1.31394 1.31794 Alpha virt. eigenvalues -- 1.32407 1.33369 1.35020 1.35870 1.36380 Alpha virt. eigenvalues -- 1.37159 1.37460 1.37557 1.38109 1.38759 Alpha virt. eigenvalues -- 1.39103 1.39287 1.39729 1.40230 1.41667 Alpha virt. eigenvalues -- 1.43704 1.44000 1.44239 1.45356 1.45993 Alpha virt. eigenvalues -- 1.46880 1.48403 1.48954 1.50042 1.50443 Alpha virt. eigenvalues -- 1.51951 1.52576 1.53132 1.54308 1.54980 Alpha virt. eigenvalues -- 1.57553 1.59537 1.61942 1.62570 1.63092 Alpha virt. eigenvalues -- 1.64727 1.65769 1.67754 1.69123 1.70508 Alpha virt. eigenvalues -- 1.72617 1.73533 1.75017 1.75365 1.75504 Alpha virt. eigenvalues -- 1.76752 1.77066 1.77468 1.79032 1.79807 Alpha virt. eigenvalues -- 1.80507 1.80781 1.81545 1.81768 1.82545 Alpha virt. eigenvalues -- 1.83108 1.83368 1.84992 1.85939 1.86312 Alpha virt. eigenvalues -- 1.87622 1.88807 1.89395 1.90200 1.91698 Alpha virt. eigenvalues -- 1.91881 1.92910 1.93098 1.93338 1.93678 Alpha virt. eigenvalues -- 1.93861 1.94379 1.95762 1.96103 1.96791 Alpha virt. eigenvalues -- 1.97113 1.97972 1.98485 1.99247 2.00053 Alpha virt. eigenvalues -- 2.00775 2.01612 2.02336 2.04376 2.05334 Alpha virt. eigenvalues -- 2.05838 2.06100 2.06752 2.06911 2.08174 Alpha virt. eigenvalues -- 2.09409 2.10068 2.10495 2.11029 2.11939 Alpha virt. eigenvalues -- 2.12760 2.13072 2.15462 2.15529 2.16428 Alpha virt. eigenvalues -- 2.18751 2.19277 2.21200 2.22217 2.22765 Alpha virt. eigenvalues -- 2.23928 2.24664 2.24871 2.25689 2.26130 Alpha virt. eigenvalues -- 2.26969 2.27583 2.27997 2.28783 2.29045 Alpha virt. eigenvalues -- 2.29747 2.31133 2.31256 2.33109 2.33625 Alpha virt. eigenvalues -- 2.35353 2.35536 2.35736 2.37292 2.37823 Alpha virt. eigenvalues -- 2.39093 2.40014 2.40309 2.41002 2.41648 Alpha virt. eigenvalues -- 2.42126 2.44258 2.45075 2.45492 2.46577 Alpha virt. eigenvalues -- 2.47509 2.48706 2.49117 2.49702 2.50473 Alpha virt. eigenvalues -- 2.50942 2.52526 2.53485 2.53680 2.55359 Alpha virt. eigenvalues -- 2.56600 2.57209 2.57819 2.58062 2.58376 Alpha virt. eigenvalues -- 2.58966 2.59444 2.59846 2.61062 2.61720 Alpha virt. eigenvalues -- 2.62171 2.64046 2.64293 2.65346 2.66060 Alpha virt. eigenvalues -- 2.67111 2.68547 2.69009 2.69203 2.69597 Alpha virt. eigenvalues -- 2.72298 2.73003 2.74471 2.75595 2.76152 Alpha virt. eigenvalues -- 2.76702 2.78007 2.79233 2.79870 2.82282 Alpha virt. eigenvalues -- 2.83137 2.83550 2.84373 2.86386 2.88926 Alpha virt. eigenvalues -- 2.89558 2.91269 2.91720 2.93046 2.95012 Alpha virt. eigenvalues -- 2.97580 2.98246 3.01690 3.04692 3.05324 Alpha virt. eigenvalues -- 3.05924 3.06708 3.08913 3.10083 3.12424 Alpha virt. eigenvalues -- 3.13736 3.17843 3.19121 3.19191 3.19687 Alpha virt. eigenvalues -- 3.24203 3.25702 3.26540 3.30522 3.31960 Alpha virt. eigenvalues -- 3.35448 3.36081 3.38481 3.39924 3.45791 Alpha virt. eigenvalues -- 3.46366 3.47039 3.47676 3.49940 3.51925 Alpha virt. eigenvalues -- 3.53247 3.55881 3.57089 3.77758 3.81305 Alpha virt. eigenvalues -- 3.83355 3.95254 4.02435 4.05447 4.07607 Alpha virt. eigenvalues -- 4.08600 4.09486 4.13376 4.14233 4.15143 Alpha virt. eigenvalues -- 4.17198 4.18464 4.23077 4.27812 4.31885 Alpha virt. eigenvalues -- 4.35482 4.36576 4.41016 4.41350 4.42786 Alpha virt. eigenvalues -- 4.43628 4.48009 4.51670 4.60040 4.62783 Alpha virt. eigenvalues -- 4.63509 4.75975 4.85447 4.89947 5.33179 Alpha virt. eigenvalues -- 5.76232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.353359 -0.000088 -0.000000 -0.000002 0.000072 -0.086208 2 F -0.000088 9.119216 -0.000001 0.000017 -0.002072 -0.000000 3 F -0.000000 -0.000001 9.086935 0.000000 -0.000000 -0.000000 4 O -0.000002 0.000017 0.000000 8.215817 -0.005203 0.003427 5 N 0.000072 -0.002072 -0.000000 -0.005203 6.752991 0.000020 6 N -0.086208 -0.000000 -0.000000 0.003427 0.000020 6.885683 7 N -0.000003 -0.000007 -0.000000 -0.013554 0.263292 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075757 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003349 -0.000027 0.000000 0.222112 -0.040554 -0.003673 11 C -0.063121 -0.004993 -0.000000 -0.063283 0.003868 -0.064721 12 C 0.002902 -0.000425 0.000000 -0.045480 0.241436 -0.004353 13 C -0.000255 -0.059411 0.000025 -0.056899 -0.012205 0.000053 14 C 0.003550 0.000078 -0.000000 -0.003905 -0.000093 -0.007496 15 C 0.296994 -0.000043 0.000000 -0.004496 0.000486 0.447365 16 C -0.000066 0.265929 0.003430 0.003453 -0.000294 -0.000002 17 C 0.000004 0.003070 0.003280 -0.008501 0.000480 0.000003 18 C -0.082788 -0.000000 -0.000000 0.000353 -0.000006 0.429629 19 C -0.000001 -0.038969 -0.038229 -0.000052 -0.000003 0.000000 20 C -0.000000 -0.000023 -0.041746 0.000997 0.000016 0.000000 21 C -0.000004 0.001105 0.000000 -0.000219 0.381227 -0.000000 22 C 0.317959 0.000000 0.000000 -0.000013 -0.000001 -0.111974 23 C -0.000000 0.002576 0.288342 -0.000017 0.000014 0.000000 24 C 0.003602 -0.000000 -0.000000 0.000024 -0.000000 -0.068213 25 C 0.000000 -0.000003 0.000000 0.000201 -0.106959 -0.000000 26 C 0.000246 0.000000 0.000000 0.000000 0.000000 0.005086 27 C 0.000156 -0.000000 0.000000 -0.000122 0.000000 -0.009526 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000020 -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 -0.001180 0.010424 0.000000 0.003358 0.000015 0.004028 33 H -0.001832 0.000219 0.000000 -0.000611 -0.035566 0.002423 34 H 0.002850 0.009793 0.000000 0.003862 -0.031172 0.000244 35 H 0.000290 -0.000001 -0.000000 0.007910 -0.000002 0.008681 36 H -0.000179 0.000003 0.000000 -0.000618 -0.000001 0.000309 37 H 0.000945 0.000000 0.000000 0.000257 0.000001 -0.000313 38 H 0.000012 0.000002 0.000000 0.288508 -0.007058 -0.000002 39 H 0.000000 -0.000021 -0.000022 0.020571 0.000045 -0.000000 40 H 0.000000 -0.000736 -0.001773 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001102 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002749 -0.000000 0.000000 -0.044396 0.000000 43 H -0.030124 0.000000 -0.000000 -0.000000 0.000000 0.004407 44 H 0.000000 -0.000000 0.000000 0.000004 0.005338 0.000000 45 H -0.000031 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000137 -0.000000 -0.000000 0.000524 -0.000000 0.017813 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 -0.003349 -0.063121 0.002902 2 F -0.000007 0.000040 0.000000 -0.000027 -0.004993 -0.000425 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013554 -0.000010 -0.000000 0.222112 -0.063283 -0.045480 5 N 0.263292 -0.075757 0.000000 -0.040554 0.003868 0.241436 6 N 0.000002 0.000000 -0.000000 -0.003673 -0.064721 -0.004353 7 N 6.829956 -0.063097 -0.000000 0.000482 0.000096 -0.058981 8 N -0.063097 6.740482 0.000000 -0.000146 0.000000 0.005871 9 N -0.000000 0.000000 6.705467 -0.000000 0.000000 0.000000 10 C 0.000482 -0.000146 -0.000000 4.970321 0.349849 0.335417 11 C 0.000096 0.000000 0.000000 0.349849 5.106491 -0.052287 12 C -0.058981 0.005871 0.000000 0.335417 -0.052287 5.024754 13 C -0.001372 -0.000799 -0.000000 0.280966 -0.065993 -0.068279 14 C -0.000002 0.000000 -0.000000 -0.043440 0.364179 0.005575 15 C -0.000022 0.000000 0.000000 -0.040502 0.324477 -0.008642 16 C 0.000080 -0.000357 0.000000 -0.047889 0.000267 -0.006841 17 C 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000251 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 -0.000123 -0.000000 -0.000000 0.000000 0.000000 43 H 0.494100 -0.000000 0.002311 -0.000011 -0.000001 0.000000 44 H -0.000000 0.526428 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002311 -0.000000 0.570245 -0.000141 -0.004920 0.000016 46 H -0.000011 -0.000000 -0.000141 0.547254 0.000015 -0.004813 47 H -0.000001 0.000000 -0.004920 0.000015 0.551005 -0.000144 48 H 0.000000 0.000000 0.000016 -0.004813 -0.000144 0.551805 Mulliken charges: 1 1 S 0.286133 2 F -0.308399 3 F -0.299139 4 O -0.568413 5 N -0.287955 6 N -0.453438 7 N -0.318437 8 N -0.498756 9 N -0.508344 10 C 0.206356 11 C -0.115858 12 C -0.075961 13 C 0.013257 14 C -0.326401 15 C 0.038244 16 C 0.320971 17 C -0.128615 18 C 0.249109 19 C -0.200784 20 C -0.156363 21 C 0.290056 22 C -0.358440 23 C 0.352616 24 C 0.059835 25 C 0.226484 26 C -0.130518 27 C -0.122577 28 C -0.093357 29 C -0.086712 30 C 0.047786 31 C 0.254269 32 H 0.136175 33 H 0.176787 34 H 0.157857 35 H 0.147284 36 H 0.123908 37 H 0.126726 38 H 0.338092 39 H 0.140912 40 H 0.152138 41 H 0.139345 42 H 0.169212 43 H 0.174698 44 H 0.149184 45 H 0.128502 46 H 0.144684 47 H 0.144103 48 H 0.143742 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286133 2 F -0.308399 3 F -0.299139 4 O -0.230322 5 N -0.287955 6 N -0.453438 7 N -0.318437 8 N -0.498756 9 N -0.508344 10 C 0.206356 11 C 0.020318 12 C 0.258683 13 C 0.013257 14 C 0.071517 15 C 0.038244 16 C 0.320971 17 C 0.012297 18 C 0.249109 19 C -0.048645 20 C -0.017018 21 C 0.459267 22 C -0.183742 23 C 0.352616 24 C 0.059835 25 C 0.375668 26 C -0.002016 27 C 0.022107 28 C 0.050747 29 C 0.057030 30 C 0.047786 31 C 0.254269 Electronic spatial extent (au): = 17096.0717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6804 Y= -3.2284 Z= 4.7570 Tot= 7.4133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.0943 YY= -188.5692 ZZ= -165.9637 XY= -3.7687 XZ= 26.0742 YZ= -5.3700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2186 YY= 12.3065 ZZ= 34.9120 XY= -3.7687 XZ= 26.0742 YZ= -5.3700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -563.6301 YYY= 15.7841 ZZZ= -41.5537 XYY= 8.3839 XXY= -136.7984 XXZ= 210.7990 XZZ= -27.2810 YZZ= 11.4769 YYZ= -36.1876 XYZ= 25.3058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24834.4519 YYYY= -2694.3738 ZZZZ= -1971.5401 XXXY= -529.9615 XXXZ= 1626.1003 YYYX= 397.1185 YYYZ= 45.2776 ZZZX= 67.5757 ZZZY= 133.4288 XXYY= -3770.1974 XXZZ= -3361.7187 YYZZ= -787.8761 XXYZ= 83.7186 YYXZ= 69.5286 ZZXY= -1.5042 N-N= 3.121086093688D+03 E-N=-1.044582642741D+04 KE= 1.783989506747D+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 0.000844877 0.000377479 -0.001002851 2 9 -0.000232940 0.000029627 -0.001127514 3 9 -0.001890083 -0.000182386 -0.000504941 4 8 0.000958269 0.001038243 -0.001210304 5 7 -0.001591466 0.000683624 0.000668856 6 7 0.000647911 0.000343801 -0.001391887 7 7 -0.000801334 0.000971534 0.000384721 8 7 -0.000402683 0.000936677 -0.000794240 9 7 0.000956140 0.000318410 -0.000462570 10 6 -0.000930386 -0.000656857 0.001446228 11 6 -0.000404428 -0.000043101 0.000442442 12 6 0.000324395 -0.000974894 0.000615930 13 6 0.000209948 0.000108936 -0.000372183 14 6 -0.000174472 -0.000025439 0.000317948 15 6 -0.001346146 -0.000537929 0.001732277 16 6 0.000263802 -0.000233690 0.001371257 17 6 0.000455874 0.000022025 0.000152373 18 6 0.000145174 -0.000063093 0.000521474 19 6 -0.000642959 0.000010543 0.000008665 20 6 -0.000780698 0.000054454 -0.000650549 21 6 0.001681411 -0.003240358 0.001872828 22 6 -0.000019370 -0.000152305 0.000108371 23 6 0.002788075 0.000219757 0.000819947 24 6 -0.000497894 -0.000040653 0.000154733 25 6 0.000817107 0.001143636 -0.002270809 26 6 0.000393815 -0.000317753 0.000984122 27 6 0.000299130 0.000089557 -0.000163504 28 6 0.001004760 -0.000020935 0.000600967 29 6 -0.000156147 0.000469648 -0.001673963 30 6 -0.000284837 -0.000104276 0.000174197 31 6 -0.001655586 -0.000504754 0.000657707 32 1 0.000341816 -0.000013935 -0.000390592 33 1 -0.000262588 0.000274103 0.000330083 34 1 0.000181107 0.000257919 -0.000186423 35 1 -0.000094572 -0.000351688 -0.000297707 36 1 0.000104708 -0.000040897 -0.000048965 37 1 -0.000101714 0.000093983 0.000014749 38 1 -0.000405182 -0.000203495 -0.000389856 39 1 -0.000458975 0.000073569 -0.000278485 40 1 0.000068305 -0.000053408 0.000196103 41 1 0.000252589 0.000027814 -0.000167041 42 1 0.000228765 -0.000017422 0.000047995 43 1 0.000000745 -0.000083823 0.000230759 44 1 0.000056069 0.000080858 -0.000211896 45 1 0.000148160 0.000197637 -0.000263999 46 1 0.000603271 0.000243855 -0.000330268 47 1 -0.000302027 -0.000154431 0.000341336 48 1 -0.000339736 -0.000050164 -0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240358 RMS 0.000748307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780693 RMS 0.000468638 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=-2.79244812D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04842804 RMS(Int)= 0.00041487 Iteration 2 RMS(Cart)= 0.00083718 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00069 0.00000 -0.00219 -0.00219 3.29776 R2 3.23699 -0.00070 0.00000 -0.00236 -0.00236 3.23463 R3 2.55983 -0.00115 0.00000 -0.00212 -0.00212 2.55771 R4 2.52595 0.00196 0.00000 0.00339 0.00339 2.52933 R5 2.65192 0.00183 0.00000 0.00406 0.00406 2.65598 R6 1.83585 -0.00008 0.00000 -0.00015 -0.00015 1.83570 R7 2.55009 0.00126 0.00000 0.00201 0.00201 2.55210 R8 2.72653 0.00052 0.00000 0.00132 0.00132 2.72786 R9 2.53490 -0.00171 0.00000 -0.00313 -0.00313 2.53177 R10 2.44255 0.00181 0.00000 0.00276 0.00276 2.44531 R11 2.59730 0.00110 0.00000 0.00234 0.00234 2.59964 R12 2.49609 -0.00063 0.00000 -0.00104 -0.00104 2.49505 R13 2.48978 0.00278 0.00000 0.00461 0.00461 2.49439 R14 2.55286 0.00112 0.00000 0.00229 0.00229 2.55514 R15 2.18990 0.00111 0.00000 0.00086 0.00086 2.19076 R16 2.93745 0.00044 0.00000 0.00160 0.00160 2.93905 R17 2.91571 0.00043 0.00000 0.00153 0.00153 2.91724 R18 2.88466 0.00008 0.00000 0.00028 0.00028 2.88494 R19 2.88369 0.00019 0.00000 0.00064 0.00064 2.88433 R20 2.83352 0.00049 0.00000 0.00152 0.00152 2.83504 R21 2.06324 -0.00047 0.00000 -0.00136 -0.00136 2.06187 R22 2.05768 -0.00017 0.00000 -0.00050 -0.00050 2.05719 R23 2.05153 -0.00031 0.00000 -0.00089 -0.00089 2.05064 R24 2.62500 0.00027 0.00000 0.00058 0.00058 2.62559 R25 2.63080 0.00046 0.00000 0.00101 0.00101 2.63180 R26 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R27 2.05768 -0.00007 0.00000 -0.00020 -0.00020 2.05748 R28 2.05721 -0.00011 0.00000 -0.00032 -0.00032 2.05689 R29 2.60775 0.00010 0.00000 0.00019 0.00019 2.60794 R30 2.62186 0.00016 0.00000 0.00035 0.00035 2.62222 R31 2.04061 -0.00010 0.00000 -0.00028 -0.00028 2.04033 R32 2.58572 -0.00007 0.00000 -0.00022 -0.00023 2.58549 R33 2.77109 0.00018 0.00000 0.00049 0.00049 2.77157 R34 2.61458 0.00005 0.00000 0.00009 0.00009 2.61467 R35 2.03858 0.00011 0.00000 0.00030 0.00030 2.03888 R36 2.61246 0.00008 0.00000 0.00016 0.00016 2.61262 R37 2.04013 0.00008 0.00000 0.00022 0.00022 2.04036 R38 2.03573 -0.00003 0.00000 -0.00009 -0.00009 2.03564 R39 2.03359 0.00018 0.00000 0.00049 0.00049 2.03408 R40 2.64105 0.00079 0.00000 0.00173 0.00172 2.64277 R41 2.64160 0.00105 0.00000 0.00226 0.00226 2.64386 R42 2.03487 0.00020 0.00000 0.00055 0.00055 2.03542 R43 2.61026 -0.00019 0.00000 -0.00037 -0.00037 2.60989 R44 2.04346 -0.00031 0.00000 -0.00087 -0.00087 2.04258 R45 2.61182 -0.00035 0.00000 -0.00072 -0.00072 2.61109 R46 2.04122 -0.00034 0.00000 -0.00093 -0.00093 2.04028 R47 2.64201 0.00079 0.00000 0.00174 0.00174 2.64375 R48 2.04176 -0.00007 0.00000 -0.00019 -0.00019 2.04158 R49 2.64013 0.00053 0.00000 0.00115 0.00115 2.64128 R50 2.04197 -0.00002 0.00000 -0.00006 -0.00006 2.04191 R51 2.69836 -0.00074 0.00000 -0.00179 -0.00179 2.69657 A1 1.55705 0.00080 0.00000 0.00237 0.00237 1.55943 A2 1.86585 0.00012 0.00000 0.00076 0.00076 1.86661 A3 2.09040 0.00020 0.00000 0.00129 0.00129 2.09169 A4 1.91108 0.00041 0.00000 0.00126 0.00125 1.91233 A5 2.27190 -0.00060 0.00000 -0.00191 -0.00191 2.26998 A6 1.95667 -0.00055 0.00000 -0.00122 -0.00122 1.95545 A7 1.78755 0.00119 0.00000 0.00404 0.00404 1.79159 A8 1.78933 0.00089 0.00000 0.00515 0.00515 1.79448 A9 1.87296 0.00041 0.00000 0.00412 0.00412 1.87708 A10 1.89613 0.00009 0.00000 0.00164 0.00164 1.89777 A11 1.92852 -0.00036 0.00000 -0.00307 -0.00307 1.92546 A12 1.91860 -0.00029 0.00000 -0.00115 -0.00116 1.91744 A13 1.90877 -0.00006 0.00000 -0.00132 -0.00132 1.90745 A14 1.93774 0.00021 0.00000 -0.00008 -0.00008 1.93766 A15 1.93643 0.00020 0.00000 0.00290 0.00289 1.93931 A16 1.94420 0.00013 0.00000 0.00361 0.00360 1.94780 A17 1.85362 -0.00006 0.00000 -0.00170 -0.00169 1.85193 A18 1.92088 0.00004 0.00000 0.00235 0.00233 1.92321 A19 1.92053 -0.00029 0.00000 -0.00580 -0.00580 1.91473 A20 1.88643 -0.00003 0.00000 -0.00181 -0.00180 1.88462 A21 1.93059 -0.00004 0.00000 0.00002 0.00002 1.93061 A22 1.90440 -0.00028 0.00000 -0.00265 -0.00265 1.90174 A23 1.88404 0.00001 0.00000 -0.00059 -0.00059 1.88346 A24 1.88240 0.00042 0.00000 0.00395 0.00395 1.88634 A25 1.95383 0.00004 0.00000 0.00070 0.00070 1.95453 A26 1.90817 -0.00015 0.00000 -0.00158 -0.00158 1.90658 A27 2.14462 -0.00040 0.00000 -0.00166 -0.00166 2.14296 A28 2.10579 0.00037 0.00000 0.00141 0.00141 2.10720 A29 2.03274 0.00004 0.00000 0.00025 0.00025 2.03300 A30 1.90829 0.00070 0.00000 0.00496 0.00495 1.91324 A31 1.93107 0.00003 0.00000 -0.00009 -0.00010 1.93097 A32 1.92384 -0.00020 0.00000 -0.00154 -0.00154 1.92230 A33 1.90398 -0.00031 0.00000 -0.00138 -0.00139 1.90260 A34 1.89968 -0.00020 0.00000 -0.00068 -0.00068 1.89900 A35 1.89658 -0.00004 0.00000 -0.00132 -0.00132 1.89526 A36 1.98693 -0.00037 0.00000 -0.00102 -0.00102 1.98591 A37 2.11995 -0.00012 0.00000 -0.00069 -0.00069 2.11925 A38 2.17619 0.00050 0.00000 0.00180 0.00179 2.17799 A39 2.07575 -0.00010 0.00000 -0.00041 -0.00041 2.07534 A40 2.04703 0.00010 0.00000 0.00038 0.00038 2.04741 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16041 A42 2.12932 0.00001 0.00000 0.00019 0.00019 2.12951 A43 2.05269 0.00053 0.00000 0.00323 0.00323 2.05592 A44 2.10116 -0.00054 0.00000 -0.00340 -0.00341 2.09775 A45 1.99879 0.00018 0.00000 0.00080 0.00080 1.99959 A46 2.07013 0.00095 0.00000 0.00377 0.00377 2.07390 A47 2.21421 -0.00113 0.00000 -0.00454 -0.00454 2.20966 A48 2.04595 -0.00025 0.00000 -0.00117 -0.00117 2.04478 A49 2.11451 -0.00006 0.00000 -0.00057 -0.00057 2.11394 A50 2.12272 0.00031 0.00000 0.00174 0.00174 2.12446 A51 2.06925 -0.00034 0.00000 -0.00150 -0.00150 2.06775 A52 2.12456 -0.00013 0.00000 -0.00110 -0.00111 2.12345 A53 2.08938 0.00047 0.00000 0.00260 0.00260 2.09199 A54 1.92873 -0.00097 0.00000 -0.00403 -0.00403 1.92470 A55 2.13825 0.00030 0.00000 0.00088 0.00088 2.13914 A56 2.21620 0.00067 0.00000 0.00315 0.00315 2.21935 A57 1.92532 -0.00005 0.00000 -0.00093 -0.00093 1.92439 A58 2.10990 -0.00014 0.00000 -0.00057 -0.00057 2.10933 A59 2.24795 0.00019 0.00000 0.00149 0.00149 2.24945 A60 2.06898 -0.00020 0.00000 -0.00078 -0.00078 2.06820 A61 2.08548 -0.00035 0.00000 -0.00140 -0.00140 2.08407 A62 2.12873 0.00055 0.00000 0.00218 0.00218 2.13091 A63 2.12856 -0.00098 0.00000 -0.00395 -0.00395 2.12461 A64 2.07894 0.00090 0.00000 0.00358 0.00358 2.08252 A65 2.07568 0.00008 0.00000 0.00037 0.00037 2.07605 A66 2.00780 -0.00152 0.00000 -0.00631 -0.00631 2.00149 A67 2.12206 0.00064 0.00000 0.00239 0.00239 2.12445 A68 2.15331 0.00088 0.00000 0.00391 0.00391 2.15723 A69 2.10828 -0.00011 0.00000 -0.00039 -0.00039 2.10789 A70 2.09741 0.00022 0.00000 0.00123 0.00123 2.09864 A71 2.07744 -0.00011 0.00000 -0.00082 -0.00082 2.07662 A72 2.10612 0.00030 0.00000 0.00139 0.00139 2.10750 A73 2.06858 0.00051 0.00000 0.00343 0.00343 2.07201 A74 2.10849 -0.00081 0.00000 -0.00481 -0.00481 2.10367 A75 2.09250 -0.00042 0.00000 -0.00176 -0.00176 2.09074 A76 2.10309 -0.00028 0.00000 -0.00216 -0.00216 2.10093 A77 2.08759 0.00070 0.00000 0.00392 0.00392 2.09151 A78 2.09426 -0.00076 0.00000 -0.00337 -0.00337 2.09089 A79 2.10183 0.00003 0.00000 -0.00050 -0.00050 2.10133 A80 2.08710 0.00073 0.00000 0.00387 0.00387 2.09097 A81 2.08952 0.00092 0.00000 0.00376 0.00377 2.09329 A82 2.09483 -0.00028 0.00000 -0.00117 -0.00117 2.09366 A83 2.09883 -0.00064 0.00000 -0.00260 -0.00260 2.09624 A84 3.14036 0.00002 0.00000 0.00133 0.00133 3.14169 A85 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D1 0.00518 -0.00004 0.00000 -0.00123 -0.00123 0.00395 D2 -3.12066 -0.00013 0.00000 -0.00802 -0.00801 -3.12868 D3 -0.00464 0.00004 0.00000 0.00226 0.00226 -0.00238 D4 3.13153 0.00004 0.00000 0.00182 0.00182 3.13335 D5 -2.86146 -0.00033 0.00000 -0.02149 -0.02150 -2.88296 D6 -0.78783 -0.00040 0.00000 -0.01968 -0.01968 -0.80750 D7 1.34193 -0.00030 0.00000 -0.02064 -0.02064 1.32129 D8 3.02397 -0.00005 0.00000 -0.00004 -0.00005 3.02392 D9 0.01760 -0.00006 0.00000 -0.00423 -0.00425 0.01335 D10 -1.02320 -0.00019 0.00000 -0.00658 -0.00658 -1.02978 D11 1.04487 0.00012 0.00000 -0.00337 -0.00337 1.04150 D12 3.11688 -0.00021 0.00000 -0.00708 -0.00708 3.10980 D13 1.95131 -0.00007 0.00000 -0.00104 -0.00104 1.95027 D14 -2.26381 0.00024 0.00000 0.00217 0.00217 -2.26164 D15 -0.19179 -0.00009 0.00000 -0.00154 -0.00154 -0.19333 D16 -0.02427 0.00011 0.00000 0.00481 0.00480 -0.01947 D17 3.11569 0.00013 0.00000 0.00549 0.00548 3.12118 D18 -3.01212 0.00000 0.00000 -0.00033 -0.00033 -3.01245 D19 0.12784 0.00003 0.00000 0.00035 0.00035 0.12819 D20 -0.00415 0.00002 0.00000 -0.00018 -0.00018 -0.00433 D21 3.12111 0.00011 0.00000 0.00684 0.00684 3.12795 D22 0.00043 0.00002 0.00000 0.00203 0.00203 0.00247 D23 -3.13003 -0.00002 0.00000 -0.00096 -0.00097 -3.13100 D24 -0.00589 0.00005 0.00000 0.00261 0.00260 -0.00329 D25 3.12990 0.00005 0.00000 0.00217 0.00217 3.13207 D26 0.01905 -0.00006 0.00000 -0.00291 -0.00291 0.01614 D27 -3.12082 -0.00009 0.00000 -0.00362 -0.00363 -3.12445 D28 -0.00802 0.00001 0.00000 0.00011 0.00011 -0.00790 D29 3.13950 0.00001 0.00000 0.00056 0.00056 3.14006 D30 -0.88025 -0.00015 0.00000 -0.04304 -0.04304 -0.92329 D31 1.26625 0.00013 0.00000 -0.03536 -0.03536 1.23089 D32 -2.96697 0.00012 0.00000 -0.03662 -0.03662 -3.00359 D33 -2.93934 -0.00034 0.00000 -0.04674 -0.04674 -2.98609 D34 -0.79284 -0.00006 0.00000 -0.03907 -0.03907 -0.83191 D35 1.25712 -0.00007 0.00000 -0.04032 -0.04032 1.21680 D36 1.21219 -0.00037 0.00000 -0.04505 -0.04505 1.16714 D37 -2.92450 -0.00009 0.00000 -0.03738 -0.03738 -2.96187 D38 -0.87453 -0.00010 0.00000 -0.03863 -0.03863 -0.91316 D39 1.30163 -0.00028 0.00000 -0.01241 -0.01241 1.28922 D40 -0.77978 -0.00016 0.00000 -0.01162 -0.01161 -0.79139 D41 -2.87961 -0.00027 0.00000 -0.01267 -0.01267 -2.89228 D42 -2.93687 0.00011 0.00000 -0.00715 -0.00715 -2.94402 D43 1.26491 0.00022 0.00000 -0.00635 -0.00635 1.25856 D44 -0.83492 0.00011 0.00000 -0.00741 -0.00741 -0.84233 D45 -0.82251 -0.00003 0.00000 -0.00963 -0.00963 -0.83213 D46 -2.90391 0.00009 0.00000 -0.00883 -0.00883 -2.91274 D47 1.27944 -0.00002 0.00000 -0.00989 -0.00989 1.26955 D48 -2.99529 -0.00006 0.00000 -0.03141 -0.03141 -3.02670 D49 0.15525 -0.00007 0.00000 -0.03175 -0.03175 0.12349 D50 1.22993 -0.00032 0.00000 -0.03381 -0.03381 1.19611 D51 -1.90272 -0.00032 0.00000 -0.03416 -0.03416 -1.93688 D52 -0.89020 -0.00004 0.00000 -0.03144 -0.03144 -0.92164 D53 2.26034 -0.00005 0.00000 -0.03179 -0.03178 2.22855 D54 1.12913 0.00017 0.00000 0.00694 0.00694 1.13607 D55 -0.96825 0.00009 0.00000 0.00554 0.00554 -0.96271 D56 -3.06646 0.00024 0.00000 0.00824 0.00824 -3.05821 D57 -1.03077 -0.00016 0.00000 -0.00135 -0.00135 -1.03212 D58 -3.12815 -0.00024 0.00000 -0.00275 -0.00275 -3.13090 D59 1.05683 -0.00008 0.00000 -0.00004 -0.00005 1.05679 D60 -3.10784 0.00004 0.00000 0.00302 0.00302 -3.10482 D61 1.07797 -0.00004 0.00000 0.00162 0.00162 1.07959 D62 -1.02024 0.00011 0.00000 0.00432 0.00432 -1.01592 D63 1.88599 -0.00007 0.00000 0.00233 0.00233 1.88832 D64 -1.23808 -0.00017 0.00000 -0.00519 -0.00520 -1.24328 D65 -2.24182 0.00030 0.00000 0.01024 0.01024 -2.23158 D66 0.91729 0.00020 0.00000 0.00271 0.00271 0.92000 D67 -0.14401 -0.00005 0.00000 0.00346 0.00346 -0.14055 D68 3.01510 -0.00015 0.00000 -0.00407 -0.00407 3.01102 D69 0.01360 -0.00006 0.00000 -0.00240 -0.00240 0.01119 D70 -3.13686 -0.00002 0.00000 -0.00096 -0.00096 -3.13783 D71 -3.13659 -0.00005 0.00000 -0.00207 -0.00207 -3.13866 D72 -0.00387 -0.00002 0.00000 -0.00063 -0.00063 -0.00450 D73 3.13378 0.00002 0.00000 0.00110 0.00110 3.13489 D74 -0.00197 -0.00004 0.00000 -0.00176 -0.00176 -0.00373 D75 0.00058 0.00002 0.00000 0.00079 0.00079 0.00137 D76 -3.13517 -0.00004 0.00000 -0.00207 -0.00207 -3.13724 D77 3.13704 0.00004 0.00000 0.00190 0.00190 3.13895 D78 -0.00075 0.00002 0.00000 0.00069 0.00069 -0.00006 D79 0.00419 0.00001 0.00000 0.00049 0.00049 0.00467 D80 -3.13361 -0.00002 0.00000 -0.00073 -0.00072 -3.13433 D81 0.00212 -0.00002 0.00000 -0.00083 -0.00083 0.00129 D82 -3.14101 -0.00001 0.00000 -0.00048 -0.00048 -3.14149 D83 3.13772 0.00005 0.00000 0.00212 0.00212 3.13984 D84 -0.00542 0.00006 0.00000 0.00248 0.00247 -0.00295 D85 0.00346 -0.00005 0.00000 -0.00292 -0.00292 0.00055 D86 -3.13216 -0.00004 0.00000 -0.00242 -0.00242 -3.13458 D87 3.13284 0.00001 0.00000 0.00043 0.00042 3.13327 D88 -0.00278 0.00001 0.00000 0.00092 0.00092 -0.00186 D89 -3.01237 -0.00000 0.00000 -0.00066 -0.00066 -3.01303 D90 0.13206 -0.00001 0.00000 -0.00094 -0.00094 0.13112 D91 0.14189 -0.00006 0.00000 -0.00411 -0.00411 0.13777 D92 -2.99688 -0.00006 0.00000 -0.00439 -0.00439 -3.00126 D93 3.14044 0.00002 0.00000 0.00087 0.00087 3.14131 D94 -0.00120 -0.00001 0.00000 -0.00050 -0.00050 -0.00171 D95 -0.00497 0.00005 0.00000 0.00208 0.00208 -0.00288 D96 3.13657 0.00002 0.00000 0.00071 0.00071 3.13728 D97 3.13973 -0.00002 0.00000 -0.00071 -0.00071 3.13902 D98 -0.00181 0.00002 0.00000 0.00068 0.00068 -0.00113 D99 -0.00035 -0.00002 0.00000 -0.00105 -0.00105 -0.00140 D100 3.14130 0.00001 0.00000 0.00034 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00071 -0.00071 -3.13375 D102 0.01935 -0.00005 0.00000 -0.00221 -0.00221 0.01714 D103 0.00573 -0.00001 0.00000 -0.00043 -0.00043 0.00530 D104 -3.12507 -0.00004 0.00000 -0.00193 -0.00193 -3.12700 D105 3.13400 0.00002 0.00000 0.00097 0.00097 3.13497 D106 -0.00453 0.00002 0.00000 0.00106 0.00106 -0.00346 D107 -0.00485 0.00002 0.00000 0.00071 0.00071 -0.00414 D108 3.13981 0.00002 0.00000 0.00080 0.00080 3.14061 D109 -0.00277 -0.00000 0.00000 -0.00013 -0.00013 -0.00290 D110 -3.13949 -0.00001 0.00000 -0.00055 -0.00055 -3.14004 D111 3.12816 0.00003 0.00000 0.00136 0.00136 3.12952 D112 -0.00856 0.00002 0.00000 0.00094 0.00094 -0.00762 D113 0.00101 -0.00001 0.00000 -0.00042 -0.00042 0.00059 D114 -3.13920 0.00000 0.00000 0.00003 0.00003 -3.13917 D115 3.13947 -0.00001 0.00000 -0.00050 -0.00050 3.13897 D116 -0.00074 -0.00000 0.00000 -0.00004 -0.00004 -0.00079 D117 -0.00115 0.00001 0.00000 0.00043 0.00042 -0.00073 D118 -3.14076 -0.00000 0.00000 -0.00010 -0.00010 -3.14086 D119 3.13561 0.00002 0.00000 0.00082 0.00082 3.13643 D120 -0.00400 0.00001 0.00000 0.00030 0.00030 -0.00370 D121 0.00202 -0.00000 0.00000 -0.00015 -0.00015 0.00188 D122 -3.14156 0.00001 0.00000 0.00038 0.00038 -3.14118 D123 -3.14093 -0.00001 0.00000 -0.00061 -0.00061 -3.14154 D124 -0.00133 -0.00000 0.00000 -0.00008 -0.00008 -0.00141 Item Value Threshold Converged? Maximum Force 0.002781 0.000002 NO RMS Force 0.000469 0.000001 NO Maximum Displacement 0.210128 0.000006 NO RMS Displacement 0.048401 0.000004 NO Predicted change in Energy=-1.431011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750565 -1.635627 2.614788 2 9 0 -3.576161 -0.878659 1.746647 3 9 0 -6.915006 -0.951457 -1.522808 4 8 0 -0.772764 0.277406 -1.220109 5 7 0 -2.141224 1.992198 0.792728 6 7 0 1.547176 -1.059649 0.253674 7 7 0 -1.913231 2.729220 -0.315741 8 7 0 -3.738020 3.479656 0.765543 9 7 0 8.599984 0.893002 -1.748234 10 6 0 -1.495577 -0.198576 -0.112693 11 6 0 -0.878177 -1.565758 0.297812 12 6 0 -1.350169 0.811512 1.045628 13 6 0 -2.962863 -0.398879 -0.483630 14 6 0 -0.807349 -2.517010 -0.893723 15 6 0 0.482326 -1.396725 0.907057 16 6 0 -3.935790 -0.734283 0.449832 17 6 0 -3.389050 -0.259690 -1.802181 18 6 0 2.647498 -0.964224 1.073827 19 6 0 -5.266382 -0.924396 0.136861 20 6 0 -4.714325 -0.443356 -2.170141 21 6 0 -3.238401 2.444485 1.414490 22 6 0 2.401341 -1.242470 2.390608 23 6 0 -5.631145 -0.772877 -1.189188 24 6 0 3.934950 -0.577038 0.487632 25 6 0 -2.897015 3.609274 -0.285241 26 6 0 5.119917 -0.607597 1.229729 27 6 0 3.982762 -0.162759 -0.847839 28 6 0 6.320168 -0.229892 0.660382 29 6 0 5.178398 0.215925 -1.427698 30 6 0 6.355770 0.185479 -0.675069 31 6 0 7.594070 0.575648 -1.267188 32 1 0 -1.539624 -1.979861 1.060370 33 1 0 -0.301848 1.096437 1.115814 34 1 0 -1.670818 0.391621 1.993482 35 1 0 -0.119358 -2.121272 -1.636269 36 1 0 -1.789466 -2.636511 -1.348243 37 1 0 -0.452473 -3.494506 -0.572317 38 1 0 -0.996868 1.217115 -1.321890 39 1 0 -2.649544 -0.003368 -2.545935 40 1 0 -5.987605 -1.177844 0.898232 41 1 0 -5.038594 -0.334107 -3.194196 42 1 0 -3.622051 1.993897 2.314588 43 1 0 3.084345 -1.232415 3.222485 44 1 0 -3.002257 4.367546 -1.042929 45 1 0 5.109263 -0.937034 2.259134 46 1 0 3.065873 -0.141468 -1.417535 47 1 0 7.231966 -0.257357 1.239205 48 1 0 5.208380 0.537058 -2.458971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.477412 0.000000 3 F 8.737778 4.673599 0.000000 4 O 4.548259 4.242305 6.271273 0.000000 5 N 4.984321 3.348257 6.067603 2.977366 0.000000 6 N 2.557577 5.339504 8.647319 3.056448 4.817535 7 N 5.893699 4.476111 6.326306 2.851305 1.350513 8 N 7.052178 4.470310 5.913083 4.794785 2.182436 9 N 9.329700 12.791069 15.625868 9.407777 11.092261 10 C 3.814370 2.872018 5.650263 1.405484 2.456856 11 C 2.833030 3.138526 6.335245 2.390073 3.807793 12 C 3.586619 2.881518 6.377486 2.398380 1.443519 13 C 4.991922 2.362299 4.123672 2.407549 2.832213 14 C 3.938729 4.161978 6.336416 2.813624 4.995628 15 C 1.745099 4.176675 7.798912 2.983756 4.287294 16 C 5.240360 1.353480 3.579693 3.717115 3.282034 17 C 6.207997 3.607259 3.604020 2.733538 3.655356 18 C 2.534502 6.260506 9.908792 4.301393 5.634830 19 C 6.545962 2.334598 2.339486 4.845441 4.324731 20 C 7.360847 4.101967 2.349511 4.118004 4.618589 21 C 5.830941 3.356738 5.803237 4.209121 1.339756 22 C 1.711693 6.023086 10.109097 5.042047 5.800965 23 C 7.479358 3.585147 1.338466 4.970705 4.873724 24 C 3.973123 7.621868 11.040996 5.080258 6.604086 25 C 7.015981 4.973062 6.202910 4.060513 2.085227 26 C 4.697497 8.715644 12.350468 6.442719 7.724900 27 C 4.960467 8.023789 10.947099 4.790341 6.696156 28 C 6.067641 9.976882 13.433421 7.355493 8.749306 29 C 6.275002 9.376400 12.149990 5.955099 7.852535 30 C 6.749660 10.278149 13.346340 7.149932 8.810084 31 C 8.172700 11.660714 14.591459 8.372280 10.051160 32 H 2.789208 2.414768 6.051872 3.299077 4.026265 33 H 3.289174 3.875574 7.408782 2.519744 2.071250 34 H 3.218517 2.303230 6.455204 3.338669 2.055466 35 H 4.366246 4.993765 6.896533 2.520671 5.187351 36 H 4.812395 3.982545 5.398244 3.088853 5.111990 37 H 3.880769 4.688035 7.009627 3.840513 5.900775 38 H 5.166148 4.523376 6.306142 0.971409 2.526245 39 H 6.392032 4.477835 4.487741 2.314941 3.922671 40 H 6.968433 2.573788 2.602453 5.813750 4.985474 41 H 8.303771 5.181426 2.587582 4.740071 5.449955 42 H 5.690636 2.928522 5.851860 4.853747 2.123419 43 H 2.445078 6.831220 11.071755 6.074001 6.603667 44 H 7.968730 5.969403 6.620550 4.661682 3.123026 45 H 4.428630 8.700726 12.605012 6.941054 7.956149 46 H 4.883932 7.394059 10.014246 3.866468 6.045797 47 H 6.767601 10.837856 14.430777 8.391061 9.649691 48 H 7.094766 9.841729 12.250248 6.113615 8.167476 6 7 8 9 10 6 N 0.000000 7 N 5.162768 0.000000 8 N 6.985742 2.249930 0.000000 9 N 7.587000 10.768073 12.854423 0.000000 10 C 3.183397 2.964398 4.396503 10.285274 0.000000 11 C 2.477989 4.460339 5.818392 10.003366 1.555276 12 C 3.538790 2.418257 3.591556 10.335271 1.543738 13 C 4.617432 3.303773 4.147811 11.703315 1.526645 14 C 2.997368 5.392584 6.877645 10.042723 2.541417 15 C 1.294000 4.925175 6.450615 8.842499 2.527360 16 C 5.496112 4.083222 4.230375 12.830633 2.560870 17 C 5.406737 3.649813 4.549472 12.044440 2.538375 18 C 1.375669 6.030976 7.785753 6.844370 4.377112 19 C 6.815901 4.979697 4.703914 14.111435 3.848125 20 C 6.742484 4.620624 4.996142 13.387855 3.827969 21 C 6.043855 2.197919 1.319974 12.351407 3.515038 22 C 2.308572 6.458651 7.913979 7.753284 4.747862 23 C 7.327508 5.181745 5.048657 14.339201 4.311797 24 C 2.447266 6.765941 8.683805 5.377979 5.476700 25 C 6.468393 1.320325 1.352123 11.903758 4.061222 26 C 3.731154 7.936497 9.766481 4.819847 6.762703 27 C 2.819543 6.588581 8.687961 4.821211 5.527560 28 C 4.861621 8.803295 10.720958 3.501411 7.853947 29 C 4.199985 7.605544 9.744986 3.502631 6.814909 30 C 5.053265 8.658875 10.715016 2.586265 7.880826 31 C 6.446095 9.794482 11.873564 1.159302 9.195322 32 H 3.320524 4.920234 5.892894 10.906568 2.133305 33 H 2.968313 2.704050 4.196391 9.353436 2.147388 34 H 3.935556 3.294790 3.913709 10.942632 2.194315 35 H 2.734276 5.337513 7.087581 9.226338 2.812832 36 H 4.023160 5.465569 6.758139 10.979896 2.748906 37 H 3.257205 6.398000 7.824552 10.128177 3.487474 38 H 3.760082 2.034335 4.121939 9.611783 1.927446 39 H 5.154222 3.603188 4.927689 11.313341 2.700077 40 H 7.563224 5.774029 5.174026 14.969634 4.707362 41 H 7.469042 5.238070 5.649408 13.769800 4.697553 42 H 6.347631 3.221707 2.149528 12.926586 3.901349 43 H 3.347622 7.293103 8.647823 7.723193 5.759159 44 H 7.199511 2.097354 2.144823 12.131855 4.897438 45 H 4.089665 8.329875 10.000619 5.620780 7.056542 46 H 2.437711 5.852032 8.010701 5.639669 4.744755 47 H 5.825099 9.745364 11.598716 3.481319 8.831822 48 H 4.828285 7.753474 9.954620 3.483506 7.140673 11 12 13 14 15 11 C 0.000000 12 C 2.536419 0.000000 13 C 2.513598 2.530703 0.000000 14 C 1.526320 3.890346 3.049736 0.000000 15 C 1.500240 2.872899 3.846951 2.482159 0.000000 16 C 3.172295 3.070813 1.389400 3.843227 4.490838 17 C 3.524240 3.662585 1.392691 3.547670 4.860079 18 C 3.659839 4.374400 5.849909 4.268298 2.214236 19 C 4.437747 4.379036 2.442822 4.845771 5.819273 20 C 4.697511 4.820104 2.431855 4.603666 6.114183 21 C 4.785361 2.523505 3.429795 5.987845 5.371795 22 C 3.903786 4.483485 6.143905 4.765184 2.430501 23 C 5.042870 5.082465 2.785214 5.137928 6.492916 24 C 4.917294 5.492896 6.968135 5.306697 3.573292 25 C 5.585394 3.462863 4.013600 6.501408 6.156423 26 C 6.145215 6.626445 8.265016 6.579316 4.715304 27 C 5.187451 5.742349 6.959174 5.337581 4.105532 28 C 7.330222 7.750290 9.354783 7.645106 5.958418 29 C 6.544759 7.006729 8.218842 6.601760 5.486786 30 C 7.506218 7.920493 9.338899 7.659082 6.285208 31 C 8.877714 9.241436 10.630733 8.960349 7.693796 32 H 1.091095 2.797834 2.628507 2.154817 2.109937 33 H 2.844040 1.088616 3.446039 4.165425 2.621901 34 H 2.708305 1.085151 2.903507 4.188278 3.002421 35 H 2.150597 4.160371 3.518626 1.086883 2.712103 36 H 2.164822 4.220481 2.670470 1.088771 3.432854 37 H 2.158336 4.686725 3.986581 1.088457 2.731864 38 H 3.222096 2.427853 2.679412 3.763367 3.740104 39 H 3.696715 3.905346 2.123134 3.527305 4.865512 40 H 5.159190 5.048275 3.415464 5.642652 6.473638 41 H 5.569574 5.735244 3.414678 5.287785 6.959166 42 H 4.926194 2.858277 3.740311 6.209999 5.506666 43 H 4.936234 5.346144 7.141343 5.808497 3.486934 44 H 6.443090 4.442617 4.799289 7.227516 7.012246 45 H 6.331785 6.801049 8.542340 6.887897 4.842310 46 H 4.530623 5.145558 6.106070 4.573776 3.695148 47 H 8.268770 8.650607 10.340344 8.618933 6.853184 48 H 7.004845 7.441243 8.458555 6.925773 6.115983 16 17 18 19 20 16 C 0.000000 17 C 2.365529 0.000000 18 C 6.616791 6.723667 0.000000 19 C 1.380061 2.779586 7.969252 0.000000 20 C 2.748638 1.387617 8.061704 2.420418 0.000000 21 C 3.394331 4.205025 6.810224 4.134538 4.834000 22 C 6.647111 7.216229 1.368183 7.998407 8.489506 23 C 2.358412 2.380359 8.584508 1.383625 1.382538 24 C 7.872400 7.680164 1.466652 9.214565 9.049397 25 C 4.526132 4.184745 7.314751 5.132859 4.824860 26 C 9.090111 9.039692 2.502867 10.448441 10.406652 27 C 8.044505 7.433961 2.473475 9.332545 8.801508 28 C 10.270511 10.016687 3.768114 11.619145 11.393746 29 C 9.353952 8.588807 3.749111 10.622693 9.942426 30 C 10.393631 9.819882 4.258138 11.703225 11.188283 31 C 11.730376 11.027825 5.685079 13.023544 12.383468 32 H 2.768724 3.817534 4.308560 3.981909 4.782862 33 H 4.123178 4.459214 3.598156 5.448735 5.713004 34 H 2.963210 4.217060 4.618651 4.255235 5.224546 35 H 4.565162 3.766151 4.042137 5.573899 4.920787 36 H 3.385003 2.900690 5.324436 4.150399 3.747031 37 H 4.560385 4.538732 4.326885 5.502919 5.479593 38 H 3.947684 2.852046 4.876382 4.994274 4.158868 39 H 3.341150 1.079694 6.487263 3.859213 2.144325 40 H 2.146569 3.858462 8.639530 1.078928 3.402298 41 H 3.828218 2.159684 8.814140 3.390615 1.079710 42 H 3.319445 4.699014 7.042529 3.995342 5.219776 43 H 7.564260 8.252170 2.208957 8.907895 9.514319 44 H 5.397081 4.705039 8.051594 5.875613 5.229394 45 H 9.226465 9.443219 2.732394 10.590477 10.787264 46 H 7.270610 6.467454 2.656849 8.512086 7.822342 47 H 11.205773 11.047897 4.641590 12.564586 12.424657 48 H 9.679529 8.659214 4.614393 10.890126 9.975205 21 22 23 24 25 21 C 0.000000 22 C 6.808313 0.000000 23 C 4.780772 8.806605 0.000000 24 C 7.838726 2.532996 9.713920 0.000000 25 C 2.088628 7.666301 5.243647 8.049738 0.000000 26 C 8.900046 3.023468 11.021062 1.398495 9.184135 27 C 8.003815 3.762208 9.639293 1.399071 7.866135 28 C 9.954255 4.401840 12.105768 2.416530 10.029449 29 C 9.158985 4.941500 10.857294 2.417322 8.833590 30 C 10.075588 5.203356 12.036150 2.791716 9.873620 31 C 11.314873 6.606773 13.294017 4.218677 10.964943 32 H 4.752481 4.224273 4.822641 5.680396 5.906912 33 H 3.244962 3.795104 6.099899 4.598433 3.874558 34 H 2.647035 4.405729 5.212450 5.884770 4.129096 35 H 6.315195 4.831351 5.691910 4.830427 6.509978 36 H 5.962266 5.786642 4.272812 6.354589 6.431677 37 H 6.854225 4.689865 5.882724 5.374438 7.518104 38 H 3.744152 5.601787 5.045215 5.551232 3.226085 39 H 4.692941 7.170514 3.364944 7.272358 4.268859 40 H 4.576671 8.520903 2.156012 9.949204 5.819696 41 H 5.674615 9.347074 2.136280 9.702544 5.347769 42 H 1.077216 6.838209 4.895707 8.188757 3.145510 43 H 7.534291 1.076390 9.779253 2.938106 8.457113 44 H 3.129351 8.512363 5.775500 8.655424 1.077100 45 H 9.046081 2.728262 11.281588 2.155650 9.552133 46 H 7.379118 4.019422 8.722898 2.138849 7.134858 47 H 10.814770 5.062718 13.100476 3.396671 10.948563 48 H 9.486310 5.879166 10.991978 3.397838 8.936501 26 27 28 29 30 26 C 0.000000 27 C 2.409832 0.000000 28 C 1.381093 2.782571 0.000000 29 C 2.782719 1.381731 2.421254 0.000000 30 C 2.405110 2.404638 1.399010 1.397706 0.000000 31 C 3.708920 3.709803 2.446885 2.447577 1.426963 32 H 6.801564 6.118813 8.062177 7.492915 8.368852 33 H 5.684386 4.878463 6.768874 6.105559 6.954207 34 H 6.906218 6.351647 8.125226 7.658140 8.461075 35 H 6.160776 4.613544 7.093618 5.794153 6.940626 36 H 7.648660 6.299879 8.694398 7.529531 8.646483 37 H 6.529405 5.554076 7.618786 6.797476 7.739833 38 H 6.874256 5.188978 7.717658 6.256795 7.452781 39 H 8.659403 6.848097 9.528248 7.910450 9.199538 40 H 11.127089 10.172875 12.346516 11.490525 12.517701 41 H 11.083377 9.323069 11.995419 10.383158 11.681074 42 H 9.185135 8.513830 10.321306 9.726962 10.571913 43 H 2.916338 4.303354 4.247349 5.301599 5.282383 44 H 9.792177 8.327798 10.533058 9.181891 10.256592 45 H 1.080888 3.394376 2.126582 3.863525 3.379847 46 H 3.382954 1.079672 3.862122 2.142567 3.388447 47 H 2.140913 3.862904 1.080355 3.399045 2.151340 48 H 3.863232 2.141874 3.399212 1.080532 2.149981 31 32 33 34 35 31 C 0.000000 32 H 9.765885 0.000000 33 H 8.264106 3.316439 0.000000 34 H 9.823644 2.551831 1.772328 0.000000 35 H 8.179643 3.051067 4.238032 4.679397 0.000000 36 H 9.918431 2.508989 4.713755 4.511185 1.771353 37 H 9.044105 2.478247 4.893794 4.813489 1.768822 38 H 8.615027 4.023729 2.537718 3.482433 3.466077 39 H 10.339346 4.259563 4.486608 4.660497 3.422697 40 H 13.864547 4.522616 6.127603 4.722017 6.461430 41 H 12.811136 5.749141 6.561966 6.227407 5.460767 42 H 11.859254 4.658360 3.642285 2.545134 6.694232 43 H 6.615427 5.158925 4.618216 5.172960 5.887382 44 H 11.256595 6.844906 4.759468 5.176921 7.125161 45 H 4.571370 6.836096 5.892564 6.914144 6.626844 46 H 4.587093 5.543492 4.392245 5.861354 3.756750 47 H 2.665899 8.940906 7.655478 8.958219 8.110765 48 H 2.667086 8.015996 6.592011 8.195661 6.010687 36 37 38 39 40 36 H 0.000000 37 H 1.767985 0.000000 38 H 3.934379 4.801833 0.000000 39 H 3.017887 4.572782 2.391486 0.000000 40 H 4.979832 6.177955 5.964246 4.938049 0.000000 41 H 4.389241 6.155882 4.716711 2.497436 4.284914 42 H 6.181859 6.964410 4.551807 5.344111 4.202600 43 H 6.827670 5.659209 6.580869 8.225734 9.365116 44 H 7.114836 8.278571 3.744946 4.635550 6.590278 45 H 7.968303 6.744677 7.399251 9.173849 11.182599 46 H 5.459337 4.933154 4.284946 5.827380 9.402251 47 H 9.682020 8.532956 8.743397 10.584708 13.255966 48 H 7.763705 7.201265 6.345119 7.876967 11.813627 41 42 43 44 45 41 H 0.000000 42 H 6.145966 0.000000 43 H 10.390519 7.497274 0.000000 44 H 5.556992 4.158278 9.305914 0.000000 45 H 11.536088 9.210281 2.261766 10.239089 0.000000 46 H 8.299158 7.950903 4.766580 7.569263 4.280918 47 H 13.047129 11.137068 4.699670 11.460244 2.451140 48 H 10.310187 10.143262 6.318346 9.170190 4.944015 46 47 48 46 H 0.000000 47 H 4.942472 0.000000 48 H 2.476958 4.289813 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2859349 0.0627872 0.0606382 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.7278896683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.6880805529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.006088 -0.004206 -0.007359 Rot= 1.000000 0.000552 0.000118 -0.000328 Ang= 0.07 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 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3654 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3389 3125. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55513183 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022093 0.000019775 -0.000321197 2 9 0.000099923 0.000188042 -0.000453385 3 9 -0.000631702 -0.000104690 -0.000155274 4 8 0.000554698 -0.000472011 0.000217801 5 7 -0.000107799 0.000864429 -0.000448985 6 7 0.000615055 0.000231902 -0.000387385 7 7 0.000420944 -0.000559125 -0.000497450 8 7 -0.000988699 0.000924649 0.000288888 9 7 0.000106855 0.000021559 -0.000027837 10 6 -0.000284134 -0.000537907 0.000299068 11 6 -0.000167482 0.000432590 -0.000151830 12 6 0.000476149 -0.000453036 -0.000401180 13 6 -0.000102714 0.000219912 -0.000215676 14 6 0.000109105 0.000216812 0.000152814 15 6 -0.000291686 0.000205397 0.000535667 16 6 0.000330289 -0.000084744 0.000691589 17 6 0.000203897 0.000351120 0.000389963 18 6 -0.000205984 -0.000213128 -0.000354289 19 6 -0.000395773 -0.000055501 -0.000189622 20 6 -0.000476511 -0.000024455 -0.000057651 21 6 0.000429879 -0.000253206 -0.001063900 22 6 -0.000171783 0.000029565 0.000189944 23 6 0.001035435 0.000198410 0.000289927 24 6 -0.000259632 0.000059327 -0.000239567 25 6 0.000013151 -0.001040260 0.001367089 26 6 -0.000088395 -0.000021572 0.000042958 27 6 -0.000105734 -0.000259027 0.000655224 28 6 0.000201977 0.000098362 -0.000221001 29 6 0.000239105 0.000115380 -0.000226716 30 6 -0.000068350 -0.000080178 0.000253840 31 6 -0.000064842 0.000004600 -0.000060998 32 1 0.000003256 0.000068429 -0.000180942 33 1 -0.000012107 0.000005443 0.000066135 34 1 -0.000308431 -0.000176116 0.000242338 35 1 0.000057463 0.000008237 -0.000226509 36 1 0.000100343 -0.000008205 0.000049959 37 1 0.000097635 -0.000003564 -0.000036855 38 1 0.000026432 0.000089770 0.000243737 39 1 -0.000211282 -0.000234014 -0.000166731 40 1 0.000059834 -0.000021210 -0.000007522 41 1 0.000098215 0.000006385 0.000041638 42 1 -0.000104211 0.000303351 0.000010851 43 1 -0.000126898 0.000017364 0.000020373 44 1 -0.000019989 -0.000088975 0.000122676 45 1 0.000019071 0.000032458 -0.000059048 46 1 -0.000057329 0.000014858 -0.000085037 47 1 -0.000047538 -0.000005676 -0.000023761 48 1 -0.000021800 -0.000031525 0.000087871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367089 RMS 0.000335939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254510 RMS 0.000261167 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= -8.92D-05 DEPred=-1.43D-04 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7081D-01 Trust test= 6.24D-01 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00277 0.00409 0.00434 0.00783 Eigenvalues --- 0.01134 0.01206 0.01296 0.01457 0.01652 Eigenvalues --- 0.01720 0.01720 0.01739 0.01784 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 0.02292 Eigenvalues --- 0.02313 0.02317 0.02328 0.02336 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03902 0.04445 Eigenvalues --- 0.04802 0.04938 0.05456 0.05666 0.05763 Eigenvalues --- 0.05830 0.06411 0.07029 0.09205 0.12616 Eigenvalues --- 0.14889 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 0.16048 0.16729 Eigenvalues --- 0.16802 0.17423 0.18107 0.21570 0.22013 Eigenvalues --- 0.22382 0.22481 0.23247 0.23632 0.23767 Eigenvalues --- 0.23869 0.24106 0.24536 0.24634 0.24772 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26682 0.28041 0.29687 0.29774 Eigenvalues --- 0.30137 0.30408 0.32714 0.33399 0.34560 Eigenvalues --- 0.34936 0.34947 0.34974 0.35183 0.35473 Eigenvalues --- 0.35817 0.35926 0.35938 0.35994 0.36015 Eigenvalues --- 0.36052 0.36145 0.36227 0.36328 0.36423 Eigenvalues --- 0.36499 0.39086 0.41307 0.42133 0.42882 Eigenvalues --- 0.43400 0.43710 0.45027 0.45993 0.46253 Eigenvalues --- 0.47310 0.47384 0.47725 0.47980 0.48082 Eigenvalues --- 0.48333 0.48817 0.48892 0.49703 0.52259 Eigenvalues --- 0.53077 0.53608 0.55667 0.56876 0.59666 Eigenvalues --- 0.61767 0.65833 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.73331163D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63630 0.36370 Iteration 1 RMS(Cart)= 0.03498741 RMS(Int)= 0.00015789 Iteration 2 RMS(Cart)= 0.00039103 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29776 -0.00037 0.00080 -0.00225 -0.00146 3.29630 R2 3.23463 -0.00027 0.00086 -0.00209 -0.00123 3.23340 R3 2.55771 -0.00043 0.00077 -0.00192 -0.00114 2.55656 R4 2.52933 0.00066 -0.00123 0.00296 0.00173 2.53107 R5 2.65598 -0.00019 -0.00148 0.00224 0.00076 2.65674 R6 1.83570 0.00005 0.00005 -0.00002 0.00003 1.83573 R7 2.55210 -0.00074 -0.00073 0.00029 -0.00044 2.55166 R8 2.72786 0.00037 -0.00048 0.00152 0.00104 2.72890 R9 2.53177 0.00010 0.00114 -0.00182 -0.00068 2.53109 R10 2.44531 0.00040 -0.00100 0.00218 0.00117 2.44648 R11 2.59964 -0.00032 -0.00085 0.00101 0.00016 2.59980 R12 2.49505 0.00023 0.00038 -0.00039 -0.00001 2.49504 R13 2.49439 -0.00023 -0.00168 0.00262 0.00095 2.49534 R14 2.55514 -0.00027 -0.00083 0.00106 0.00023 2.55537 R15 2.19076 0.00011 -0.00031 0.00060 0.00029 2.19105 R16 2.93905 -0.00102 -0.00058 -0.00176 -0.00234 2.93671 R17 2.91724 -0.00058 -0.00056 -0.00055 -0.00111 2.91613 R18 2.88494 -0.00011 -0.00010 -0.00009 -0.00019 2.88475 R19 2.88433 -0.00008 -0.00023 0.00021 -0.00002 2.88431 R20 2.83504 -0.00033 -0.00055 0.00020 -0.00036 2.83469 R21 2.06187 -0.00015 0.00050 -0.00118 -0.00069 2.06118 R22 2.05719 -0.00001 0.00018 -0.00032 -0.00014 2.05704 R23 2.05064 0.00037 0.00032 0.00021 0.00053 2.05117 R24 2.62559 -0.00012 -0.00021 0.00018 -0.00003 2.62556 R25 2.63180 -0.00010 -0.00037 0.00048 0.00011 2.63192 R26 2.05391 0.00019 -0.00000 0.00040 0.00040 2.05431 R27 2.05748 -0.00011 0.00007 -0.00036 -0.00029 2.05719 R28 2.05689 0.00003 0.00012 -0.00015 -0.00003 2.05685 R29 2.60794 0.00012 -0.00007 0.00029 0.00022 2.60816 R30 2.62222 0.00020 -0.00013 0.00054 0.00041 2.62262 R31 2.04033 -0.00009 0.00010 -0.00035 -0.00025 2.04008 R32 2.58549 0.00022 0.00008 0.00016 0.00024 2.58573 R33 2.77157 -0.00019 -0.00018 -0.00008 -0.00026 2.77131 R34 2.61467 -0.00020 -0.00003 -0.00025 -0.00029 2.61439 R35 2.03888 -0.00004 -0.00011 0.00010 -0.00000 2.03887 R36 2.61262 -0.00014 -0.00006 -0.00011 -0.00017 2.61245 R37 2.04036 -0.00007 -0.00008 0.00000 -0.00008 2.04028 R38 2.03564 -0.00009 0.00003 -0.00023 -0.00020 2.03545 R39 2.03408 -0.00006 -0.00018 0.00018 0.00000 2.03408 R40 2.64277 0.00006 -0.00063 0.00117 0.00055 2.64332 R41 2.64386 -0.00045 -0.00082 0.00070 -0.00013 2.64373 R42 2.03542 -0.00014 -0.00020 0.00006 -0.00014 2.03528 R43 2.60989 0.00019 0.00014 0.00006 0.00019 2.61008 R44 2.04258 -0.00006 0.00032 -0.00068 -0.00036 2.04222 R45 2.61109 0.00023 0.00026 -0.00011 0.00015 2.61124 R46 2.04028 0.00009 0.00034 -0.00039 -0.00006 2.04023 R47 2.64375 -0.00020 -0.00063 0.00079 0.00016 2.64390 R48 2.04158 -0.00005 0.00007 -0.00023 -0.00016 2.04142 R49 2.64128 -0.00006 -0.00042 0.00064 0.00022 2.64150 R50 2.04191 -0.00010 0.00002 -0.00023 -0.00021 2.04170 R51 2.69657 0.00008 0.00065 -0.00098 -0.00033 2.69624 A1 1.55943 -0.00006 -0.00086 0.00126 0.00040 1.55983 A2 1.86661 -0.00031 -0.00028 -0.00095 -0.00123 1.86538 A3 2.09169 -0.00000 -0.00047 0.00068 0.00022 2.09190 A4 1.91233 0.00010 -0.00046 0.00086 0.00041 1.91273 A5 2.26998 -0.00011 0.00070 -0.00164 -0.00095 2.26904 A6 1.95545 -0.00035 0.00044 -0.00172 -0.00128 1.95417 A7 1.79159 -0.00075 -0.00147 0.00018 -0.00129 1.79031 A8 1.79448 -0.00118 -0.00187 -0.00045 -0.00232 1.79216 A9 1.87708 -0.00058 -0.00150 0.00031 -0.00119 1.87589 A10 1.89777 0.00008 -0.00060 0.00043 -0.00016 1.89761 A11 1.92546 0.00064 0.00112 0.00312 0.00423 1.92969 A12 1.91744 0.00029 0.00042 -0.00112 -0.00070 1.91674 A13 1.90745 0.00043 0.00048 0.00167 0.00215 1.90960 A14 1.93766 -0.00085 0.00003 -0.00429 -0.00425 1.93341 A15 1.93931 0.00023 -0.00105 0.00255 0.00151 1.94082 A16 1.94780 -0.00024 -0.00131 0.00054 -0.00076 1.94704 A17 1.85193 -0.00005 0.00062 -0.00122 -0.00061 1.85132 A18 1.92321 -0.00006 -0.00085 0.00093 0.00009 1.92330 A19 1.91473 0.00006 0.00211 -0.00192 0.00019 1.91492 A20 1.88462 0.00006 0.00066 -0.00114 -0.00049 1.88413 A21 1.93061 -0.00058 -0.00001 -0.00225 -0.00226 1.92835 A22 1.90174 0.00022 0.00097 -0.00050 0.00047 1.90221 A23 1.88346 0.00010 0.00021 -0.00107 -0.00086 1.88259 A24 1.88634 0.00016 -0.00144 0.00349 0.00205 1.88840 A25 1.95453 0.00013 -0.00025 0.00033 0.00007 1.95461 A26 1.90658 -0.00003 0.00058 -0.00002 0.00056 1.90714 A27 2.14296 -0.00125 0.00060 -0.00475 -0.00415 2.13882 A28 2.10720 0.00117 -0.00051 0.00432 0.00381 2.11100 A29 2.03300 0.00009 -0.00009 0.00046 0.00036 2.03336 A30 1.91324 0.00016 -0.00180 0.00382 0.00202 1.91526 A31 1.93097 -0.00002 0.00003 -0.00015 -0.00011 1.93086 A32 1.92230 0.00001 0.00056 -0.00090 -0.00034 1.92196 A33 1.90260 -0.00008 0.00050 -0.00124 -0.00074 1.90186 A34 1.89900 -0.00008 0.00025 -0.00081 -0.00056 1.89844 A35 1.89526 0.00000 0.00048 -0.00079 -0.00031 1.89495 A36 1.98591 0.00026 0.00037 0.00017 0.00054 1.98645 A37 2.11925 -0.00037 0.00025 -0.00154 -0.00129 2.11796 A38 2.17799 0.00011 -0.00065 0.00143 0.00078 2.17876 A39 2.07534 -0.00034 0.00015 -0.00126 -0.00111 2.07422 A40 2.04741 0.00028 -0.00014 0.00107 0.00093 2.04834 A41 2.16041 0.00005 -0.00002 0.00019 0.00018 2.16059 A42 2.12951 -0.00015 -0.00007 -0.00034 -0.00041 2.12910 A43 2.05592 0.00035 -0.00117 0.00352 0.00235 2.05826 A44 2.09775 -0.00020 0.00124 -0.00318 -0.00195 2.09581 A45 1.99959 0.00012 -0.00029 0.00084 0.00055 2.00014 A46 2.07390 -0.00020 -0.00137 0.00178 0.00041 2.07431 A47 2.20966 0.00008 0.00165 -0.00262 -0.00097 2.20870 A48 2.04478 -0.00015 0.00042 -0.00122 -0.00080 2.04398 A49 2.11394 0.00003 0.00021 -0.00029 -0.00008 2.11386 A50 2.12446 0.00011 -0.00063 0.00151 0.00088 2.12534 A51 2.06775 0.00000 0.00054 -0.00091 -0.00037 2.06738 A52 2.12345 -0.00008 0.00040 -0.00109 -0.00069 2.12276 A53 2.09199 0.00008 -0.00095 0.00201 0.00106 2.09305 A54 1.92470 0.00066 0.00147 -0.00042 0.00104 1.92574 A55 2.13914 -0.00004 -0.00032 0.00083 0.00050 2.13964 A56 2.21935 -0.00062 -0.00114 -0.00040 -0.00155 2.21780 A57 1.92439 0.00003 0.00034 -0.00056 -0.00023 1.92417 A58 2.10933 -0.00012 0.00021 -0.00084 -0.00064 2.10869 A59 2.24945 0.00009 -0.00054 0.00142 0.00087 2.25032 A60 2.06820 -0.00009 0.00028 -0.00076 -0.00048 2.06772 A61 2.08407 -0.00006 0.00051 -0.00107 -0.00056 2.08351 A62 2.13091 0.00016 -0.00079 0.00183 0.00104 2.13195 A63 2.12461 0.00022 0.00144 -0.00182 -0.00038 2.12422 A64 2.08252 -0.00015 -0.00130 0.00184 0.00053 2.08306 A65 2.07605 -0.00007 -0.00013 -0.00002 -0.00015 2.07590 A66 2.00149 0.00117 0.00229 -0.00022 0.00208 2.00357 A67 2.12445 -0.00055 -0.00087 -0.00019 -0.00106 2.12339 A68 2.15723 -0.00062 -0.00142 0.00041 -0.00101 2.15622 A69 2.10789 0.00004 0.00014 -0.00012 0.00002 2.10791 A70 2.09864 0.00000 -0.00045 0.00080 0.00036 2.09900 A71 2.07662 -0.00004 0.00030 -0.00068 -0.00038 2.07624 A72 2.10750 0.00010 -0.00050 0.00115 0.00065 2.10815 A73 2.07201 -0.00001 -0.00125 0.00221 0.00097 2.07297 A74 2.10367 -0.00009 0.00175 -0.00336 -0.00161 2.10206 A75 2.09074 -0.00001 0.00064 -0.00112 -0.00048 2.09026 A76 2.10093 -0.00000 0.00078 -0.00139 -0.00061 2.10032 A77 2.09151 0.00002 -0.00142 0.00251 0.00108 2.09259 A78 2.09089 -0.00001 0.00123 -0.00217 -0.00094 2.08995 A79 2.10133 -0.00001 0.00018 -0.00038 -0.00020 2.10113 A80 2.09097 0.00003 -0.00141 0.00255 0.00114 2.09211 A81 2.09329 -0.00004 -0.00137 0.00227 0.00090 2.09419 A82 2.09366 0.00007 0.00042 -0.00053 -0.00010 2.09356 A83 2.09624 -0.00003 0.00094 -0.00174 -0.00080 2.09544 A84 3.14169 -0.00005 -0.00048 -0.00138 -0.00187 3.13983 A85 3.14120 0.00002 -0.00001 0.00068 0.00068 3.14187 D1 0.00395 0.00004 0.00045 0.00149 0.00194 0.00589 D2 -3.12868 -0.00001 0.00291 -0.00535 -0.00243 -3.13111 D3 -0.00238 -0.00009 -0.00082 -0.00221 -0.00304 -0.00542 D4 3.13335 -0.00002 -0.00066 0.00018 -0.00048 3.13287 D5 -2.88296 0.00027 0.00782 -0.00644 0.00138 -2.88158 D6 -0.80750 0.00033 0.00716 -0.00736 -0.00021 -0.80771 D7 1.32129 -0.00027 0.00751 -0.01042 -0.00291 1.31837 D8 3.02392 0.00004 0.00002 0.00109 0.00110 3.02503 D9 0.01335 0.00013 0.00154 0.00191 0.00346 0.01681 D10 -1.02978 0.00009 0.00239 0.00223 0.00463 -1.02515 D11 1.04150 0.00008 0.00123 0.00485 0.00607 1.04757 D12 3.10980 0.00022 0.00258 0.00394 0.00651 3.11631 D13 1.95027 -0.00001 0.00038 0.00149 0.00187 1.95214 D14 -2.26164 -0.00002 -0.00079 0.00411 0.00332 -2.25832 D15 -0.19333 0.00012 0.00056 0.00320 0.00376 -0.18958 D16 -0.01947 -0.00018 -0.00175 -0.00247 -0.00421 -0.02368 D17 3.12118 0.00002 -0.00199 0.00358 0.00159 3.12276 D18 -3.01245 -0.00008 0.00012 -0.00180 -0.00168 -3.01413 D19 0.12819 0.00012 -0.00013 0.00425 0.00412 0.13231 D20 -0.00433 0.00002 0.00007 -0.00031 -0.00024 -0.00457 D21 3.12795 0.00007 -0.00249 0.00678 0.00430 3.13225 D22 0.00247 -0.00009 -0.00074 -0.00149 -0.00223 0.00024 D23 -3.13100 -0.00007 0.00035 -0.00238 -0.00202 -3.13302 D24 -0.00329 -0.00007 -0.00095 -0.00077 -0.00171 -0.00500 D25 3.13207 -0.00004 -0.00079 0.00003 -0.00076 3.13130 D26 0.01614 0.00011 0.00106 0.00184 0.00289 0.01904 D27 -3.12445 -0.00009 0.00132 -0.00456 -0.00323 -3.12768 D28 -0.00790 -0.00003 -0.00004 -0.00064 -0.00068 -0.00858 D29 3.14006 -0.00005 -0.00020 -0.00144 -0.00165 3.13841 D30 -0.92329 -0.00005 0.01565 0.00764 0.02329 -0.90000 D31 1.23089 -0.00013 0.01286 0.01110 0.02396 1.25485 D32 -3.00359 -0.00021 0.01332 0.00929 0.02261 -2.98098 D33 -2.98609 0.00003 0.01700 0.00755 0.02456 -2.96153 D34 -0.83191 -0.00005 0.01421 0.01102 0.02522 -0.80669 D35 1.21680 -0.00013 0.01467 0.00921 0.02387 1.24067 D36 1.16714 0.00062 0.01639 0.01250 0.02889 1.19603 D37 -2.96187 0.00054 0.01359 0.01597 0.02956 -2.93231 D38 -0.91316 0.00046 0.01405 0.01416 0.02821 -0.88496 D39 1.28922 0.00035 0.00452 -0.00001 0.00450 1.29372 D40 -0.79139 0.00032 0.00422 -0.00023 0.00400 -0.78740 D41 -2.89228 0.00017 0.00461 -0.00271 0.00190 -2.89038 D42 -2.94402 -0.00014 0.00260 -0.00002 0.00257 -2.94144 D43 1.25856 -0.00017 0.00231 -0.00024 0.00207 1.26063 D44 -0.84233 -0.00032 0.00270 -0.00272 -0.00003 -0.84236 D45 -0.83213 0.00004 0.00350 -0.00146 0.00204 -0.83010 D46 -2.91274 0.00001 0.00321 -0.00168 0.00153 -2.91121 D47 1.26955 -0.00014 0.00360 -0.00416 -0.00056 1.26899 D48 -3.02670 0.00007 0.01142 -0.01122 0.00021 -3.02649 D49 0.12349 -0.00003 0.01155 -0.01605 -0.00449 0.11900 D50 1.19611 0.00014 0.01230 -0.01447 -0.00217 1.19394 D51 -1.93688 0.00004 0.01242 -0.01929 -0.00687 -1.94375 D52 -0.92164 0.00004 0.01144 -0.01142 0.00001 -0.92163 D53 2.22855 -0.00006 0.01156 -0.01625 -0.00469 2.22386 D54 1.13607 -0.00014 -0.00252 -0.00315 -0.00567 1.13040 D55 -0.96271 -0.00013 -0.00201 -0.00397 -0.00599 -0.96870 D56 -3.05821 -0.00013 -0.00300 -0.00231 -0.00531 -3.06352 D57 -1.03212 0.00005 0.00049 -0.00632 -0.00583 -1.03794 D58 -3.13090 0.00005 0.00100 -0.00714 -0.00614 -3.13704 D59 1.05679 0.00005 0.00002 -0.00548 -0.00546 1.05132 D60 -3.10482 -0.00003 -0.00110 -0.00430 -0.00540 -3.11021 D61 1.07959 -0.00003 -0.00059 -0.00513 -0.00571 1.07387 D62 -1.01592 -0.00003 -0.00157 -0.00346 -0.00503 -1.02095 D63 1.88832 -0.00016 -0.00085 -0.00752 -0.00836 1.87996 D64 -1.24328 -0.00022 0.00189 -0.01513 -0.01323 -1.25652 D65 -2.23158 -0.00008 -0.00373 -0.00317 -0.00690 -2.23847 D66 0.92000 -0.00013 -0.00099 -0.01078 -0.01177 0.90823 D67 -0.14055 -0.00000 -0.00126 -0.00565 -0.00691 -0.14747 D68 3.01102 -0.00006 0.00148 -0.01327 -0.01178 2.99924 D69 0.01119 -0.00001 0.00087 -0.00278 -0.00190 0.00929 D70 -3.13783 -0.00007 0.00035 -0.00364 -0.00328 -3.14111 D71 -3.13866 0.00008 0.00075 0.00187 0.00262 -3.13604 D72 -0.00450 0.00002 0.00023 0.00102 0.00125 -0.00325 D73 3.13489 0.00007 -0.00040 0.00397 0.00358 3.13847 D74 -0.00373 0.00016 0.00064 0.00521 0.00586 0.00214 D75 0.00137 -0.00001 -0.00029 -0.00053 -0.00082 0.00055 D76 -3.13724 0.00008 0.00075 0.00070 0.00146 -3.13578 D77 3.13895 -0.00008 -0.00069 -0.00160 -0.00229 3.13666 D78 -0.00006 -0.00007 -0.00025 -0.00177 -0.00202 -0.00208 D79 0.00467 -0.00003 -0.00018 -0.00075 -0.00092 0.00375 D80 -3.13433 -0.00001 0.00026 -0.00092 -0.00065 -3.13498 D81 0.00129 0.00000 0.00030 -0.00018 0.00013 0.00142 D82 -3.14149 0.00003 0.00017 0.00090 0.00108 -3.14042 D83 3.13984 -0.00009 -0.00077 -0.00143 -0.00219 3.13764 D84 -0.00295 -0.00006 -0.00090 -0.00035 -0.00125 -0.00420 D85 0.00055 0.00012 0.00106 0.00257 0.00364 0.00418 D86 -3.13458 0.00005 0.00088 -0.00006 0.00082 -3.13376 D87 3.13327 0.00010 -0.00015 0.00357 0.00342 3.13669 D88 -0.00186 0.00002 -0.00033 0.00094 0.00061 -0.00125 D89 -3.01303 -0.00004 0.00024 -0.00289 -0.00265 -3.01568 D90 0.13112 -0.00007 0.00034 -0.00449 -0.00415 0.12697 D91 0.13777 -0.00001 0.00149 -0.00392 -0.00243 0.13535 D92 -3.00126 -0.00005 0.00160 -0.00552 -0.00393 -3.00519 D93 3.14131 -0.00001 -0.00032 0.00038 0.00006 3.14138 D94 -0.00171 0.00001 0.00018 -0.00004 0.00014 -0.00156 D95 -0.00288 -0.00002 -0.00076 0.00055 -0.00021 -0.00309 D96 3.13728 -0.00000 -0.00026 0.00013 -0.00013 3.13715 D97 3.13902 0.00002 0.00026 0.00005 0.00031 3.13933 D98 -0.00113 -0.00000 -0.00025 0.00048 0.00023 -0.00090 D99 -0.00140 -0.00001 0.00038 -0.00100 -0.00062 -0.00202 D100 -3.14155 -0.00003 -0.00012 -0.00058 -0.00070 3.14093 D101 -3.13375 -0.00004 0.00026 -0.00194 -0.00168 -3.13543 D102 0.01714 -0.00003 0.00080 -0.00261 -0.00181 0.01533 D103 0.00530 -0.00000 0.00016 -0.00034 -0.00019 0.00511 D104 -3.12700 0.00000 0.00070 -0.00102 -0.00032 -3.12731 D105 3.13497 0.00004 -0.00035 0.00206 0.00171 3.13668 D106 -0.00346 0.00002 -0.00039 0.00162 0.00124 -0.00222 D107 -0.00414 0.00000 -0.00026 0.00051 0.00025 -0.00389 D108 3.14061 -0.00001 -0.00029 0.00007 -0.00022 3.14039 D109 -0.00290 0.00000 0.00005 -0.00012 -0.00007 -0.00297 D110 -3.14004 0.00001 0.00020 -0.00004 0.00016 -3.13988 D111 3.12952 -0.00001 -0.00049 0.00055 0.00006 3.12958 D112 -0.00762 0.00000 -0.00034 0.00063 0.00029 -0.00733 D113 0.00059 0.00000 0.00015 -0.00021 -0.00006 0.00054 D114 -3.13917 -0.00001 -0.00001 -0.00036 -0.00037 -3.13954 D115 3.13897 0.00002 0.00018 0.00024 0.00043 3.13940 D116 -0.00079 0.00000 0.00002 0.00010 0.00011 -0.00068 D117 -0.00073 0.00001 -0.00015 0.00042 0.00027 -0.00046 D118 -3.14086 0.00002 0.00004 0.00058 0.00061 -3.14025 D119 3.13643 -0.00000 -0.00030 0.00033 0.00003 3.13647 D120 -0.00370 0.00001 -0.00011 0.00049 0.00038 -0.00332 D121 0.00188 -0.00001 0.00005 -0.00026 -0.00020 0.00167 D122 -3.14118 -0.00002 -0.00014 -0.00041 -0.00055 3.14146 D123 -3.14154 0.00001 0.00022 -0.00011 0.00011 -3.14143 D124 -0.00141 -0.00001 0.00003 -0.00027 -0.00024 -0.00165 Item Value Threshold Converged? Maximum Force 0.001255 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.166153 0.000006 NO RMS Displacement 0.035025 0.000004 NO Predicted change in Energy=-4.903683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733451 -1.631154 2.590411 2 9 0 -3.533782 -0.878072 1.755932 3 9 0 -6.948837 -0.937495 -1.434884 4 8 0 -0.789085 0.272332 -1.260721 5 7 0 -2.135254 1.986317 0.768272 6 7 0 1.551701 -1.054260 0.236675 7 7 0 -1.931056 2.718501 -0.347732 8 7 0 -3.737853 3.469096 0.766472 9 7 0 8.630113 0.878605 -1.694338 10 6 0 -1.497504 -0.202176 -0.142911 11 6 0 -0.873416 -1.567081 0.260310 12 6 0 -1.335735 0.808686 1.011778 13 6 0 -2.971583 -0.400105 -0.486781 14 6 0 -0.786328 -2.509475 -0.937158 15 6 0 0.480873 -1.391990 0.881117 16 6 0 -3.923766 -0.733227 0.468609 17 6 0 -3.427487 -0.256612 -1.794954 18 6 0 2.643876 -0.958697 1.067770 19 6 0 -5.262013 -0.918738 0.186521 20 6 0 -4.761820 -0.435128 -2.132252 21 6 0 -3.222859 2.436013 1.407702 22 6 0 2.384879 -1.234522 2.382726 23 6 0 -5.656162 -0.763468 -1.130497 24 6 0 3.937653 -0.573600 0.494616 25 6 0 -2.916428 3.596011 -0.300168 26 6 0 5.114238 -0.601556 1.250567 27 6 0 4.001366 -0.165828 -0.842124 28 6 0 6.321420 -0.227804 0.693143 29 6 0 5.203713 0.208905 -1.410750 30 6 0 6.372148 0.180696 -0.644023 31 6 0 7.617286 0.566064 -1.224404 32 1 0 -1.536888 -1.991331 1.014970 33 1 0 -0.287584 1.097297 1.066573 34 1 0 -1.642153 0.389425 1.964929 35 1 0 -0.100467 -2.102184 -1.675729 36 1 0 -1.765079 -2.637988 -1.396095 37 1 0 -0.421242 -3.484692 -0.620351 38 1 0 -1.014718 1.212009 -1.359561 39 1 0 -2.705943 -0.003358 -2.556984 40 1 0 -5.965968 -1.171145 0.964222 41 1 0 -5.108684 -0.323463 -3.148569 42 1 0 -3.587128 1.989293 2.317603 43 1 0 3.059076 -1.223313 3.221743 44 1 0 -3.038171 4.351005 -1.058549 45 1 0 5.091807 -0.925596 2.281293 46 1 0 3.091774 -0.146343 -1.423409 47 1 0 7.226087 -0.253584 1.282974 48 1 0 5.245130 0.524546 -2.443205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412795 0.000000 3 F 8.700673 4.674124 0.000000 4 O 4.557696 4.237568 6.279854 0.000000 5 N 4.963441 3.337076 6.047574 2.977706 0.000000 6 N 2.557814 5.310492 8.664116 3.079176 4.808466 7 N 5.886576 4.464243 6.302883 2.849805 1.350280 8 N 7.023664 4.463020 5.880003 4.798338 2.183337 9 N 9.328196 12.765211 15.686594 9.448644 11.098856 10 C 3.806598 2.865112 5.650391 1.405886 2.454890 11 C 2.831165 3.128764 6.338834 2.388324 3.804853 12 C 3.567412 2.868854 6.367277 2.398073 1.444071 13 C 4.971103 2.360991 4.123862 2.411318 2.823051 14 C 3.940167 4.178841 6.379293 2.800562 4.994020 15 C 1.744328 4.140877 7.795577 2.995035 4.274320 16 C 5.195959 1.352874 3.579953 3.718597 3.268714 17 C 6.199532 3.606425 3.604602 2.743421 3.642901 18 C 2.533843 6.216391 9.913822 4.326953 5.621644 19 C 6.498600 2.334842 2.339804 4.849768 4.307482 20 C 7.343842 4.101494 2.349838 4.128279 4.601661 21 C 5.795950 3.346804 5.774406 4.210137 1.339396 22 C 1.711042 5.962421 10.088638 5.061557 5.780300 23 C 7.444809 3.584564 1.339383 4.977778 4.854218 24 C 3.972114 7.583268 11.062145 5.112617 6.596079 25 C 7.000022 4.962468 6.172567 4.061415 2.083965 26 C 4.695376 8.667185 12.362940 6.474525 7.712641 27 C 4.960720 8.002227 10.993352 4.828626 6.699493 28 C 6.065840 9.933648 13.458525 7.391008 8.742042 29 C 6.275218 9.356987 12.206527 5.995011 7.859248 30 C 6.748279 10.247351 13.391208 7.188321 8.810830 31 C 8.171155 11.632465 14.645031 8.411579 10.054845 32 H 2.786787 2.403321 6.033369 3.295778 4.029961 33 H 3.287710 3.862007 7.400673 2.519597 2.072009 34 H 3.180795 2.286588 6.440523 3.338600 2.055529 35 H 4.372326 5.006236 6.950877 2.506941 5.179705 36 H 4.811298 4.020060 5.455688 3.072597 5.119151 37 H 3.883029 4.704157 7.054160 3.828918 5.898987 38 H 5.171261 4.518895 6.311879 0.971428 2.526426 39 H 6.401158 4.477911 4.487078 2.330375 3.916864 40 H 6.909291 2.574534 2.603139 5.816710 4.968132 41 H 8.293159 5.180930 2.588419 4.751619 5.433048 42 H 5.643532 2.922345 5.826520 4.856068 2.123293 43 H 2.444064 6.762660 11.041929 6.094078 6.580449 44 H 7.957781 5.959042 6.588108 4.662064 3.121584 45 H 4.425905 8.641703 12.601080 6.968915 7.937183 46 H 4.886421 7.385230 10.071739 3.906766 6.055867 47 H 6.764719 10.788348 14.449324 8.425554 9.639336 48 H 7.095039 9.832058 12.322626 6.154155 8.180491 6 7 8 9 10 6 N 0.000000 7 N 5.167674 0.000000 8 N 6.980030 2.251524 0.000000 9 N 7.587403 10.804482 12.873726 0.000000 10 C 3.188696 2.959776 4.395951 10.302603 0.000000 11 C 2.478858 4.455843 5.815865 10.005952 1.554040 12 C 3.522590 2.418692 3.592789 10.326959 1.543152 13 C 4.627246 3.290553 4.138664 11.734251 1.526543 14 C 2.993646 5.384195 6.881655 10.036023 2.541698 15 C 1.294620 4.921748 6.437465 8.843002 2.525523 16 C 5.489772 4.068382 4.216966 12.840414 2.557875 17 C 5.436551 3.631124 4.531902 12.111340 2.541072 18 C 1.375752 6.037833 7.773197 6.843972 4.380536 19 C 6.815246 4.960868 4.681079 14.133621 3.846234 20 C 6.771683 4.598164 4.969313 13.463340 3.829818 21 C 6.029074 2.197750 1.320476 12.350753 3.513018 22 C 2.309158 6.458257 7.888228 7.751820 4.745258 23 C 7.342139 5.158802 5.019263 14.391385 4.311010 24 C 2.447516 6.781535 8.679325 5.377694 5.485009 25 C 6.471275 1.320320 1.352246 11.943642 4.057622 26 C 3.731566 7.950692 9.755208 4.819203 6.768782 27 C 2.820279 6.614938 8.700332 4.821038 5.543265 28 C 4.862264 8.824255 10.717342 3.500610 7.863537 29 C 4.200808 7.637605 9.763235 3.502732 6.832475 30 C 5.053459 8.687429 10.724514 2.586241 7.894879 31 C 6.446047 9.827124 11.888245 1.159456 9.210820 32 H 3.320125 4.918825 5.892560 10.906182 2.131506 33 H 2.949729 2.707316 4.197600 9.337868 2.148345 34 H 3.907914 3.294915 3.913136 10.915538 2.194061 35 H 2.735890 5.324813 7.087601 9.225425 2.812698 36 H 4.021836 5.460640 6.772371 10.977950 2.752316 37 H 3.245612 6.390106 7.828050 10.105386 3.487291 38 H 3.777625 2.032976 4.126733 9.656397 1.926976 39 H 5.199660 3.590231 4.916110 11.402990 2.706954 40 H 7.553697 5.755961 5.151256 14.977149 4.704446 41 H 7.506975 5.214935 5.620518 13.867743 4.699927 42 H 6.324637 3.221542 2.149080 12.906985 3.901691 43 H 3.348341 7.292494 8.616572 7.721552 5.755523 44 H 7.208428 2.096673 2.144300 12.190597 4.893211 45 H 4.090154 8.337374 9.978522 5.619644 7.058266 46 H 2.439676 5.881601 8.031861 5.638893 4.764899 47 H 5.825331 9.764515 11.590217 3.481023 8.839504 48 H 4.828644 7.791154 9.983305 3.484863 7.161186 11 12 13 14 15 11 C 0.000000 12 C 2.534307 0.000000 13 C 2.514415 2.526431 0.000000 14 C 1.526309 3.887208 3.070443 0.000000 15 C 1.500052 2.856591 3.843752 2.482075 0.000000 16 C 3.169123 3.061116 1.389386 3.869723 4.472693 17 C 3.530542 3.658966 1.392751 3.575881 4.870906 18 C 3.659707 4.354776 5.853377 4.265084 2.213857 19 C 4.436843 4.368146 2.443028 4.881071 5.804065 20 C 4.703760 4.813528 2.431820 4.640658 6.122239 21 C 4.781334 2.523130 3.419909 5.991069 5.352432 22 C 3.902784 4.460623 6.133678 4.764838 2.429992 23 C 5.045275 5.072188 2.784486 5.176988 6.488823 24 C 4.918159 5.476020 6.980743 5.302224 3.573300 25 C 5.580820 3.462510 4.000851 6.497694 6.149572 26 C 6.145311 6.606660 8.272815 6.575939 4.714801 27 C 5.190604 5.733348 6.985927 5.331390 4.106934 28 C 7.331212 7.733554 9.369195 7.640941 5.958410 29 C 6.548134 6.999483 8.249853 6.595033 5.488237 30 C 7.508044 7.908698 9.363085 7.652889 6.285421 31 C 8.879566 9.231249 10.658410 8.953333 7.693867 32 H 1.090732 2.807234 2.616411 2.154674 2.109144 33 H 2.844674 1.088540 3.443686 4.156018 2.611795 34 H 2.706399 1.085434 2.898555 4.190246 2.975790 35 H 2.152215 4.149909 3.543159 1.087095 2.716577 36 H 2.164620 4.226316 2.700115 1.088619 3.432565 37 H 2.158068 4.683293 4.004592 1.088441 2.729033 38 H 3.219828 2.426720 2.681413 3.752336 3.746764 39 H 3.706823 3.908062 2.124550 3.548152 4.889237 40 H 5.156195 5.035975 3.415590 5.677591 6.451158 41 H 5.577145 5.729345 3.414409 5.324636 6.973039 42 H 4.923869 2.857933 3.735330 6.219072 5.481350 43 H 4.934851 5.322342 7.127389 5.808425 3.486275 44 H 6.438114 4.442136 4.785855 7.221615 7.009135 45 H 6.330857 6.777366 8.541465 6.886186 4.841356 46 H 4.536093 5.142476 6.140519 4.567330 3.698552 47 H 8.268801 8.631730 10.351134 8.614918 6.852399 48 H 7.008602 7.438106 8.496878 6.917509 6.117383 16 17 18 19 20 16 C 0.000000 17 C 2.365834 0.000000 18 C 6.598769 6.749041 0.000000 19 C 1.380178 2.780313 7.954952 0.000000 20 C 2.748759 1.387833 8.084466 2.420905 0.000000 21 C 3.378942 4.189166 6.786618 4.111422 4.810730 22 C 6.611667 7.224467 1.368309 7.962285 8.491134 23 C 2.357806 2.380209 8.588429 1.383474 1.382450 24 C 7.863083 7.719320 1.466515 9.211292 9.088478 25 C 4.510881 4.163925 7.316665 5.110929 4.797091 26 C 9.072724 9.074980 2.502730 10.435487 10.440674 27 C 8.052806 7.490260 2.473685 9.350678 8.861737 28 C 10.260103 10.061444 3.768140 11.615075 11.439582 29 C 9.366455 8.652280 3.749550 10.646797 10.012352 30 C 10.396108 9.876676 4.257753 11.715471 11.249858 31 C 11.736709 11.090056 5.684520 13.041153 12.452664 32 H 2.752912 3.805166 4.306728 3.964005 4.767280 33 H 4.114632 4.458744 3.580582 5.439102 5.709605 34 H 2.950437 4.212066 4.581743 4.239977 5.215275 35 H 4.592368 3.806497 4.045462 5.613384 4.971489 36 H 3.430039 2.931491 5.322549 4.205834 3.791435 37 H 4.585201 4.564833 4.315709 5.537890 5.516004 38 H 3.948254 2.857949 4.897877 4.996996 4.165439 39 H 3.342157 1.079562 6.532386 3.859823 2.143234 40 H 2.146623 3.859184 8.613086 1.078925 3.402917 41 H 3.828304 2.159436 8.847780 3.391266 1.079668 42 H 3.308205 4.688571 7.005578 3.975348 5.201819 43 H 7.521969 8.256953 2.209528 8.862610 9.510674 44 H 5.381999 4.682307 8.062247 5.853706 5.199122 45 H 9.198010 9.467930 2.732417 10.563602 10.808048 46 H 7.289854 6.530772 2.658290 8.542496 7.890805 47 H 11.189839 11.089288 4.641138 12.553776 12.466220 48 H 9.702026 8.731823 4.614486 10.926966 10.057669 21 22 23 24 25 21 C 0.000000 22 C 6.772756 0.000000 23 C 4.753956 8.787659 0.000000 24 C 7.820769 2.532368 9.732334 0.000000 25 C 2.087179 7.657403 5.215423 8.061994 0.000000 26 C 8.874610 3.021892 11.031645 1.398784 9.193255 27 C 8.001295 3.762286 9.680298 1.399003 7.893099 28 C 9.934776 4.400515 12.127450 2.416885 10.047191 29 C 9.160284 4.941637 10.906921 2.417776 8.868064 30 C 10.067779 5.202150 12.075112 2.791456 9.902537 31 C 11.310766 6.605421 13.340198 4.218241 10.999723 32 H 4.753747 4.221821 4.804070 5.679026 5.903482 33 H 3.244128 3.783081 6.091895 4.579482 3.875870 34 H 2.645309 4.362195 5.198373 5.850083 4.127546 35 H 6.312853 4.837441 5.740661 4.832533 6.503171 36 H 5.977616 5.785443 4.327227 6.352766 6.433459 37 H 6.856880 4.685728 5.921967 5.358878 7.514308 38 H 3.745906 5.616714 5.049552 5.581429 3.228355 39 H 4.683639 7.199512 3.363989 7.333131 4.253584 40 H 4.553341 8.470703 2.156392 9.932738 5.798634 41 H 5.650721 9.358351 2.136808 9.755592 5.318049 42 H 1.077112 6.786905 4.873190 8.155613 3.143900 43 H 7.492938 1.076391 9.752375 2.937899 8.446087 44 H 3.127891 8.511755 5.746032 8.679066 1.077024 45 H 9.010951 2.726387 11.277651 2.155966 9.551999 46 H 7.386362 4.021256 8.774567 2.139364 7.166964 47 H 10.790272 5.060533 13.116294 3.396722 10.963409 48 H 9.496843 5.879198 11.055331 3.397972 8.979840 26 27 28 29 30 26 C 0.000000 27 C 2.409917 0.000000 28 C 1.381195 2.782721 0.000000 29 C 2.783426 1.381810 2.422055 0.000000 30 C 2.404938 2.404149 1.399092 1.397822 0.000000 31 C 3.708647 3.709000 2.446729 2.446961 1.426786 32 H 6.798857 6.119928 8.060186 7.494055 8.367963 33 H 5.665654 4.861451 6.750872 6.089394 6.936737 34 H 6.865943 6.327492 8.088072 7.635030 8.430849 35 H 6.165082 4.611876 7.096864 5.791863 6.940511 36 H 7.647017 6.298439 8.692834 7.527886 8.644365 37 H 6.515700 5.533850 7.602373 6.775508 7.719182 38 H 6.904048 5.227549 7.752778 6.299026 7.492756 39 H 8.718401 6.924965 9.597238 7.995097 9.279280 40 H 11.098531 10.179454 12.326527 11.502469 12.515711 41 H 11.132739 9.398806 12.058822 10.471340 11.761651 42 H 9.141380 8.497862 10.282689 9.713356 10.546536 43 H 2.914757 4.303627 4.245909 5.301954 5.281272 44 H 9.814360 8.366822 10.565788 9.230910 10.301331 45 H 1.080695 3.394413 2.126284 3.864039 3.379442 46 H 3.383449 1.079643 3.862258 2.141646 3.387513 47 H 2.140571 3.862974 1.080272 3.400006 2.152005 48 H 3.863831 2.141734 3.400164 1.080420 2.150688 31 32 33 34 35 31 C 0.000000 32 H 9.764936 0.000000 33 H 8.247288 3.332124 0.000000 34 H 9.794910 2.565443 1.772846 0.000000 35 H 8.178444 3.052123 4.218046 4.673253 0.000000 36 H 9.915856 2.506685 4.711696 4.525131 1.770936 37 H 9.021720 2.479732 4.884486 4.814881 1.768628 38 H 8.657194 4.021498 2.535351 3.481745 3.452491 39 H 10.424446 4.251774 4.493336 4.661933 3.459796 40 H 13.867688 4.504667 6.115582 4.704483 6.499252 41 H 12.901317 5.733635 6.559648 6.218754 5.515011 42 H 11.836819 4.663228 3.639742 2.543007 6.696543 43 H 6.614180 5.155830 4.607616 5.126603 5.894095 44 H 11.308937 6.839486 4.761144 5.175366 7.117210 45 H 4.570887 6.832200 5.874137 6.868448 6.633407 46 H 4.585562 5.547449 4.377980 5.846191 3.752251 47 H 2.666796 8.937636 7.637210 8.917635 8.114779 48 H 2.667269 8.017754 6.577044 8.178299 6.005342 36 37 38 39 40 36 H 0.000000 37 H 1.767649 0.000000 38 H 3.922608 4.791413 0.000000 39 H 3.028889 4.592395 2.402328 0.000000 40 H 5.036883 6.213482 5.966093 4.938662 0.000000 41 H 4.428080 6.193332 4.724276 2.495116 4.285854 42 H 6.206701 6.972727 4.554448 5.339358 4.180776 43 H 6.826287 5.655806 6.596585 8.253328 9.303254 44 H 7.112013 8.272756 3.746768 4.616943 6.569455 45 H 7.966953 6.735148 7.423935 9.223034 11.138642 46 H 5.458760 4.912307 4.325792 5.909227 9.423040 47 H 9.680075 8.517297 8.777347 10.651437 13.227768 48 H 7.761513 7.176667 6.390038 7.969391 11.839537 41 42 43 44 45 41 H 0.000000 42 H 6.127234 0.000000 43 H 10.397255 7.437092 0.000000 44 H 5.523211 4.156614 9.304319 0.000000 45 H 11.571343 9.155424 2.259441 10.251518 0.000000 46 H 8.381830 7.947568 4.768477 7.611537 4.281610 47 H 13.106870 11.091735 4.697147 11.490865 2.450183 48 H 10.412402 10.139997 6.318662 9.228876 4.944421 46 47 48 46 H 0.000000 47 H 4.942525 0.000000 48 H 2.475281 4.291164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897886 0.0626513 0.0604723 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.0238361950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.9839902220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.001722 -0.000468 0.004918 Rot= 1.000000 0.000424 -0.000145 0.000226 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2201 2047. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1451 483. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55516753 A.U. after 10 cycles NFock= 10 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 -0.000176125 0.000063900 -0.000077769 2 9 -0.000163016 -0.000101053 0.000057679 3 9 0.000001693 -0.000018512 0.000018382 4 8 -0.000125979 -0.000390972 0.000217263 5 7 -0.000012555 0.000298952 -0.000242241 6 7 0.000153917 0.000092623 0.000080121 7 7 0.000261425 -0.000164135 -0.000009821 8 7 -0.000270378 0.000037436 0.000005011 9 7 -0.000243857 -0.000037957 0.000056974 10 6 0.000007376 -0.000320393 0.000135363 11 6 0.000088655 0.000173967 -0.000211627 12 6 -0.000017138 0.000213286 -0.000170499 13 6 0.000155446 0.000049275 -0.000700734 14 6 0.000082641 0.000251457 0.000034309 15 6 0.000258650 -0.000326018 0.000058051 16 6 -0.000082869 -0.000049359 0.000140877 17 6 0.000299085 0.000025977 0.000486155 18 6 -0.000138139 0.000157221 -0.000288998 19 6 -0.000091188 -0.000020699 -0.000109940 20 6 -0.000185897 -0.000043879 0.000067628 21 6 0.000302283 0.000445183 -0.000378110 22 6 0.000032766 -0.000151460 0.000073507 23 6 0.000113485 0.000067522 -0.000007453 24 6 -0.000028947 0.000050633 -0.000246083 25 6 -0.000210304 -0.000387936 0.000635036 26 6 -0.000123605 0.000082915 -0.000245805 27 6 -0.000134194 -0.000182122 0.000432295 28 6 -0.000141912 0.000051850 -0.000284035 29 6 0.000196946 -0.000042010 0.000279471 30 6 -0.000005266 -0.000012170 0.000099048 31 6 0.000498656 0.000082530 -0.000095418 32 1 0.000088730 -0.000115688 0.000007326 33 1 0.000006448 -0.000007432 0.000006207 34 1 -0.000063477 0.000044615 0.000029688 35 1 -0.000031965 0.000029972 0.000072614 36 1 -0.000156495 0.000063924 -0.000031145 37 1 0.000020361 -0.000035433 0.000011795 38 1 -0.000001084 0.000069391 0.000089419 39 1 0.000087572 -0.000037564 -0.000057293 40 1 0.000014452 -0.000001424 -0.000054895 41 1 0.000001200 0.000007571 0.000065087 42 1 -0.000109315 0.000112131 0.000012653 43 1 -0.000067020 0.000014948 -0.000059622 44 1 -0.000023260 -0.000013700 0.000059766 45 1 -0.000027442 -0.000022418 0.000058822 46 1 -0.000152213 -0.000041557 0.000026056 47 1 0.000046641 0.000034892 -0.000092506 48 1 0.000065214 0.000001721 0.000047390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700734 RMS 0.000175836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523188 RMS 0.000148149 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= -3.57D-05 DEPred=-4.90D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 7.9181D-01 2.6168D-01 Trust test= 7.28D-01 RLast= 8.72D-02 DXMaxT set to 4.71D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00316 0.00365 0.00438 0.00766 Eigenvalues --- 0.01095 0.01195 0.01319 0.01457 0.01664 Eigenvalues --- 0.01720 0.01730 0.01739 0.01785 0.01839 Eigenvalues --- 0.02029 0.02113 0.02121 0.02182 0.02189 Eigenvalues --- 0.02200 0.02224 0.02224 0.02227 0.02233 Eigenvalues --- 0.02256 0.02261 0.02282 0.02285 0.02292 Eigenvalues --- 0.02314 0.02319 0.02330 0.02346 0.02411 Eigenvalues --- 0.02523 0.02571 0.02596 0.03974 0.04464 Eigenvalues --- 0.04801 0.05370 0.05476 0.05679 0.05749 Eigenvalues --- 0.05846 0.06450 0.07558 0.09121 0.12641 Eigenvalues --- 0.14462 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16115 0.16705 Eigenvalues --- 0.16925 0.17246 0.18586 0.21983 0.22166 Eigenvalues --- 0.22329 0.22557 0.23279 0.23638 0.23831 Eigenvalues --- 0.23939 0.24235 0.24620 0.24740 0.24860 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26392 0.27005 0.27907 0.29479 0.29752 Eigenvalues --- 0.30007 0.30772 0.32585 0.33426 0.34545 Eigenvalues --- 0.34940 0.34973 0.35009 0.35213 0.35463 Eigenvalues --- 0.35824 0.35921 0.35937 0.35999 0.36037 Eigenvalues --- 0.36065 0.36148 0.36199 0.36326 0.36406 Eigenvalues --- 0.36487 0.38943 0.41394 0.42138 0.42887 Eigenvalues --- 0.43460 0.43812 0.45135 0.45963 0.46565 Eigenvalues --- 0.47301 0.47456 0.47968 0.47986 0.48320 Eigenvalues --- 0.48417 0.48817 0.49003 0.50146 0.52139 Eigenvalues --- 0.53072 0.53538 0.55562 0.57042 0.60192 Eigenvalues --- 0.62015 0.65662 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.31183304D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07184 0.21999 -0.29182 Iteration 1 RMS(Cart)= 0.01763246 RMS(Int)= 0.00005291 Iteration 2 RMS(Cart)= 0.00011646 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00017 -0.00074 -0.00020 -0.00095 3.29536 R2 3.23340 0.00006 -0.00078 0.00041 -0.00037 3.23303 R3 2.55656 0.00002 -0.00070 0.00026 -0.00044 2.55612 R4 2.53107 -0.00000 0.00111 -0.00041 0.00070 2.53177 R5 2.65674 -0.00042 0.00124 -0.00145 -0.00022 2.65652 R6 1.83573 0.00006 -0.00004 0.00012 0.00008 1.83581 R7 2.55166 -0.00035 0.00056 -0.00103 -0.00048 2.55118 R8 2.72890 0.00030 0.00046 0.00045 0.00091 2.72981 R9 2.53109 0.00013 -0.00096 0.00077 -0.00019 2.53090 R10 2.44648 -0.00004 0.00089 -0.00044 0.00045 2.44693 R11 2.59980 -0.00032 0.00069 -0.00100 -0.00031 2.59949 R12 2.49504 0.00018 -0.00030 0.00046 0.00016 2.49520 R13 2.49534 -0.00034 0.00141 -0.00131 0.00010 2.49544 R14 2.55537 -0.00032 0.00068 -0.00093 -0.00025 2.55513 R15 2.19105 -0.00025 0.00027 -0.00027 0.00000 2.19106 R16 2.93671 -0.00018 0.00030 -0.00149 -0.00119 2.93552 R17 2.91613 0.00031 0.00037 0.00005 0.00041 2.91655 R18 2.88475 -0.00011 0.00007 -0.00037 -0.00030 2.88445 R19 2.88431 -0.00027 0.00018 -0.00078 -0.00060 2.88371 R20 2.83469 -0.00008 0.00042 -0.00066 -0.00024 2.83445 R21 2.06118 -0.00000 -0.00045 0.00016 -0.00029 2.06090 R22 2.05704 0.00001 -0.00015 0.00010 -0.00006 2.05699 R23 2.05117 0.00002 -0.00022 0.00042 0.00020 2.05137 R24 2.62556 0.00039 0.00017 0.00040 0.00057 2.62613 R25 2.63192 -0.00047 0.00030 -0.00090 -0.00060 2.63132 R26 2.05431 -0.00006 0.00003 -0.00001 0.00002 2.05433 R27 2.05719 0.00015 -0.00008 0.00025 0.00017 2.05737 R28 2.05685 0.00004 -0.00010 0.00016 0.00006 2.05692 R29 2.60816 0.00004 0.00007 0.00009 0.00016 2.60832 R30 2.62262 0.00010 0.00013 0.00015 0.00028 2.62290 R31 2.04008 0.00009 -0.00010 0.00017 0.00007 2.04015 R32 2.58573 0.00013 -0.00005 0.00029 0.00024 2.58597 R33 2.77131 -0.00007 0.00012 -0.00032 -0.00020 2.77111 R34 2.61439 -0.00017 0.00001 -0.00034 -0.00034 2.61405 R35 2.03887 -0.00005 0.00009 -0.00016 -0.00008 2.03879 R36 2.61245 -0.00018 0.00004 -0.00035 -0.00032 2.61214 R37 2.04028 -0.00006 0.00006 -0.00019 -0.00013 2.04014 R38 2.03545 -0.00000 -0.00004 -0.00004 -0.00008 2.03537 R39 2.03408 -0.00009 0.00014 -0.00029 -0.00014 2.03394 R40 2.64332 -0.00014 0.00054 -0.00051 0.00004 2.64336 R41 2.64373 -0.00051 0.00065 -0.00135 -0.00070 2.64303 R42 2.03528 -0.00005 0.00015 -0.00026 -0.00011 2.03517 R43 2.61008 0.00011 -0.00009 0.00029 0.00020 2.61028 R44 2.04222 0.00006 -0.00028 0.00024 -0.00004 2.04218 R45 2.61124 0.00027 -0.00020 0.00060 0.00040 2.61164 R46 2.04023 0.00011 -0.00028 0.00044 0.00016 2.04039 R47 2.64390 -0.00036 0.00052 -0.00093 -0.00041 2.64349 R48 2.04142 -0.00001 -0.00007 -0.00002 -0.00008 2.04133 R49 2.64150 -0.00014 0.00035 -0.00043 -0.00008 2.64142 R50 2.04170 -0.00004 -0.00003 -0.00012 -0.00015 2.04155 R51 2.69624 0.00025 -0.00055 0.00077 0.00023 2.69646 A1 1.55983 -0.00014 0.00072 -0.00082 -0.00010 1.55973 A2 1.86538 -0.00012 0.00013 -0.00104 -0.00090 1.86448 A3 2.09190 0.00004 0.00039 -0.00017 0.00022 2.09213 A4 1.91273 -0.00008 0.00039 -0.00040 -0.00000 1.91273 A5 2.26904 0.00004 -0.00063 0.00035 -0.00028 2.26876 A6 1.95417 -0.00002 -0.00045 -0.00015 -0.00059 1.95357 A7 1.79031 -0.00028 0.00109 -0.00210 -0.00101 1.78929 A8 1.79216 -0.00039 0.00134 -0.00315 -0.00182 1.79034 A9 1.87589 -0.00028 0.00112 -0.00378 -0.00266 1.87323 A10 1.89761 -0.00015 0.00047 -0.00167 -0.00120 1.89641 A11 1.92969 0.00000 -0.00059 0.00021 -0.00038 1.92931 A12 1.91674 0.00050 -0.00039 0.00345 0.00306 1.91980 A13 1.90960 -0.00010 -0.00023 0.00137 0.00113 1.91073 A14 1.93341 0.00002 -0.00033 0.00032 -0.00001 1.93340 A15 1.94082 -0.00042 0.00095 -0.00244 -0.00150 1.93932 A16 1.94704 0.00025 0.00100 -0.00045 0.00054 1.94758 A17 1.85132 0.00014 -0.00054 0.00166 0.00113 1.85245 A18 1.92330 0.00002 0.00069 -0.00116 -0.00048 1.92282 A19 1.91492 0.00007 -0.00168 0.00151 -0.00016 1.91475 A20 1.88413 -0.00006 -0.00056 0.00115 0.00059 1.88472 A21 1.92835 0.00022 -0.00016 0.00007 -0.00008 1.92827 A22 1.90221 -0.00006 -0.00074 0.00034 -0.00040 1.90181 A23 1.88259 -0.00011 -0.00023 -0.00026 -0.00049 1.88210 A24 1.88840 -0.00012 0.00130 -0.00114 0.00016 1.88856 A25 1.95461 0.00004 0.00021 0.00046 0.00067 1.95527 A26 1.90714 0.00004 -0.00042 0.00055 0.00012 1.90726 A27 2.13882 0.00052 -0.00078 0.00069 -0.00010 2.13872 A28 2.11100 -0.00050 0.00068 -0.00068 0.00000 2.11101 A29 2.03336 -0.00002 0.00010 -0.00000 0.00010 2.03346 A30 1.91526 -0.00008 0.00159 -0.00110 0.00049 1.91576 A31 1.93086 -0.00011 -0.00004 -0.00049 -0.00053 1.93034 A32 1.92196 0.00003 -0.00047 0.00054 0.00007 1.92203 A33 1.90186 0.00006 -0.00046 0.00025 -0.00021 1.90165 A34 1.89844 0.00003 -0.00024 0.00023 -0.00001 1.89843 A35 1.89495 0.00006 -0.00041 0.00060 0.00019 1.89514 A36 1.98645 0.00016 -0.00026 0.00081 0.00055 1.98700 A37 2.11796 0.00001 -0.00030 -0.00014 -0.00044 2.11752 A38 2.17876 -0.00017 0.00058 -0.00069 -0.00011 2.17865 A39 2.07422 0.00030 -0.00020 0.00057 0.00037 2.07459 A40 2.04834 -0.00019 0.00018 -0.00038 -0.00020 2.04813 A41 2.16059 -0.00011 0.00002 -0.00018 -0.00016 2.16043 A42 2.12910 0.00005 0.00003 -0.00004 -0.00001 2.12909 A43 2.05826 -0.00005 0.00111 -0.00036 0.00075 2.05902 A44 2.09581 -0.00000 -0.00113 0.00039 -0.00075 2.09506 A45 2.00014 -0.00004 0.00027 -0.00017 0.00011 2.00025 A46 2.07431 -0.00010 0.00113 -0.00110 0.00002 2.07433 A47 2.20870 0.00013 -0.00140 0.00127 -0.00012 2.20857 A48 2.04398 0.00003 -0.00040 0.00021 -0.00019 2.04379 A49 2.11386 0.00001 -0.00017 0.00017 -0.00000 2.11385 A50 2.12534 -0.00004 0.00057 -0.00038 0.00020 2.12554 A51 2.06738 0.00005 -0.00046 0.00034 -0.00012 2.06726 A52 2.12276 -0.00000 -0.00037 0.00015 -0.00023 2.12253 A53 2.09305 -0.00004 0.00084 -0.00049 0.00035 2.09340 A54 1.92574 0.00032 -0.00110 0.00223 0.00113 1.92686 A55 2.13964 -0.00000 0.00029 0.00013 0.00042 2.14006 A56 2.21780 -0.00032 0.00081 -0.00235 -0.00155 2.21625 A57 1.92417 0.00004 -0.00029 0.00033 0.00004 1.92421 A58 2.10869 -0.00003 -0.00021 -0.00014 -0.00036 2.10834 A59 2.25032 -0.00001 0.00050 -0.00018 0.00031 2.25064 A60 2.06772 -0.00003 -0.00026 0.00001 -0.00025 2.06747 A61 2.08351 0.00003 -0.00045 0.00031 -0.00014 2.08337 A62 2.13195 0.00000 0.00071 -0.00032 0.00039 2.13234 A63 2.12422 0.00017 -0.00118 0.00137 0.00019 2.12442 A64 2.08306 -0.00007 0.00108 -0.00096 0.00013 2.08318 A65 2.07590 -0.00010 0.00010 -0.00041 -0.00032 2.07558 A66 2.00357 0.00043 -0.00169 0.00343 0.00173 2.00530 A67 2.12339 -0.00018 0.00062 -0.00136 -0.00074 2.12265 A68 2.15622 -0.00025 0.00107 -0.00206 -0.00099 2.15522 A69 2.10791 0.00010 -0.00011 0.00037 0.00026 2.10816 A70 2.09900 -0.00008 0.00038 -0.00046 -0.00008 2.09892 A71 2.07624 -0.00002 -0.00027 0.00009 -0.00018 2.07607 A72 2.10815 -0.00004 0.00045 -0.00030 0.00015 2.10830 A73 2.07297 -0.00010 0.00107 -0.00104 0.00003 2.07300 A74 2.10206 0.00013 -0.00152 0.00134 -0.00018 2.10188 A75 2.09026 0.00009 -0.00055 0.00057 0.00003 2.09029 A76 2.10032 0.00006 -0.00067 0.00073 0.00006 2.10038 A77 2.09259 -0.00016 0.00122 -0.00131 -0.00008 2.09251 A78 2.08995 0.00019 -0.00105 0.00119 0.00014 2.09008 A79 2.10113 -0.00003 -0.00016 0.00008 -0.00008 2.10105 A80 2.09211 -0.00016 0.00121 -0.00126 -0.00005 2.09206 A81 2.09419 -0.00025 0.00116 -0.00142 -0.00025 2.09394 A82 2.09356 0.00009 -0.00035 0.00052 0.00017 2.09373 A83 2.09544 0.00016 -0.00082 0.00090 0.00008 2.09552 A84 3.13983 0.00012 0.00025 0.00398 0.00424 3.14406 A85 3.14187 -0.00003 0.00005 -0.00079 -0.00074 3.14113 D1 0.00589 -0.00003 -0.00022 -0.00075 -0.00097 0.00492 D2 -3.13111 0.00002 -0.00251 0.00252 0.00001 -3.13110 D3 -0.00542 0.00003 0.00044 0.00001 0.00045 -0.00497 D4 3.13287 0.00000 0.00050 -0.00015 0.00034 3.13321 D5 -2.88158 -0.00018 -0.00617 0.00619 0.00001 -2.88157 D6 -0.80771 0.00018 -0.00576 0.00726 0.00150 -0.80621 D7 1.31837 0.00011 -0.00623 0.00671 0.00047 1.31884 D8 3.02503 -0.00006 0.00007 -0.00139 -0.00133 3.02370 D9 0.01681 -0.00007 -0.00099 0.00010 -0.00089 0.01592 D10 -1.02515 0.00011 -0.00159 0.00683 0.00525 -1.01991 D11 1.04757 0.00006 -0.00055 0.00569 0.00515 1.05272 D12 3.11631 -0.00000 -0.00160 0.00639 0.00479 3.12111 D13 1.95214 0.00012 -0.00017 0.00492 0.00475 1.95688 D14 -2.25832 0.00006 0.00087 0.00378 0.00465 -2.25367 D15 -0.18958 0.00000 -0.00018 0.00447 0.00429 -0.18528 D16 -0.02368 0.00009 0.00110 0.00007 0.00117 -0.02251 D17 3.12276 0.00002 0.00171 -0.00040 0.00132 3.12408 D18 -3.01413 0.00007 -0.00022 0.00183 0.00161 -3.01252 D19 0.13231 0.00001 0.00040 0.00136 0.00175 0.13407 D20 -0.00457 0.00002 -0.00007 0.00127 0.00120 -0.00337 D21 3.13225 -0.00003 0.00231 -0.00213 0.00018 3.13243 D22 0.00024 0.00000 0.00043 -0.00129 -0.00086 -0.00062 D23 -3.13302 -0.00003 -0.00043 -0.00152 -0.00195 -3.13497 D24 -0.00500 0.00002 0.00064 -0.00031 0.00032 -0.00468 D25 3.13130 0.00002 0.00058 -0.00023 0.00035 3.13165 D26 0.01904 -0.00007 -0.00064 -0.00028 -0.00092 0.01812 D27 -3.12768 0.00000 -0.00129 0.00023 -0.00106 -3.12874 D28 -0.00858 0.00003 -0.00002 0.00038 0.00036 -0.00822 D29 3.13841 0.00003 0.00005 0.00029 0.00034 3.13875 D30 -0.90000 -0.00000 -0.01089 -0.00050 -0.01138 -0.91138 D31 1.25485 -0.00009 -0.00860 -0.00411 -0.01271 1.24214 D32 -2.98098 0.00006 -0.00906 -0.00199 -0.01105 -2.99203 D33 -2.96153 0.00006 -0.01188 0.00178 -0.01009 -2.97162 D34 -0.80669 -0.00003 -0.00959 -0.00183 -0.01142 -0.81810 D35 1.24067 0.00012 -0.01005 0.00029 -0.00976 1.23091 D36 1.19603 -0.00022 -0.01107 -0.00169 -0.01277 1.18326 D37 -2.93231 -0.00031 -0.00878 -0.00531 -0.01409 -2.94641 D38 -0.88496 -0.00016 -0.00925 -0.00318 -0.01243 -0.89739 D39 1.29372 -0.00002 -0.00330 -0.00117 -0.00447 1.28925 D40 -0.78740 0.00000 -0.00310 -0.00093 -0.00403 -0.79143 D41 -2.89038 0.00001 -0.00356 -0.00114 -0.00471 -2.89509 D42 -2.94144 -0.00015 -0.00190 -0.00474 -0.00664 -2.94808 D43 1.26063 -0.00013 -0.00171 -0.00450 -0.00620 1.25443 D44 -0.84236 -0.00012 -0.00216 -0.00471 -0.00688 -0.84923 D45 -0.83010 0.00006 -0.00266 -0.00055 -0.00321 -0.83330 D46 -2.91121 0.00009 -0.00247 -0.00030 -0.00277 -2.91398 D47 1.26899 0.00010 -0.00293 -0.00052 -0.00344 1.26554 D48 -3.02649 -0.00013 -0.00915 -0.00051 -0.00967 -3.03616 D49 0.11900 -0.00012 -0.00959 -0.00123 -0.01082 0.10818 D50 1.19394 0.00027 -0.01002 0.00315 -0.00687 1.18707 D51 -1.94375 0.00028 -0.01046 0.00243 -0.00803 -1.95178 D52 -0.92163 -0.00030 -0.00917 -0.00226 -0.01143 -0.93306 D53 2.22386 -0.00029 -0.00961 -0.00298 -0.01259 2.21128 D54 1.13040 0.00001 0.00162 -0.00313 -0.00151 1.12890 D55 -0.96870 0.00005 0.00119 -0.00241 -0.00122 -0.96992 D56 -3.06352 0.00003 0.00202 -0.00319 -0.00116 -3.06468 D57 -1.03794 -0.00003 -0.00081 0.00002 -0.00079 -1.03874 D58 -3.13704 0.00001 -0.00124 0.00074 -0.00051 -3.13755 D59 1.05132 -0.00002 -0.00041 -0.00004 -0.00045 1.05087 D60 -3.11021 -0.00002 0.00049 -0.00161 -0.00112 -3.11134 D61 1.07387 0.00002 0.00006 -0.00090 -0.00084 1.07303 D62 -1.02095 -0.00000 0.00090 -0.00168 -0.00078 -1.02173 D63 1.87996 0.00016 0.00008 -0.00388 -0.00380 1.87616 D64 -1.25652 0.00022 -0.00247 -0.00024 -0.00271 -1.25923 D65 -2.23847 -0.00018 0.00249 -0.00819 -0.00569 -2.24417 D66 0.90823 -0.00012 -0.00005 -0.00455 -0.00460 0.90363 D67 -0.14747 -0.00012 0.00051 -0.00633 -0.00581 -0.15328 D68 2.99924 -0.00006 -0.00204 -0.00269 -0.00472 2.99452 D69 0.00929 -0.00004 -0.00084 -0.00093 -0.00176 0.00753 D70 -3.14111 -0.00000 -0.00052 -0.00073 -0.00124 3.14083 D71 -3.13604 -0.00005 -0.00041 -0.00024 -0.00065 -3.13669 D72 -0.00325 -0.00002 -0.00009 -0.00004 -0.00014 -0.00339 D73 3.13847 0.00002 0.00058 0.00123 0.00182 3.14029 D74 0.00214 0.00003 -0.00009 0.00281 0.00272 0.00486 D75 0.00055 0.00003 0.00017 0.00055 0.00073 0.00128 D76 -3.13578 0.00004 -0.00050 0.00213 0.00163 -3.13415 D77 3.13666 0.00002 0.00039 -0.00045 -0.00006 3.13660 D78 -0.00208 0.00002 0.00006 -0.00013 -0.00007 -0.00215 D79 0.00375 -0.00001 0.00008 -0.00065 -0.00057 0.00318 D80 -3.13498 -0.00001 -0.00026 -0.00033 -0.00059 -3.13557 D81 0.00142 -0.00002 -0.00023 -0.00035 -0.00058 0.00084 D82 -3.14042 -0.00001 -0.00006 0.00004 -0.00002 -3.14044 D83 3.13764 -0.00003 0.00046 -0.00196 -0.00150 3.13615 D84 -0.00420 -0.00002 0.00063 -0.00157 -0.00094 -0.00513 D85 0.00418 -0.00003 -0.00059 0.00070 0.00011 0.00429 D86 -3.13376 0.00000 -0.00065 0.00088 0.00023 -3.13353 D87 3.13669 0.00001 0.00037 0.00094 0.00130 3.13799 D88 -0.00125 0.00004 0.00031 0.00111 0.00142 0.00017 D89 -3.01568 -0.00002 -0.00038 -0.00187 -0.00226 -3.01793 D90 0.12697 -0.00003 -0.00057 -0.00276 -0.00333 0.12364 D91 0.13535 -0.00005 -0.00137 -0.00212 -0.00349 0.13185 D92 -3.00519 -0.00006 -0.00156 -0.00301 -0.00457 -3.00976 D93 3.14138 -0.00000 0.00026 -0.00031 -0.00005 3.14133 D94 -0.00156 0.00002 -0.00014 0.00087 0.00073 -0.00083 D95 -0.00309 -0.00000 0.00059 -0.00063 -0.00003 -0.00312 D96 3.13715 0.00003 0.00020 0.00055 0.00075 3.13790 D97 3.13933 0.00002 -0.00018 0.00079 0.00060 3.13993 D98 -0.00090 -0.00001 0.00021 -0.00040 -0.00019 -0.00109 D99 -0.00202 0.00001 -0.00035 0.00040 0.00005 -0.00197 D100 3.14093 -0.00002 0.00005 -0.00078 -0.00073 3.14020 D101 -3.13543 -0.00002 -0.00033 -0.00085 -0.00118 -3.13660 D102 0.01533 -0.00001 -0.00077 -0.00035 -0.00112 0.01421 D103 0.00511 -0.00000 -0.00014 0.00003 -0.00011 0.00501 D104 -3.12731 0.00000 -0.00059 0.00053 -0.00005 -3.12737 D105 3.13668 0.00001 0.00041 0.00070 0.00110 3.13778 D106 -0.00222 0.00001 0.00040 0.00031 0.00071 -0.00152 D107 -0.00389 -0.00000 0.00023 -0.00017 0.00006 -0.00383 D108 3.14039 -0.00001 0.00022 -0.00055 -0.00034 3.14006 D109 -0.00297 0.00000 -0.00004 0.00007 0.00003 -0.00294 D110 -3.13988 0.00000 -0.00015 0.00030 0.00015 -3.13973 D111 3.12958 -0.00000 0.00040 -0.00043 -0.00003 3.12955 D112 -0.00733 -0.00000 0.00029 -0.00020 0.00010 -0.00723 D113 0.00054 0.00000 -0.00013 0.00019 0.00006 0.00060 D114 -3.13954 -0.00000 -0.00002 -0.00021 -0.00022 -3.13976 D115 3.13940 0.00001 -0.00012 0.00058 0.00047 3.13986 D116 -0.00068 0.00000 -0.00000 0.00019 0.00018 -0.00049 D117 -0.00046 -0.00000 0.00014 -0.00005 0.00010 -0.00037 D118 -3.14025 0.00000 0.00001 0.00035 0.00037 -3.13988 D119 3.13647 -0.00000 0.00024 -0.00027 -0.00002 3.13644 D120 -0.00332 0.00000 0.00011 0.00013 0.00024 -0.00307 D121 0.00167 -0.00000 -0.00006 -0.00008 -0.00014 0.00153 D122 3.14146 -0.00001 0.00007 -0.00048 -0.00041 3.14104 D123 -3.14143 0.00000 -0.00017 0.00031 0.00014 -3.14129 D124 -0.00165 -0.00000 -0.00004 -0.00009 -0.00013 -0.00178 Item Value Threshold Converged? Maximum Force 0.000523 0.000002 NO RMS Force 0.000148 0.000001 NO Maximum Displacement 0.065467 0.000006 NO RMS Displacement 0.017617 0.000004 NO Predicted change in Energy=-1.654032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741440 -1.619298 2.599917 2 9 0 -3.546484 -0.910899 1.747774 3 9 0 -6.936588 -0.942981 -1.469527 4 8 0 -0.782194 0.280768 -1.236335 5 7 0 -2.148258 1.989023 0.779106 6 7 0 1.553332 -1.050486 0.241811 7 7 0 -1.935765 2.718686 -0.336696 8 7 0 -3.752597 3.471027 0.762352 9 7 0 8.628512 0.858019 -1.722522 10 6 0 -1.498892 -0.199041 -0.126236 11 6 0 -0.871878 -1.562417 0.275194 12 6 0 -1.350870 0.811157 1.031169 13 6 0 -2.968940 -0.400647 -0.484235 14 6 0 -0.787266 -2.502828 -0.923608 15 6 0 0.484413 -1.386147 0.890966 16 6 0 -3.926977 -0.750480 0.459702 17 6 0 -3.415349 -0.242454 -1.793650 18 6 0 2.647839 -0.953467 1.069394 19 6 0 -5.262226 -0.938324 0.164833 20 6 0 -4.746496 -0.421926 -2.143401 21 6 0 -3.240505 2.440064 1.409400 22 6 0 2.392416 -1.224889 2.386098 23 6 0 -5.646740 -0.767025 -1.152860 24 6 0 3.940594 -0.572907 0.491197 25 6 0 -2.922605 3.595100 -0.297805 26 6 0 5.118942 -0.597217 1.244561 27 6 0 4.002113 -0.174534 -0.848090 28 6 0 6.325574 -0.229119 0.681949 29 6 0 5.203912 0.194577 -1.422039 30 6 0 6.374084 0.169946 -0.657919 31 6 0 7.618631 0.549056 -1.243958 32 1 0 -1.532137 -1.988832 1.031231 33 1 0 -0.303674 1.100549 1.098162 34 1 0 -1.668244 0.391730 1.980774 35 1 0 -0.105431 -2.093306 -1.664684 36 1 0 -1.767779 -2.632572 -1.378637 37 1 0 -0.418859 -3.477720 -0.609546 38 1 0 -1.010237 1.220059 -1.333702 39 1 0 -2.689459 0.022396 -2.547621 40 1 0 -5.970866 -1.204471 0.933588 41 1 0 -5.085828 -0.298724 -3.160851 42 1 0 -3.611209 1.996353 2.318127 43 1 0 3.068754 -1.211625 3.223264 44 1 0 -3.039270 4.348152 -1.058827 45 1 0 5.098424 -0.914042 2.277547 46 1 0 3.091346 -0.158029 -1.427782 47 1 0 7.231471 -0.252235 1.269919 48 1 0 5.243424 0.502797 -2.456723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428800 0.000000 3 F 8.716071 4.673849 0.000000 4 O 4.544067 4.238665 6.279212 0.000000 5 N 4.968469 3.361978 6.048231 2.974267 0.000000 6 N 2.558002 5.319355 8.661350 3.067872 4.819654 7 N 5.882961 4.484787 6.300741 2.843153 1.350028 8 N 7.034516 4.496088 5.882393 4.795393 2.184152 9 N 9.328798 12.782901 15.670990 9.440921 11.120975 10 C 3.803699 2.865534 5.650346 1.405772 2.455390 11 C 2.830259 3.121937 6.341014 2.385392 3.807335 12 C 3.570132 2.880924 6.366375 2.397140 1.444552 13 C 4.976347 2.361309 4.123973 2.410776 2.824902 14 C 3.941167 4.157380 6.367520 2.801112 4.992820 15 C 1.743827 4.148266 7.799973 2.984680 4.281967 16 C 5.208597 1.352642 3.580048 3.718827 3.281879 17 C 6.203066 3.606341 3.604847 2.741873 3.633742 18 C 2.533808 6.231504 9.915012 4.313334 5.634275 19 C 6.514397 2.334572 2.339796 4.849757 4.317810 20 C 7.351885 4.101264 2.349916 4.127013 4.593970 21 C 5.809615 3.381874 5.778776 4.207822 1.339296 22 C 1.710846 5.981353 10.098299 5.046502 5.790455 23 C 7.457785 3.584055 1.339756 4.976811 4.854654 24 C 3.971929 7.599314 11.058684 5.100770 6.612148 25 C 7.000854 4.987749 6.170833 4.055489 2.082987 26 C 4.695120 8.685691 12.362104 6.461355 7.727708 27 C 4.960653 8.016362 10.983254 4.821579 6.719807 28 C 6.065785 9.952806 13.454494 7.379714 8.759876 29 C 6.275342 9.372258 12.193770 5.989606 7.881591 30 C 6.748449 10.265148 13.381753 7.180471 8.832010 31 C 8.171468 11.650825 14.633232 8.405112 10.077620 32 H 2.786841 2.394362 6.046130 3.294747 4.033175 33 H 3.277971 3.870883 7.400310 2.520099 2.072118 34 H 3.199086 2.297589 6.437506 3.338741 2.055666 35 H 4.373636 4.988367 6.930082 2.505538 5.177901 36 H 4.811632 3.987781 5.438710 3.078828 5.114661 37 H 3.885959 4.682688 7.045940 3.827677 5.899529 38 H 5.157875 4.524271 6.310216 0.971469 2.519990 39 H 6.400263 4.478387 4.486908 2.328924 3.902260 40 H 6.928477 2.574240 2.603067 5.816943 4.983432 41 H 8.299845 5.180632 2.588621 4.749825 5.420919 42 H 5.665500 2.963377 5.834737 4.856002 2.123409 43 H 2.443593 6.784459 11.054471 6.078246 6.590544 44 H 7.955541 5.982632 6.584364 4.655052 3.120479 45 H 4.425451 8.661126 12.604877 6.953892 7.949058 46 H 4.886688 7.396739 10.058695 3.903012 6.077304 47 H 6.764485 10.808631 14.446993 8.413337 9.656265 48 H 7.095121 9.845751 12.305183 6.151968 8.204658 6 7 8 9 10 6 N 0.000000 7 N 5.168668 0.000000 8 N 6.990560 2.252732 0.000000 9 N 7.586776 10.816032 12.895514 0.000000 10 C 3.190061 2.957749 4.397519 10.306785 0.000000 11 C 2.478877 4.453550 5.819916 10.005338 1.553412 12 C 3.538812 2.419054 3.593809 10.352443 1.543371 13 C 4.626055 3.289293 4.142216 11.731090 1.526384 14 C 2.990969 5.378449 6.879141 10.029478 2.539616 15 C 1.294859 4.920780 6.446777 8.842678 2.525356 16 C 5.492837 4.078514 4.235932 12.844830 2.557929 17 C 5.429900 3.616660 4.520710 12.094242 2.540661 18 C 1.375591 6.039140 7.786912 6.844320 4.381103 19 C 6.816915 4.968962 4.698764 14.132995 3.846289 20 C 6.765513 4.585611 4.958459 13.442702 3.829564 21 C 6.043846 2.197459 1.320528 12.376807 3.515148 22 C 2.309209 6.457441 7.902491 7.752945 4.744098 23 C 7.339380 5.156320 5.021643 14.378738 4.310592 24 C 2.447304 6.786132 8.695523 5.378166 5.487168 25 C 6.473536 1.320404 1.352115 11.956159 4.056094 26 C 3.731559 7.953897 9.771762 4.820619 6.770034 27 C 2.819876 6.625001 8.718897 4.820204 5.548219 28 C 4.862372 8.830455 10.736251 3.502409 7.866152 29 C 4.200632 7.650104 9.783953 3.501190 6.838247 30 C 5.053575 8.697865 10.745417 2.586361 7.899532 31 C 6.446231 9.839559 11.910837 1.159457 9.216192 32 H 3.320210 4.918827 5.900237 10.905343 2.131710 33 H 2.967956 2.709411 4.198452 9.370113 2.148635 34 H 3.934785 3.294990 3.912946 10.952398 2.194808 35 H 2.733806 5.316854 7.081958 9.219296 2.810124 36 H 4.019780 5.454340 6.765889 10.972026 2.750070 37 H 3.241266 6.385209 7.828218 10.094169 3.485656 38 H 3.769550 2.023982 4.120781 9.653380 1.926293 39 H 5.189729 3.567383 4.896860 11.378731 2.707321 40 H 7.557501 5.769473 5.177868 14.981676 4.704537 41 H 7.498113 5.196490 5.601790 13.837990 4.699461 42 H 6.345612 3.221329 2.148276 12.939606 3.905963 43 H 3.348362 7.291493 8.632158 7.723673 5.753944 44 H 7.206174 2.096272 2.143567 12.196666 4.890751 45 H 4.090295 8.337314 9.993259 5.621589 7.057902 46 H 2.439161 5.893878 8.050235 5.637325 4.771372 47 H 5.825416 9.769637 11.609051 3.484120 8.841455 48 H 4.828204 7.806756 10.005060 3.481961 7.168164 11 12 13 14 15 11 C 0.000000 12 C 2.536687 0.000000 13 C 2.514779 2.526473 0.000000 14 C 1.525994 3.888610 3.061358 0.000000 15 C 1.499924 2.866368 3.845522 2.481294 0.000000 16 C 3.166530 3.066204 1.389689 3.852538 4.477769 17 C 3.534354 3.654007 1.392434 3.573945 4.870661 18 C 3.659232 4.370930 5.853852 4.262924 2.213473 19 C 4.435857 4.371490 2.443265 4.863912 5.809619 20 C 4.707758 4.809227 2.431664 4.636114 6.123685 21 C 4.787136 2.523315 3.424798 5.991117 5.365042 22 C 3.901981 4.471410 6.136964 4.764206 2.429382 23 C 5.046909 5.071009 2.784224 5.165274 6.492424 24 C 4.917893 5.496071 6.980172 5.298955 3.573005 25 C 5.579766 3.462205 4.000362 6.491226 6.150916 26 C 6.145015 6.624765 8.272920 6.573857 4.714478 27 C 5.190739 5.758265 6.984203 5.325861 4.106889 28 C 7.331197 7.754478 9.368960 7.638067 5.958319 29 C 6.548499 7.025920 8.247986 6.589282 5.488383 30 C 7.508379 7.933416 9.362043 7.648480 6.285595 31 C 8.880027 9.257259 10.657194 8.948504 7.694153 32 H 1.090580 2.805850 2.623619 2.154164 2.109355 33 H 2.844560 1.088510 3.444011 4.160017 2.616805 34 H 2.713281 1.085539 2.897575 4.194046 2.997076 35 H 2.152303 4.153871 3.529623 1.087106 2.716494 36 H 2.164030 4.223771 2.687794 1.088711 3.431770 37 H 2.157863 4.685621 3.998374 1.088473 2.728023 38 H 3.217120 2.424014 2.680447 3.752037 3.738374 39 H 3.712616 3.901500 2.124767 3.554224 4.886854 40 H 5.153764 5.041492 3.415833 5.657262 6.457976 41 H 5.582177 5.723179 3.414070 5.323623 6.973328 42 H 4.933797 2.858336 3.743174 6.223032 5.500201 43 H 4.933838 5.331980 7.131409 5.807981 3.485526 44 H 6.435217 4.441746 4.783951 7.212886 7.007155 45 H 6.330428 6.791404 8.542446 6.885708 4.840929 46 H 4.536471 5.169046 6.138095 4.560252 3.698779 47 H 8.268635 8.651265 10.351207 8.612600 6.852164 48 H 7.008951 7.466270 8.494106 6.910386 6.117460 16 17 18 19 20 16 C 0.000000 17 C 2.365892 0.000000 18 C 6.606143 6.742759 0.000000 19 C 1.380262 2.780440 7.961632 0.000000 20 C 2.748764 1.387980 8.079652 2.420865 0.000000 21 C 3.398932 4.181627 6.804722 4.129141 4.804310 22 C 6.623503 7.222576 1.368438 7.975568 8.492654 23 C 2.357587 2.380104 8.589133 1.383296 1.382282 24 C 7.869638 7.709710 1.466409 9.215853 9.079066 25 C 4.524007 4.148152 7.320419 5.122479 4.782186 26 C 9.081197 9.065909 2.502788 10.442739 10.432444 27 C 8.056829 7.477796 2.473366 9.350794 8.847440 28 C 10.268204 10.050590 3.768359 11.620994 11.428496 29 C 9.370550 8.638330 3.749500 10.646204 9.995552 30 C 10.402313 9.863719 4.258001 11.717888 11.234958 31 C 11.742756 11.075982 5.684888 13.042756 12.435762 32 H 2.755979 3.817889 4.306464 3.970866 4.781798 33 H 4.118526 4.455194 3.596003 5.441998 5.706516 34 H 2.952994 4.207237 4.611805 4.240683 5.210230 35 H 4.573883 3.794449 4.044120 5.592285 4.956023 36 H 3.403512 2.932471 5.320708 4.178988 3.787424 37 H 4.570341 4.565961 4.312230 5.523260 5.515346 38 H 3.950530 2.852203 4.886778 4.998363 4.160692 39 H 3.342570 1.079599 6.520878 3.859989 2.142946 40 H 2.146663 3.859271 8.623428 1.078883 3.402840 41 H 3.828241 2.159376 8.839302 3.391221 1.079597 42 H 3.331447 4.685864 7.031105 3.996856 5.200210 43 H 7.535926 8.255441 2.209745 8.878847 9.513299 44 H 5.393514 4.664232 8.060998 5.863932 5.181174 45 H 9.208104 9.460973 2.732500 10.573893 10.803213 46 H 7.291806 6.517520 2.658064 8.539756 7.874866 47 H 11.198913 11.078824 4.641295 12.561226 12.455973 48 H 9.704251 8.716043 4.614246 10.923281 10.037519 21 22 23 24 25 21 C 0.000000 22 C 6.790848 0.000000 23 C 4.758210 8.795561 0.000000 24 C 7.841510 2.532309 9.729213 0.000000 25 C 2.085598 7.660619 5.213460 8.068352 0.000000 26 C 8.895650 3.021759 11.030701 1.398804 9.198961 27 C 8.024207 3.762226 9.671830 1.398633 7.903459 28 C 9.958092 4.400616 12.124033 2.417169 10.055516 29 C 9.185174 4.941791 10.896503 2.417741 8.880751 30 C 10.092946 5.202432 12.067440 2.791804 9.914121 31 C 11.337419 6.605870 13.330808 4.218711 11.013231 32 H 4.762001 4.221539 4.815914 5.678668 5.905932 33 H 3.242860 3.786204 6.091247 4.602464 3.876894 34 H 2.644644 4.389386 5.195267 5.882894 4.126369 35 H 6.311111 4.837585 5.720760 4.830088 6.493288 36 H 5.972747 5.784637 4.310172 6.350120 6.425397 37 H 6.859883 4.685338 5.913865 5.352980 7.509375 38 H 3.739935 5.602922 5.047610 5.572765 3.220411 39 H 4.669774 7.191854 3.363637 7.317541 4.228504 40 H 4.578636 8.488503 2.156312 9.941410 5.817569 41 H 5.638561 9.356846 2.136811 9.741095 5.295133 42 H 1.077072 6.813555 4.881331 8.183428 3.142176 43 H 7.512102 1.076316 9.762580 2.938071 8.449788 44 H 3.126250 8.510553 5.742192 8.679741 1.076964 45 H 9.030030 2.725966 11.280419 2.155920 9.555193 46 H 7.408915 4.021489 8.763595 2.139118 7.178470 47 H 10.813427 5.060471 13.114236 3.396927 10.971099 48 H 9.522445 5.879292 11.041204 3.397755 8.994848 26 27 28 29 30 26 C 0.000000 27 C 2.409389 0.000000 28 C 1.381300 2.782530 0.000000 29 C 2.782968 1.382021 2.421654 0.000000 30 C 2.404860 2.404388 1.398876 1.397780 0.000000 31 C 3.708789 3.709380 2.446767 2.447088 1.426907 32 H 6.798452 6.119759 8.059914 7.494008 8.367908 33 H 5.684066 4.894235 6.774082 6.124190 6.967231 34 H 6.898255 6.362081 8.122410 7.671019 8.467050 35 H 6.164094 4.606563 7.095048 5.786398 6.936859 36 H 7.645310 6.294051 8.690511 7.523239 8.640804 37 H 6.511700 5.523851 7.596627 6.764721 7.710505 38 H 6.893241 5.225357 7.744488 6.298815 7.489167 39 H 8.702625 6.906831 9.579364 7.975079 9.259620 40 H 11.110774 10.183096 12.337629 11.505736 12.522768 41 H 11.119086 9.378430 12.041265 10.447275 11.739417 42 H 9.170315 8.526450 10.313557 9.743797 10.578218 43 H 2.914796 4.303794 4.246231 5.302371 5.281811 44 H 9.814208 8.371390 10.567971 9.237649 10.306763 45 H 1.080675 3.393874 2.126252 3.863560 3.379245 46 H 3.383112 1.079727 3.862157 2.141798 3.387717 47 H 2.140662 3.862740 1.080228 3.399599 2.151723 48 H 3.863293 2.141806 3.399708 1.080340 2.150553 31 32 33 34 35 31 C 0.000000 32 H 9.764933 0.000000 33 H 8.279650 3.325338 0.000000 34 H 9.832076 2.566561 1.772986 0.000000 35 H 8.174364 3.051944 4.227686 4.680508 0.000000 36 H 9.911892 2.505473 4.713208 4.521278 1.770885 37 H 9.012139 2.479582 4.887748 4.821137 1.768659 38 H 8.655384 4.020233 2.535247 3.479203 3.450596 39 H 10.403540 4.265280 4.488443 4.656785 3.454413 40 H 13.874113 4.508555 6.120234 4.707123 6.476447 41 H 12.876199 5.749673 6.554857 6.212320 5.501218 42 H 11.869812 4.675504 3.637384 2.542387 6.699147 43 H 6.614942 5.155314 4.608197 5.153027 5.894476 44 H 11.316283 6.840844 4.762668 5.174182 7.104002 45 H 4.570896 6.831751 5.884912 6.897893 6.634151 46 H 4.585856 5.547538 4.414813 5.879982 3.744436 47 H 2.666747 8.937201 7.657542 8.951254 8.113666 48 H 2.667311 8.017622 6.615498 8.214309 5.998110 36 37 38 39 40 36 H 0.000000 37 H 1.767870 0.000000 38 H 3.926660 4.789912 0.000000 39 H 3.043825 4.600279 2.393279 0.000000 40 H 5.005177 6.194651 5.968818 4.938790 0.000000 41 H 4.430867 6.196433 4.717586 2.494344 4.285803 42 H 6.204131 6.980533 4.550114 5.331194 4.210725 43 H 6.825587 5.655887 6.581580 8.245177 9.325095 44 H 7.102779 8.265148 3.738648 4.588141 6.587533 45 H 7.966541 6.734104 7.410213 9.209250 11.154361 46 H 5.453153 4.900142 4.327928 5.891035 9.423099 47 H 9.678190 8.512560 8.767682 10.633621 13.240906 48 H 7.755629 7.163660 6.394054 7.947936 11.839310 41 42 43 44 45 41 H 0.000000 42 H 6.120546 0.000000 43 H 10.396515 7.465407 0.000000 44 H 5.495485 4.154743 9.303514 0.000000 45 H 11.561738 9.183123 2.258871 10.249104 0.000000 46 H 8.359994 7.974800 4.768941 7.617496 4.281282 47 H 13.090063 11.122886 4.697254 11.492378 2.450141 48 H 10.384203 10.170272 6.319073 9.238176 4.943862 46 47 48 46 H 0.000000 47 H 4.942378 0.000000 48 H 2.475248 4.290719 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889946 0.0625878 0.0604576 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3449609870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3051295828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000880 -0.002061 -0.002578 Rot= 1.000000 0.000178 0.000009 -0.000055 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1453 482. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55518371 A.U. after 9 cycles NFock= 9 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 -0.000168875 0.000029793 0.000010179 2 9 -0.000012086 0.000014941 0.000107258 3 9 0.000229081 0.000031978 0.000070744 4 8 -0.000168695 -0.000158722 0.000067963 5 7 0.000061673 -0.000183582 0.000107360 6 7 -0.000018000 -0.000164978 0.000292270 7 7 -0.000206431 0.000147367 0.000124858 8 7 0.000408962 -0.000311282 -0.000123926 9 7 -0.000170440 -0.000099640 0.000197555 10 6 0.000221019 -0.000116006 -0.000155314 11 6 0.000036594 0.000087029 -0.000010586 12 6 -0.000101119 0.000105121 -0.000045276 13 6 -0.000040681 0.000014728 -0.000188793 14 6 0.000013922 0.000024976 -0.000144264 15 6 0.000139257 0.000046647 -0.000164941 16 6 -0.000023686 0.000021610 0.000029210 17 6 0.000089031 0.000047244 0.000193321 18 6 -0.000093748 0.000133483 -0.000089037 19 6 0.000076830 0.000006022 -0.000023817 20 6 -0.000013783 -0.000047780 0.000103786 21 6 -0.000043158 0.000147377 0.000003646 22 6 0.000112971 -0.000066259 0.000030781 23 6 -0.000303113 -0.000014490 -0.000182324 24 6 0.000102294 -0.000028147 -0.000044015 25 6 -0.000234868 0.000239290 -0.000085442 26 6 -0.000028868 0.000096641 -0.000199335 27 6 -0.000038703 -0.000041672 0.000047176 28 6 -0.000271436 -0.000027594 -0.000102393 29 6 0.000069844 -0.000075087 0.000305839 30 6 0.000100024 -0.000015964 0.000071801 31 6 0.000255164 0.000187893 -0.000356578 32 1 0.000084472 -0.000159261 0.000027364 33 1 0.000046086 -0.000031547 0.000022140 34 1 -0.000107416 -0.000067463 0.000014449 35 1 -0.000026119 0.000031569 0.000103701 36 1 -0.000056369 0.000001865 -0.000014510 37 1 0.000015332 -0.000021452 -0.000009770 38 1 0.000090231 0.000141090 -0.000087738 39 1 0.000083131 -0.000015641 0.000015252 40 1 -0.000004670 -0.000000854 -0.000040813 41 1 -0.000036136 0.000008536 0.000033095 42 1 -0.000059547 0.000043536 0.000077374 43 1 0.000001777 0.000009873 -0.000042619 44 1 -0.000006403 0.000030666 -0.000009655 45 1 -0.000025184 -0.000020620 0.000074292 46 1 -0.000097480 -0.000026651 0.000050111 47 1 0.000059317 0.000026930 -0.000052701 48 1 0.000059999 0.000018489 -0.000007678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408962 RMS 0.000118938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301484 RMS 0.000083030 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= -1.62D-05 DEPred=-1.65D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 7.9181D-01 1.5124D-01 Trust test= 9.78D-01 RLast= 5.04D-02 DXMaxT set to 4.71D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00298 0.00369 0.00436 0.00712 Eigenvalues --- 0.01029 0.01189 0.01317 0.01452 0.01667 Eigenvalues --- 0.01720 0.01732 0.01784 0.01832 0.01933 Eigenvalues --- 0.02023 0.02114 0.02121 0.02181 0.02189 Eigenvalues --- 0.02204 0.02224 0.02226 0.02228 0.02234 Eigenvalues --- 0.02256 0.02261 0.02284 0.02285 0.02303 Eigenvalues --- 0.02313 0.02319 0.02331 0.02357 0.02442 Eigenvalues --- 0.02522 0.02564 0.02597 0.03959 0.04437 Eigenvalues --- 0.04802 0.05454 0.05659 0.05677 0.05766 Eigenvalues --- 0.05833 0.06449 0.07586 0.09196 0.12635 Eigenvalues --- 0.14500 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16076 0.16191 0.16528 Eigenvalues --- 0.16839 0.17522 0.18597 0.21994 0.22125 Eigenvalues --- 0.22399 0.22979 0.23387 0.23627 0.23801 Eigenvalues --- 0.24051 0.24375 0.24655 0.24833 0.24964 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25217 Eigenvalues --- 0.26835 0.26964 0.28820 0.29688 0.29976 Eigenvalues --- 0.30443 0.31678 0.32836 0.33930 0.34540 Eigenvalues --- 0.34950 0.34972 0.34993 0.35298 0.35460 Eigenvalues --- 0.35857 0.35931 0.35947 0.35982 0.36040 Eigenvalues --- 0.36051 0.36144 0.36209 0.36352 0.36469 Eigenvalues --- 0.36614 0.38722 0.41343 0.42129 0.42889 Eigenvalues --- 0.43523 0.43779 0.45124 0.46138 0.46289 Eigenvalues --- 0.47183 0.47346 0.47982 0.48037 0.48225 Eigenvalues --- 0.48381 0.48840 0.48883 0.49579 0.52695 Eigenvalues --- 0.53110 0.53801 0.55459 0.57254 0.60101 Eigenvalues --- 0.61831 0.66237 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.37670651D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61199 -0.52060 -0.17970 0.08831 Iteration 1 RMS(Cart)= 0.01274529 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 0.00001 -0.00052 -0.00008 -0.00060 3.29476 R2 3.23303 0.00016 -0.00013 0.00024 0.00011 3.23314 R3 2.55612 0.00010 -0.00019 -0.00002 -0.00021 2.55592 R4 2.53177 -0.00024 0.00029 -0.00008 0.00021 2.53198 R5 2.65652 -0.00003 -0.00042 0.00050 0.00008 2.65660 R6 1.83581 0.00012 0.00006 0.00017 0.00023 1.83604 R7 2.55118 0.00018 -0.00051 0.00066 0.00015 2.55134 R8 2.72981 0.00013 0.00054 0.00028 0.00082 2.73063 R9 2.53090 0.00003 0.00010 -0.00030 -0.00020 2.53070 R10 2.44693 -0.00024 0.00014 -0.00008 0.00006 2.44699 R11 2.59949 -0.00017 -0.00038 0.00004 -0.00034 2.59915 R12 2.49520 0.00001 0.00019 -0.00014 0.00005 2.49525 R13 2.49544 -0.00013 -0.00026 0.00035 0.00009 2.49553 R14 2.55513 -0.00024 -0.00033 -0.00008 -0.00041 2.55472 R15 2.19106 -0.00026 -0.00005 -0.00007 -0.00012 2.19094 R16 2.93552 0.00008 -0.00108 0.00070 -0.00038 2.93514 R17 2.91655 0.00010 0.00002 0.00043 0.00045 2.91700 R18 2.88445 -0.00008 -0.00023 -0.00014 -0.00037 2.88408 R19 2.88371 0.00002 -0.00042 0.00025 -0.00018 2.88353 R20 2.83445 -0.00000 -0.00032 0.00023 -0.00008 2.83436 R21 2.06090 0.00003 -0.00012 -0.00003 -0.00015 2.06075 R22 2.05699 0.00004 -0.00000 0.00004 0.00004 2.05703 R23 2.05137 0.00007 0.00025 0.00002 0.00027 2.05164 R24 2.62613 0.00007 0.00030 0.00010 0.00040 2.62653 R25 2.63132 -0.00025 -0.00045 -0.00023 -0.00067 2.63065 R26 2.05433 -0.00008 0.00005 -0.00020 -0.00015 2.05418 R27 2.05737 0.00006 0.00010 0.00008 0.00018 2.05754 R28 2.05692 0.00002 0.00006 0.00001 0.00007 2.05699 R29 2.60832 0.00001 0.00010 0.00002 0.00012 2.60843 R30 2.62290 0.00005 0.00018 0.00007 0.00025 2.62315 R31 2.04015 0.00004 0.00005 0.00005 0.00010 2.04024 R32 2.58597 0.00001 0.00019 -0.00004 0.00015 2.58613 R33 2.77111 0.00001 -0.00019 0.00013 -0.00006 2.77105 R34 2.61405 0.00001 -0.00024 0.00009 -0.00014 2.61391 R35 2.03879 -0.00003 -0.00007 -0.00001 -0.00008 2.03871 R36 2.61214 -0.00009 -0.00022 -0.00008 -0.00031 2.61183 R37 2.04014 -0.00002 -0.00011 0.00001 -0.00010 2.04004 R38 2.03537 0.00006 -0.00006 0.00016 0.00010 2.03547 R39 2.03394 -0.00003 -0.00013 0.00002 -0.00011 2.03383 R40 2.64336 -0.00014 -0.00008 -0.00005 -0.00013 2.64323 R41 2.64303 -0.00018 -0.00064 0.00008 -0.00056 2.64247 R42 2.03517 0.00003 -0.00013 0.00017 0.00004 2.03521 R43 2.61028 -0.00001 0.00017 -0.00010 0.00007 2.61035 R44 2.04218 0.00008 0.00002 0.00009 0.00011 2.04229 R45 2.61164 0.00007 0.00032 -0.00004 0.00028 2.61192 R46 2.04039 0.00005 0.00017 -0.00001 0.00016 2.04055 R47 2.64349 -0.00012 -0.00039 0.00006 -0.00033 2.64316 R48 2.04133 0.00002 -0.00005 0.00004 -0.00001 2.04133 R49 2.64142 -0.00014 -0.00013 -0.00010 -0.00023 2.64119 R50 2.04155 0.00001 -0.00011 0.00006 -0.00005 2.04150 R51 2.69646 0.00016 0.00027 0.00008 0.00034 2.69680 A1 1.55973 -0.00004 -0.00023 0.00030 0.00007 1.55980 A2 1.86448 0.00025 -0.00073 0.00164 0.00091 1.86539 A3 2.09213 0.00019 0.00004 0.00078 0.00083 2.09295 A4 1.91273 -0.00020 -0.00007 -0.00041 -0.00048 1.91225 A5 2.26876 0.00001 -0.00009 -0.00018 -0.00027 2.26848 A6 1.95357 0.00016 -0.00037 0.00041 0.00003 1.95361 A7 1.78929 0.00019 -0.00109 0.00156 0.00046 1.78975 A8 1.79034 0.00030 -0.00178 0.00196 0.00018 1.79052 A9 1.87323 -0.00011 -0.00210 0.00059 -0.00151 1.87171 A10 1.89641 0.00012 -0.00089 0.00126 0.00037 1.89678 A11 1.92931 -0.00000 0.00042 -0.00057 -0.00014 1.92916 A12 1.91980 0.00006 0.00191 -0.00030 0.00161 1.92141 A13 1.91073 0.00010 0.00101 0.00004 0.00105 1.91178 A14 1.93340 -0.00016 -0.00039 -0.00097 -0.00136 1.93203 A15 1.93932 -0.00012 -0.00103 0.00002 -0.00101 1.93831 A16 1.94758 -0.00000 -0.00006 0.00022 0.00016 1.94774 A17 1.85245 0.00010 0.00078 0.00067 0.00146 1.85390 A18 1.92282 0.00009 -0.00049 0.00054 0.00004 1.92286 A19 1.91475 -0.00001 0.00043 -0.00074 -0.00031 1.91444 A20 1.88472 -0.00006 0.00047 -0.00076 -0.00028 1.88444 A21 1.92827 0.00025 -0.00026 0.00107 0.00081 1.92908 A22 1.90181 -0.00001 0.00003 0.00032 0.00036 1.90217 A23 1.88210 -0.00011 -0.00033 -0.00076 -0.00109 1.88102 A24 1.88856 -0.00009 -0.00006 0.00029 0.00023 1.88879 A25 1.95527 -0.00010 0.00035 -0.00082 -0.00046 1.95481 A26 1.90726 0.00006 0.00027 -0.00009 0.00018 1.90744 A27 2.13872 0.00011 -0.00029 0.00020 -0.00010 2.13863 A28 2.11101 -0.00015 0.00022 -0.00036 -0.00014 2.11087 A29 2.03346 0.00005 0.00007 0.00017 0.00024 2.03369 A30 1.91576 -0.00012 0.00005 -0.00023 -0.00018 1.91557 A31 1.93034 -0.00000 -0.00033 0.00012 -0.00020 1.93013 A32 1.92203 0.00004 0.00015 0.00004 0.00019 1.92221 A33 1.90165 0.00006 -0.00008 0.00011 0.00003 1.90168 A34 1.89843 0.00003 0.00001 -0.00000 0.00000 1.89844 A35 1.89514 0.00000 0.00020 -0.00004 0.00017 1.89530 A36 1.98700 -0.00003 0.00048 -0.00041 0.00007 1.98707 A37 2.11752 0.00002 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2.14084 A56 2.21625 -0.00006 -0.00137 0.00036 -0.00101 2.21524 A57 1.92421 -0.00006 0.00009 -0.00024 -0.00016 1.92405 A58 2.10834 0.00006 -0.00023 0.00023 -0.00000 2.10834 A59 2.25064 -0.00000 0.00014 0.00002 0.00016 2.25079 A60 2.06747 0.00001 -0.00013 -0.00000 -0.00013 2.06734 A61 2.08337 0.00005 -0.00001 0.00003 0.00002 2.08339 A62 2.13234 -0.00007 0.00014 -0.00003 0.00011 2.13245 A63 2.12442 0.00017 0.00043 0.00006 0.00049 2.12491 A64 2.08318 -0.00013 -0.00019 -0.00002 -0.00021 2.08297 A65 2.07558 -0.00004 -0.00024 -0.00004 -0.00028 2.07530 A66 2.00530 -0.00025 0.00181 -0.00216 -0.00035 2.00495 A67 2.12265 0.00013 -0.00076 0.00099 0.00023 2.12288 A68 2.15522 0.00012 -0.00105 0.00116 0.00012 2.15534 A69 2.10816 0.00002 0.00019 -0.00003 0.00016 2.10833 A70 2.09892 -0.00003 -0.00012 0.00001 -0.00012 2.09880 A71 2.07607 0.00001 -0.00007 0.00003 -0.00004 2.07602 A72 2.10830 -0.00004 0.00003 -0.00001 0.00002 2.10833 A73 2.07300 -0.00008 -0.00020 -0.00006 -0.00026 2.07274 A74 2.10188 0.00012 0.00017 0.00006 0.00023 2.10211 A75 2.09029 0.00010 0.00013 0.00014 0.00027 2.09056 A76 2.10038 0.00003 0.00017 -0.00001 0.00016 2.10054 A77 2.09251 -0.00013 -0.00030 -0.00013 -0.00043 2.09208 A78 2.09008 0.00014 0.00029 0.00009 0.00038 2.09047 A79 2.10105 -0.00001 -0.00003 0.00002 -0.00000 2.10104 A80 2.09206 -0.00013 -0.00027 -0.00011 -0.00038 2.09167 A81 2.09394 -0.00018 -0.00041 -0.00015 -0.00056 2.09338 A82 2.09373 0.00013 0.00020 0.00028 0.00048 2.09421 A83 2.09552 0.00006 0.00021 -0.00013 0.00008 2.09560 A84 3.14406 -0.00024 0.00230 -0.01296 -0.01066 3.13340 A85 3.14113 0.00003 -0.00039 0.00180 0.00141 3.14255 D1 0.00492 0.00001 -0.00031 0.00010 -0.00021 0.00471 D2 -3.13110 0.00003 0.00049 0.00049 0.00097 -3.13013 D3 -0.00497 0.00001 -0.00020 0.00056 0.00036 -0.00461 D4 3.13321 -0.00000 0.00001 0.00014 0.00015 3.13336 D5 -2.88157 0.00002 0.00203 -0.00138 0.00065 -2.88092 D6 -0.80621 0.00009 0.00264 -0.00073 0.00191 -0.80429 D7 1.31884 -0.00003 0.00184 -0.00147 0.00038 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-0.00049 0.00000 0.00013 -0.00001 0.00011 -0.00038 D117 -0.00037 -0.00000 0.00005 0.00002 0.00007 -0.00030 D118 -3.13988 -0.00000 0.00029 -0.00017 0.00012 -3.13977 D119 3.13644 0.00000 -0.00008 0.00024 0.00015 3.13659 D120 -0.00307 0.00000 0.00016 0.00004 0.00020 -0.00287 D121 0.00153 -0.00000 -0.00009 -0.00004 -0.00013 0.00140 D122 3.14104 0.00000 -0.00034 0.00016 -0.00018 3.14087 D123 -3.14129 -0.00000 0.00015 -0.00015 -0.00000 -3.14129 D124 -0.00178 0.00000 -0.00009 0.00004 -0.00005 -0.00183 Item Value Threshold Converged? Maximum Force 0.000301 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.061063 0.000006 NO RMS Displacement 0.012737 0.000004 NO Predicted change in Energy=-6.849225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743192 -1.602855 2.602502 2 9 0 -3.552058 -0.913964 1.744593 3 9 0 -6.931354 -0.941372 -1.483947 4 8 0 -0.779648 0.288157 -1.228074 5 7 0 -2.161432 1.987696 0.788082 6 7 0 1.557352 -1.049288 0.241766 7 7 0 -1.953771 2.719499 -0.327327 8 7 0 -3.772360 3.462750 0.774151 9 7 0 8.641266 0.830226 -1.725220 10 6 0 -1.498909 -0.196050 -0.121497 11 6 0 -0.868481 -1.558495 0.276959 12 6 0 -1.358998 0.812426 1.038731 13 6 0 -2.967116 -0.399862 -0.484938 14 6 0 -0.782305 -2.495051 -0.924626 15 6 0 0.487754 -1.380381 0.892214 16 6 0 -3.928040 -0.752024 0.455501 17 6 0 -3.409293 -0.238477 -1.795020 18 6 0 2.651147 -0.947542 1.069423 19 6 0 -5.262226 -0.940031 0.155677 20 6 0 -4.739371 -0.417685 -2.149470 21 6 0 -3.254275 2.434190 1.420352 22 6 0 2.394677 -1.210903 2.387645 23 6 0 -5.642481 -0.765615 -1.162762 24 6 0 3.944597 -0.572622 0.489180 25 6 0 -2.944827 3.591126 -0.287140 26 6 0 5.122135 -0.588379 1.243911 27 6 0 4.007748 -0.188996 -0.854020 28 6 0 6.329447 -0.226599 0.678575 29 6 0 5.210389 0.173752 -1.430620 30 6 0 6.379833 0.157586 -0.665383 31 6 0 7.625095 0.530068 -1.254585 32 1 0 -1.526586 -1.989410 1.032207 33 1 0 -0.313287 1.106197 1.110079 34 1 0 -1.678050 0.389180 1.986239 35 1 0 -0.102823 -2.080968 -1.665209 36 1 0 -1.763110 -2.626446 -1.378778 37 1 0 -0.410251 -3.469725 -0.614075 38 1 0 -1.008659 1.227458 -1.324303 39 1 0 -2.681104 0.027687 -2.546379 40 1 0 -5.973293 -1.208307 0.921383 41 1 0 -5.075494 -0.292056 -3.167631 42 1 0 -3.621581 1.990069 2.330319 43 1 0 3.070283 -1.192949 3.225237 44 1 0 -3.066038 4.344046 -1.047613 45 1 0 5.100465 -0.893543 2.280439 46 1 0 3.097504 -0.179073 -1.434840 47 1 0 7.234766 -0.243112 1.267652 48 1 0 5.251168 0.470484 -2.468581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433932 0.000000 3 F 8.719821 4.673741 0.000000 4 O 4.535227 4.238880 6.278591 0.000000 5 N 4.961957 3.356842 6.041002 2.977020 0.000000 6 N 2.557805 5.327558 8.663017 3.067696 4.832296 7 N 5.877096 4.477659 6.286181 2.846285 1.350109 8 N 7.028046 4.488421 5.871502 4.800341 2.184278 9 N 9.328914 12.796834 15.674925 9.449583 11.151444 10 C 3.798195 2.865853 5.650064 1.405812 2.456627 11 C 2.829771 3.125853 6.343505 2.383934 3.808995 12 C 3.563448 2.878920 6.363243 2.397689 1.444986 13 C 4.974521 2.361624 4.123886 2.410527 2.823143 14 C 3.945096 4.158857 6.366911 2.799702 4.993033 15 C 1.743510 4.155019 7.802694 2.980931 4.286371 16 C 5.210943 1.352532 3.580113 3.718706 3.276825 17 C 6.200230 3.606317 3.604960 2.741132 3.631174 18 C 2.533783 6.239931 9.916857 4.309965 5.644084 19 C 6.518538 2.334525 2.339734 4.849404 4.311200 20 C 7.351487 4.101187 2.349884 4.126329 4.589209 21 C 5.803012 3.376973 5.774970 4.212291 1.339189 22 C 1.710905 5.988769 10.101323 5.039538 5.792044 23 C 7.460228 3.583935 1.339866 4.976128 4.848115 24 C 3.971965 7.608707 11.059634 5.099842 6.627832 25 C 6.994923 4.979208 6.153721 4.059921 2.083458 26 C 4.695750 8.694729 12.363349 6.458332 7.739140 27 C 4.960229 8.026770 10.983024 4.825635 6.744870 28 C 6.066451 9.962581 13.454971 7.378314 8.775541 29 C 6.275209 9.383260 12.192959 5.994552 7.909284 30 C 6.749070 10.276121 13.381533 7.182745 8.855228 31 C 8.172336 11.662292 14.632428 8.408265 10.103132 32 H 2.786960 2.401378 6.053175 3.294556 4.034848 33 H 3.268400 3.869535 7.397318 2.520643 2.072767 34 H 3.195371 2.295318 6.435042 3.339033 2.055357 35 H 4.376950 4.988574 6.925343 2.502385 5.177889 36 H 4.814548 3.986022 5.437028 3.079744 5.113145 37 H 3.893841 4.686809 7.047980 3.825588 5.900519 38 H 5.147762 4.524676 6.309328 0.971592 2.523691 39 H 6.394955 4.478583 4.486921 2.328370 3.902605 40 H 6.934912 2.574236 2.602834 5.816659 4.976192 41 H 8.298779 5.180499 2.588555 4.748982 5.416336 42 H 5.659896 2.963329 5.839227 4.861610 2.123802 43 H 2.443599 6.791579 11.057687 6.070224 6.589922 44 H 7.949793 5.973215 6.562522 4.659440 3.120973 45 H 4.426362 8.669124 12.607044 6.948511 7.953855 46 H 4.885701 7.407128 10.057908 3.910673 6.106773 47 H 6.765446 10.818183 14.447761 8.410810 9.669282 48 H 7.094820 9.857197 12.303523 6.159776 8.237380 6 7 8 9 10 6 N 0.000000 7 N 5.182240 0.000000 8 N 7.003410 2.252319 0.000000 9 N 7.588376 10.852570 12.933490 0.000000 10 C 3.193855 2.957988 4.399726 10.317380 0.000000 11 C 2.478950 4.454689 5.821737 10.007497 1.553211 12 C 3.550525 2.420082 3.594237 10.375212 1.543609 13 C 4.628246 3.283614 4.141678 11.739078 1.526191 14 C 2.987423 5.377791 6.879074 10.025074 2.538492 15 C 1.294891 4.925175 6.451235 8.844066 2.525289 16 C 5.497597 4.069648 4.229668 12.854825 2.557872 17 C 5.428948 3.608641 4.520126 12.098057 2.540088 18 C 1.375411 6.050072 7.797391 6.844853 4.382465 19 C 6.820997 4.956948 4.688997 14.141382 3.846152 20 C 6.765032 4.574025 4.953832 13.445398 3.829150 21 C 6.056025 2.197064 1.320577 12.408514 3.518063 22 C 2.309118 6.459732 7.904350 7.752531 4.741913 23 C 7.341033 5.143010 5.012789 14.383619 4.310200 24 C 2.446909 6.804079 8.713029 5.378684 5.490583 25 C 6.487126 1.320432 1.351899 11.997008 4.057194 26 C 3.731542 7.967389 9.784905 4.817931 6.771742 27 C 2.818739 6.654057 8.747359 4.823618 5.555171 28 C 4.862151 8.848901 10.754857 3.498515 7.869194 29 C 4.199688 7.682661 9.816736 3.505520 6.845819 30 C 5.053294 8.725058 10.773272 2.586461 7.905406 31 C 6.446002 9.869554 11.942294 1.159395 9.222722 32 H 3.319533 4.919822 5.902215 10.905915 2.132590 33 H 2.983182 2.712945 4.198974 9.396760 2.149030 34 H 3.947176 3.295299 3.911793 10.975324 2.194798 35 H 2.730769 5.316053 7.081581 9.216167 2.808028 36 H 4.017345 5.451700 6.763911 10.969031 2.749069 37 H 3.234570 6.385231 7.828803 10.082370 3.484932 38 H 3.771016 2.028149 4.127722 9.666415 1.927035 39 H 5.186342 3.563574 4.900655 11.380441 2.706972 40 H 7.562922 5.757039 5.165709 14.991513 4.704505 41 H 7.496135 5.184780 5.597711 13.837976 4.698948 42 H 6.357758 3.221295 2.147833 12.968040 3.911043 43 H 3.348238 7.291713 8.631635 7.722442 5.750822 44 H 7.219853 2.096450 2.143455 12.242020 4.891427 45 H 4.090732 8.343666 9.998661 5.617291 7.057445 46 H 2.437284 5.928212 8.083165 5.642367 4.780395 47 H 5.825409 9.785205 11.624706 3.476720 8.843587 48 H 4.827004 7.845648 10.044553 3.489236 7.177508 11 12 13 14 15 11 C 0.000000 12 C 2.538144 0.000000 13 C 2.515390 2.525322 0.000000 14 C 1.525899 3.889312 3.058846 0.000000 15 C 1.499879 2.870603 3.846309 2.481219 0.000000 16 C 3.169097 3.063926 1.389899 3.852083 4.481606 17 C 3.534299 3.652158 1.392078 3.570823 4.869512 18 C 3.659104 4.379462 5.854987 4.261409 2.213373 19 C 4.438717 4.368762 2.443297 4.863623 5.813662 20 C 4.708800 4.806738 2.431435 4.634012 6.123844 21 C 4.789665 2.523455 3.427016 5.992242 5.369605 22 C 3.901796 4.472528 6.136640 4.765857 2.429278 23 C 5.049014 5.068039 2.784026 5.164201 6.494663 24 C 4.917591 5.508946 6.982158 5.295109 3.572768 25 C 5.581041 3.463230 3.995948 6.490334 6.155434 26 C 6.145209 6.633960 8.274082 6.572698 4.714704 27 C 5.189629 5.778176 6.987805 5.316717 4.105982 28 C 7.331126 7.766690 9.370692 7.634995 5.958375 29 C 6.547454 7.047158 8.251965 6.579583 5.487637 30 C 7.508062 7.951246 9.365295 7.641983 6.285542 31 C 8.879670 9.276472 10.660772 8.941174 7.694166 32 H 1.090500 2.806852 2.627455 2.153792 2.109048 33 H 2.846562 1.088532 3.443124 4.162810 2.621489 34 H 2.714863 1.085681 2.896721 4.194554 3.003156 35 H 2.152029 4.154636 3.524675 1.087026 2.716619 36 H 2.163873 4.222972 2.684447 1.088805 3.431687 37 H 2.157942 4.687079 3.997286 1.088511 2.727761 38 H 3.216399 2.424648 2.681092 3.750739 3.735375 39 H 3.711174 3.900871 2.124651 3.549609 4.883466 40 H 5.157231 5.038736 3.415907 5.657722 6.463404 41 H 5.582834 5.720639 3.413755 5.321253 6.972556 42 H 4.938437 2.859078 3.750435 6.226753 5.505880 43 H 4.933541 5.331122 7.130538 5.810273 3.485338 44 H 6.436128 4.442877 4.778184 7.211366 7.011521 45 H 6.331225 6.795353 8.542651 6.887979 4.841619 46 H 4.534545 5.192498 6.142531 4.547196 3.697177 47 H 8.268876 8.661370 10.352513 8.611082 6.852481 48 H 7.007485 7.490825 8.498973 6.897898 6.116433 16 17 18 19 20 16 C 0.000000 17 C 2.365941 0.000000 18 C 6.610660 6.740678 0.000000 19 C 1.380324 2.780424 7.965956 0.000000 20 C 2.748803 1.388113 8.078476 2.420728 0.000000 21 C 3.396594 4.183993 6.814196 4.125123 4.804407 22 C 6.627254 7.219859 1.368519 7.980177 8.491717 23 C 2.357599 2.380074 8.590694 1.383220 1.382120 24 C 7.874753 7.707718 1.466377 9.220185 9.077323 25 C 4.514552 4.141895 7.331759 5.108602 4.770664 26 C 9.085925 9.063266 2.503043 10.447146 10.430411 27 C 8.062790 7.476659 2.472932 9.354997 8.845484 28 C 10.273358 10.047979 3.768609 11.625373 11.425983 29 C 9.376854 8.637224 3.749298 10.650470 9.993211 30 C 10.408459 9.862045 4.258399 11.722476 11.232548 31 C 11.749174 11.074315 5.685464 13.047340 12.432984 32 H 2.762371 3.821461 4.305848 3.978003 4.787001 33 H 4.116783 4.453426 3.606573 5.439663 5.704130 34 H 2.950925 4.205839 4.622696 4.238405 5.208341 35 H 4.571192 3.787396 4.043169 5.588990 4.949606 36 H 3.400729 2.930114 5.319593 4.176405 3.785594 37 H 4.572169 4.563972 4.309029 5.525715 5.514858 38 H 3.950802 2.851944 4.884130 4.998118 4.160001 39 H 3.342766 1.079649 6.515980 3.860023 2.142979 40 H 2.146695 3.859211 8.629651 1.078839 3.402614 41 H 3.828226 2.159435 8.836474 3.391035 1.079543 42 H 3.335856 4.693603 7.040350 4.000784 5.207230 43 H 7.539388 8.252206 2.209849 8.883517 9.512056 44 H 5.382595 4.655745 8.072728 5.847445 5.166064 45 H 9.212184 9.458037 2.732880 10.578381 10.801524 46 H 7.297941 6.517029 2.657276 8.543646 7.873008 47 H 11.203875 11.075918 4.641668 12.565707 12.453399 48 H 9.710955 8.715498 4.613934 10.927385 10.035016 21 22 23 24 25 21 C 0.000000 22 C 6.792129 0.000000 23 C 4.755498 8.797704 0.000000 24 C 7.856956 2.532553 9.730274 0.000000 25 C 2.085614 7.663176 5.198581 8.087251 0.000000 26 C 8.906812 3.022364 11.031792 1.398736 9.213482 27 C 8.049277 3.762271 9.672370 1.398336 7.934039 28 C 9.973854 4.401385 12.124691 2.417253 10.075703 29 C 9.213476 4.942129 10.896740 2.417629 8.915915 30 C 10.116780 5.203384 12.067962 2.792238 9.943920 31 C 11.364051 6.607124 13.331009 4.219325 11.046686 32 H 4.764851 4.221326 4.822464 5.677677 5.907154 33 H 3.241796 3.786053 6.088498 4.618823 3.879703 34 H 2.643252 4.394144 5.192926 5.897492 4.126189 35 H 6.311813 4.839436 5.715805 4.826811 6.492204 36 H 5.972330 5.785922 4.308001 6.347076 6.422330 37 H 6.861747 4.688307 5.915192 5.345566 7.509099 38 H 3.745947 5.595253 5.046855 5.573487 3.226667 39 H 4.674905 7.186254 3.363552 7.312654 4.227506 40 H 4.572725 8.495461 2.156171 9.947635 5.802300 41 H 5.639046 9.354616 2.136640 9.737198 5.283566 42 H 1.077125 6.815047 4.886660 8.197819 3.142049 43 H 7.510911 1.076256 9.764702 2.938578 8.450190 44 H 3.126313 8.513393 5.723631 8.699676 1.076987 45 H 9.034115 2.726444 11.281972 2.155837 9.561979 46 H 7.438169 4.021198 8.763869 2.138761 7.213971 47 H 10.826414 5.061369 13.115007 3.397029 10.988306 48 H 9.556281 5.879586 11.041046 3.397580 9.037225 26 27 28 29 30 26 C 0.000000 27 C 2.408875 0.000000 28 C 1.381338 2.782184 0.000000 29 C 2.782399 1.382171 2.421007 0.000000 30 C 2.404927 2.404680 1.398699 1.397658 0.000000 31 C 3.709207 3.709812 2.447111 2.447193 1.427088 32 H 6.798029 6.117859 8.059145 7.492104 8.366771 33 H 5.695025 4.920016 6.788848 6.151065 6.989276 34 H 6.910078 6.381979 8.136902 7.692328 8.486118 35 H 6.163682 4.597214 7.092680 5.776591 6.930771 36 H 7.644528 6.286441 8.688006 7.514884 8.635235 37 H 6.508576 5.508128 7.590280 6.747834 7.698393 38 H 6.890545 5.233722 7.744263 6.308578 7.494572 39 H 8.696917 6.903026 9.573663 7.971318 9.255031 40 H 11.117412 10.188829 12.344235 11.511592 12.529294 41 H 11.114906 9.373831 12.036207 10.441914 11.734050 42 H 9.180481 8.549562 10.327867 9.769716 10.600024 43 H 2.915691 4.304313 4.247526 5.303294 5.283370 44 H 9.829856 8.403832 10.589885 9.275628 10.339101 45 H 1.080734 3.393413 2.126307 3.863051 3.379279 46 H 3.382656 1.079812 3.861895 2.142145 3.388079 47 H 2.140790 3.862391 1.080225 3.398904 2.151301 48 H 3.862698 2.141918 3.399000 1.080313 2.150189 31 32 33 34 35 31 C 0.000000 32 H 9.763732 0.000000 33 H 8.303100 3.325800 0.000000 34 H 9.852476 2.567258 1.773231 0.000000 35 H 8.167425 3.051481 4.231376 4.681458 0.000000 36 H 9.905423 2.504916 4.714766 4.519355 1.770916 37 H 8.998632 2.479472 4.890928 4.822872 1.768627 38 H 8.662155 4.021147 2.534653 3.480012 3.447091 39 H 10.398983 4.267068 4.487697 4.656331 3.445348 40 H 13.880668 4.516150 6.117860 4.704785 6.474135 41 H 12.870144 5.754511 6.552292 6.210402 5.494083 42 H 11.894152 4.680850 3.635247 2.541368 6.702182 43 H 6.616941 5.155089 4.605270 5.156056 5.896918 44 H 11.352955 6.841654 4.766229 5.174141 7.102314 45 H 4.571304 6.832043 5.888753 6.905085 6.637192 46 H 4.586333 5.544895 4.445451 5.901916 3.729929 47 H 2.666804 8.936794 7.669326 8.964064 8.112927 48 H 2.666996 8.015270 6.646360 8.238088 5.985025 36 37 38 39 40 36 H 0.000000 37 H 1.768083 0.000000 38 H 3.927434 4.788114 0.000000 39 H 3.041451 4.595918 2.393740 0.000000 40 H 5.002749 6.198313 5.968555 4.938782 0.000000 41 H 4.429590 6.195379 4.716559 2.494252 4.285510 42 H 6.206732 6.985087 4.556885 5.340190 4.212512 43 H 6.827412 5.660225 6.572249 8.238929 9.332430 44 H 7.098947 8.264149 3.744661 4.585349 6.569452 45 H 7.968782 6.736685 7.403662 9.203241 11.161283 46 H 5.442274 4.879180 4.341788 5.888173 9.428175 47 H 9.677068 8.508714 8.765550 10.627541 13.247805 48 H 7.744595 7.142556 6.408418 7.945002 11.844777 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.393943 7.464149 0.000000 44 H 5.479583 4.154548 9.304300 0.000000 45 H 11.558261 9.186500 2.259187 10.256707 0.000000 46 H 8.355432 8.001732 4.769173 7.654920 4.280843 47 H 13.084978 11.134479 4.698643 11.511256 2.450314 48 H 10.378348 10.201189 6.320035 9.284371 4.943326 46 47 48 46 H 0.000000 47 H 4.942115 0.000000 48 H 2.475644 4.289909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895011 0.0624399 0.0604257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.1214458939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.0816111719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000211 -0.000166 -0.000402 Rot= 1.000000 0.000149 0.000008 0.000107 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3469 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3654 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55518651 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 -0.000073723 -0.000018758 0.000141531 2 9 0.000070838 -0.000078755 0.000112694 3 9 0.000286126 0.000038010 0.000078404 4 8 -0.000096106 0.000170441 0.000046369 5 7 0.000196236 -0.000107692 -0.000022572 6 7 -0.000170907 -0.000164837 0.000250741 7 7 -0.000048441 -0.000128207 -0.000091643 8 7 0.000328133 -0.000298526 0.000087834 9 7 -0.000254103 0.000058022 -0.000213073 10 6 0.000131974 0.000229365 -0.000196233 11 6 0.000050173 -0.000018511 0.000029405 12 6 -0.000062888 0.000141668 0.000041401 13 6 -0.000129899 -0.000021284 0.000152590 14 6 -0.000034192 -0.000075729 -0.000169446 15 6 0.000111786 0.000186314 -0.000252954 16 6 -0.000060934 0.000042775 -0.000163907 17 6 -0.000088983 -0.000066201 -0.000116480 18 6 -0.000020242 0.000024614 0.000038615 19 6 0.000194072 0.000020057 0.000069801 20 6 0.000119387 -0.000023764 0.000076405 21 6 -0.000348066 0.000165177 0.000109119 22 6 0.000072887 0.000016615 -0.000040103 23 6 -0.000452101 -0.000045089 -0.000215667 24 6 0.000115024 -0.000052451 0.000065864 25 6 0.000007956 0.000141182 -0.000040719 26 6 0.000043365 0.000068235 -0.000102038 27 6 0.000006228 0.000047980 -0.000249895 28 6 -0.000107998 -0.000045875 0.000085683 29 6 -0.000094483 -0.000079875 0.000261264 30 6 -0.000146667 0.000139683 -0.000467942 31 6 0.000443101 -0.000132780 0.000527645 32 1 -0.000081033 -0.000076002 0.000080563 33 1 0.000040175 -0.000008783 0.000022898 34 1 -0.000007228 -0.000044530 -0.000054375 35 1 -0.000001283 0.000014043 0.000066073 36 1 0.000022429 -0.000011327 0.000013810 37 1 -0.000001494 0.000007555 -0.000010636 38 1 -0.000020584 -0.000052181 -0.000023223 39 1 0.000059239 0.000038290 0.000068550 40 1 -0.000023284 0.000002938 -0.000012281 41 1 -0.000044848 0.000008014 -0.000003649 42 1 -0.000025005 -0.000031618 -0.000002111 43 1 0.000034702 -0.000006452 -0.000013863 44 1 0.000011914 0.000002782 -0.000011136 45 1 0.000000728 -0.000000114 0.000041434 46 1 -0.000012321 -0.000008091 0.000050622 47 1 0.000040820 0.000013232 -0.000008571 48 1 0.000019518 0.000020441 -0.000036799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527645 RMS 0.000134505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683261 RMS 0.000078076 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= -2.80D-06 DEPred=-6.85D-06 R= 4.09D-01 Trust test= 4.09D-01 RLast= 3.42D-02 DXMaxT set to 4.71D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00146 0.00264 0.00330 0.00431 0.00602 Eigenvalues --- 0.01021 0.01185 0.01316 0.01454 0.01668 Eigenvalues --- 0.01720 0.01743 0.01784 0.01842 0.02015 Eigenvalues --- 0.02110 0.02121 0.02178 0.02187 0.02197 Eigenvalues --- 0.02223 0.02225 0.02226 0.02228 0.02256 Eigenvalues --- 0.02261 0.02269 0.02284 0.02289 0.02313 Eigenvalues --- 0.02318 0.02331 0.02353 0.02429 0.02522 Eigenvalues --- 0.02555 0.02596 0.03897 0.04023 0.04766 Eigenvalues --- 0.05076 0.05454 0.05667 0.05685 0.05767 Eigenvalues --- 0.06032 0.06480 0.07739 0.09277 0.12659 Eigenvalues --- 0.15676 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16020 0.16039 0.16185 0.16790 Eigenvalues --- 0.17470 0.17670 0.18589 0.22014 0.22338 Eigenvalues --- 0.22408 0.22973 0.23482 0.23651 0.23942 Eigenvalues --- 0.24161 0.24516 0.24788 0.24882 0.24973 Eigenvalues --- 0.24999 0.25000 0.25000 0.25032 0.26369 Eigenvalues --- 0.26839 0.27233 0.28980 0.29791 0.29984 Eigenvalues --- 0.30775 0.31838 0.33029 0.34092 0.34730 Eigenvalues --- 0.34951 0.34973 0.35034 0.35252 0.35515 Eigenvalues --- 0.35845 0.35934 0.35953 0.36004 0.36040 Eigenvalues --- 0.36054 0.36144 0.36283 0.36350 0.36462 Eigenvalues --- 0.36828 0.39727 0.41313 0.42148 0.42902 Eigenvalues --- 0.43465 0.43883 0.45248 0.46084 0.46588 Eigenvalues --- 0.47272 0.47478 0.47987 0.48012 0.48095 Eigenvalues --- 0.48388 0.48834 0.49293 0.49762 0.52772 Eigenvalues --- 0.53156 0.53878 0.55787 0.57755 0.60808 Eigenvalues --- 0.62229 0.66611 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.57651276D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77673 0.74986 -0.45737 -0.17801 0.10879 Iteration 1 RMS(Cart)= 0.00306803 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29476 0.00015 -0.00023 0.00033 0.00011 3.29486 R2 3.23314 0.00013 -0.00005 0.00025 0.00020 3.23334 R3 2.55592 0.00014 -0.00003 0.00014 0.00010 2.55602 R4 2.53198 -0.00030 0.00008 -0.00028 -0.00021 2.53178 R5 2.65660 -0.00004 -0.00052 0.00042 -0.00009 2.65651 R6 1.83604 -0.00004 0.00001 0.00001 0.00002 1.83606 R7 2.55134 0.00003 -0.00053 0.00056 0.00003 2.55137 R8 2.73063 -0.00027 0.00022 -0.00031 -0.00009 2.73054 R9 2.53070 0.00013 0.00024 -0.00014 0.00010 2.53080 R10 2.44699 -0.00027 0.00000 -0.00018 -0.00018 2.44681 R11 2.59915 -0.00003 -0.00033 0.00021 -0.00012 2.59903 R12 2.49525 -0.00005 0.00018 -0.00018 0.00001 2.49526 R13 2.49553 -0.00025 -0.00040 0.00021 -0.00019 2.49534 R14 2.55472 0.00002 -0.00027 0.00016 -0.00011 2.55461 R15 2.19094 -0.00012 -0.00005 -0.00002 -0.00007 2.19087 R16 2.93514 0.00011 -0.00088 0.00096 0.00008 2.93523 R17 2.91700 -0.00009 -0.00013 0.00012 -0.00001 2.91699 R18 2.88408 0.00007 -0.00012 0.00011 -0.00000 2.88408 R19 2.88353 0.00011 -0.00035 0.00040 0.00006 2.88359 R20 2.83436 0.00005 -0.00030 0.00030 0.00000 2.83436 R21 2.06075 0.00014 -0.00002 0.00013 0.00011 2.06086 R22 2.05703 0.00004 0.00001 0.00004 0.00005 2.05708 R23 2.05164 -0.00003 0.00018 -0.00015 0.00003 2.05167 R24 2.62653 -0.00010 0.00015 -0.00015 -0.00001 2.62652 R25 2.63065 0.00002 -0.00027 0.00015 -0.00011 2.63053 R26 2.05418 -0.00004 0.00007 -0.00014 -0.00006 2.05412 R27 2.05754 -0.00003 0.00005 -0.00003 0.00002 2.05756 R28 2.05699 -0.00001 0.00005 -0.00004 0.00001 2.05700 R29 2.60843 -0.00006 0.00005 -0.00007 -0.00002 2.60841 R30 2.62315 -0.00002 0.00008 -0.00007 0.00001 2.62317 R31 2.04024 0.00000 0.00003 -0.00000 0.00003 2.04027 R32 2.58613 -0.00004 0.00013 -0.00013 0.00000 2.58613 R33 2.77105 0.00007 -0.00016 0.00020 0.00003 2.77108 R34 2.61391 0.00011 -0.00017 0.00022 0.00004 2.61395 R35 2.03871 0.00001 -0.00006 0.00004 -0.00001 2.03870 R36 2.61183 0.00000 -0.00013 0.00009 -0.00004 2.61179 R37 2.04004 0.00002 -0.00008 0.00007 -0.00001 2.04004 R38 2.03547 0.00001 -0.00007 0.00010 0.00003 2.03551 R39 2.03383 0.00001 -0.00010 0.00008 -0.00002 2.03381 R40 2.64323 -0.00004 -0.00010 0.00001 -0.00009 2.64314 R41 2.64247 0.00009 -0.00050 0.00042 -0.00007 2.64240 R42 2.03521 0.00001 -0.00014 0.00015 0.00001 2.03522 R43 2.61035 -0.00009 0.00014 -0.00017 -0.00003 2.61032 R44 2.04229 0.00004 0.00003 0.00005 0.00007 2.04236 R45 2.61192 -0.00007 0.00023 -0.00022 0.00002 2.61194 R46 2.04055 -0.00002 0.00015 -0.00011 0.00003 2.04058 R47 2.64316 0.00004 -0.00032 0.00025 -0.00007 2.64309 R48 2.04133 0.00003 -0.00003 0.00006 0.00003 2.04136 R49 2.64119 -0.00002 -0.00010 0.00002 -0.00008 2.64111 R50 2.04150 0.00004 -0.00008 0.00011 0.00003 2.04152 R51 2.69680 0.00001 0.00022 -0.00011 0.00010 2.69691 A1 1.55980 -0.00002 -0.00030 0.00026 -0.00004 1.55975 A2 1.86539 0.00001 -0.00085 0.00106 0.00021 1.86560 A3 2.09295 -0.00018 -0.00019 0.00012 -0.00007 2.09288 A4 1.91225 0.00008 -0.00000 -0.00003 -0.00004 1.91221 A5 2.26848 0.00011 0.00006 0.00005 0.00010 2.26859 A6 1.95361 0.00016 -0.00028 0.00047 0.00019 1.95380 A7 1.78975 -0.00003 -0.00116 0.00122 0.00005 1.78981 A8 1.79052 0.00022 -0.00172 0.00194 0.00022 1.79074 A9 1.87171 0.00018 -0.00159 0.00170 0.00011 1.87182 A10 1.89678 -0.00005 -0.00090 0.00095 0.00005 1.89683 A11 1.92916 -0.00004 0.00046 -0.00046 -0.00001 1.92916 A12 1.92141 -0.00015 0.00133 -0.00138 -0.00005 1.92135 A13 1.91178 -0.00007 0.00065 -0.00067 -0.00002 1.91176 A14 1.93203 0.00013 0.00001 -0.00008 -0.00007 1.93196 A15 1.93831 0.00006 -0.00077 0.00064 -0.00013 1.93819 A16 1.94774 -0.00008 -0.00020 0.00005 -0.00014 1.94760 A17 1.85390 -0.00001 0.00041 -0.00022 0.00019 1.85410 A18 1.92286 0.00003 -0.00051 0.00056 0.00005 1.92292 A19 1.91444 -0.00001 0.00063 -0.00054 0.00009 1.91453 A20 1.88444 0.00001 0.00054 -0.00059 -0.00005 1.88439 A21 1.92908 -0.00010 -0.00038 0.00047 0.00009 1.92917 A22 1.90217 -0.00001 0.00003 -0.00000 0.00003 1.90220 A23 1.88102 0.00010 -0.00001 0.00009 0.00008 1.88110 A24 1.88879 0.00002 -0.00025 0.00013 -0.00013 1.88866 A25 1.95481 -0.00002 0.00038 -0.00052 -0.00014 1.95467 A26 1.90744 -0.00001 0.00024 -0.00017 0.00007 1.90751 A27 2.13863 0.00002 -0.00014 0.00027 0.00013 2.13876 A28 2.11087 -0.00004 0.00014 -0.00031 -0.00017 2.11070 A29 2.03369 0.00002 -0.00000 0.00004 0.00003 2.03373 A30 1.91557 -0.00007 -0.00010 -0.00020 -0.00030 1.91527 A31 1.93013 0.00002 -0.00023 0.00026 0.00003 1.93016 A32 1.92221 0.00001 0.00014 -0.00006 0.00008 1.92229 A33 1.90168 0.00003 -0.00002 0.00014 0.00012 1.90180 A34 1.89844 0.00002 0.00003 -0.00001 0.00002 1.89846 A35 1.89530 -0.00001 0.00018 -0.00013 0.00006 1.89536 A36 1.98707 -0.00007 0.00042 -0.00049 -0.00007 1.98700 A37 2.11731 0.00009 -0.00020 0.00031 0.00011 2.11742 A38 2.17878 -0.00002 -0.00023 0.00019 -0.00004 2.17875 A39 2.07492 -0.00002 0.00009 -0.00002 0.00006 2.07498 A40 2.04813 0.00003 -0.00008 0.00010 0.00001 2.04814 A41 2.16011 -0.00001 -0.00000 -0.00007 -0.00008 2.16004 A42 2.12904 0.00001 -0.00004 0.00005 0.00000 2.12904 A43 2.05927 -0.00010 0.00015 -0.00037 -0.00022 2.05905 A44 2.09485 0.00009 -0.00011 0.00033 0.00022 2.09507 A45 2.00024 -0.00003 0.00001 -0.00007 -0.00006 2.00018 A46 2.07404 -0.00005 -0.00030 0.00012 -0.00018 2.07386 A47 2.20889 0.00008 0.00029 -0.00005 0.00025 2.20914 A48 2.04382 0.00005 -0.00004 0.00014 0.00011 2.04393 A49 2.11388 -0.00000 0.00005 -0.00002 0.00003 2.11390 A50 2.12548 -0.00005 -0.00001 -0.00012 -0.00013 2.12535 A51 2.06725 0.00001 0.00007 -0.00001 0.00006 2.06731 A52 2.12251 0.00003 -0.00004 0.00013 0.00009 2.12259 A53 2.09343 -0.00005 -0.00003 -0.00011 -0.00015 2.09328 A54 1.92709 -0.00017 0.00105 -0.00116 -0.00011 1.92698 A55 2.14084 0.00009 -0.00001 0.00020 0.00018 2.14102 A56 2.21524 0.00008 -0.00104 0.00096 -0.00008 2.21517 A57 1.92405 -0.00004 0.00014 -0.00016 -0.00002 1.92403 A58 2.10834 0.00005 -0.00017 0.00026 0.00009 2.10843 A59 2.25079 -0.00001 0.00003 -0.00010 -0.00007 2.25073 A60 2.06734 0.00003 -0.00005 0.00009 0.00004 2.06738 A61 2.08339 0.00005 0.00003 0.00006 0.00009 2.08349 A62 2.13245 -0.00008 0.00002 -0.00014 -0.00013 2.13232 A63 2.12491 0.00004 0.00040 -0.00020 0.00020 2.12511 A64 2.08297 -0.00005 -0.00024 0.00007 -0.00017 2.08280 A65 2.07530 0.00001 -0.00015 0.00012 -0.00003 2.07527 A66 2.00495 -0.00010 0.00182 -0.00196 -0.00014 2.00481 A67 2.12288 0.00003 -0.00077 0.00084 0.00006 2.12294 A68 2.15534 0.00007 -0.00105 0.00112 0.00007 2.15541 A69 2.10833 0.00001 0.00014 -0.00011 0.00003 2.10836 A70 2.09880 0.00000 -0.00012 0.00008 -0.00005 2.09875 A71 2.07602 -0.00001 -0.00002 0.00003 0.00001 2.07604 A72 2.10833 -0.00006 -0.00003 -0.00007 -0.00010 2.10823 A73 2.07274 -0.00002 -0.00023 0.00006 -0.00018 2.07256 A74 2.10211 0.00008 0.00027 0.00001 0.00028 2.10239 A75 2.09056 0.00002 0.00011 -0.00000 0.00011 2.09067 A76 2.10054 0.00002 0.00019 -0.00007 0.00012 2.10066 A77 2.09208 -0.00004 -0.00030 0.00007 -0.00023 2.09185 A78 2.09047 0.00007 0.00029 -0.00007 0.00022 2.09069 A79 2.10104 -0.00001 -0.00000 0.00001 0.00001 2.10105 A80 2.09167 -0.00005 -0.00028 0.00006 -0.00023 2.09145 A81 2.09338 -0.00005 -0.00036 0.00013 -0.00023 2.09315 A82 2.09421 -0.00014 0.00010 -0.00012 -0.00002 2.09419 A83 2.09560 0.00019 0.00025 -0.00000 0.00025 2.09585 A84 3.13340 0.00068 0.00434 0.00269 0.00703 3.14044 A85 3.14255 -0.00006 -0.00066 0.00016 -0.00050 3.14205 D1 0.00471 0.00002 -0.00020 0.00040 0.00020 0.00491 D2 -3.13013 0.00001 0.00049 0.00005 0.00054 -3.12959 D3 -0.00461 -0.00001 -0.00030 0.00020 -0.00009 -0.00470 D4 3.13336 -0.00000 -0.00008 0.00006 -0.00003 3.13333 D5 -2.88092 0.00001 0.00230 -0.00207 0.00022 -2.88070 D6 -0.80429 -0.00010 0.00249 -0.00225 0.00024 -0.80405 D7 1.31922 0.00001 0.00221 -0.00202 0.00018 1.31941 D8 3.02271 0.00007 -0.00040 0.00076 0.00036 3.02308 D9 0.01447 0.00006 0.00056 -0.00018 0.00037 0.01485 D10 -1.01569 0.00002 0.00286 -0.00187 0.00098 -1.01470 D11 1.05793 -0.00001 0.00233 -0.00144 0.00090 1.05883 D12 3.12611 0.00003 0.00263 -0.00159 0.00104 3.12715 D13 1.96169 0.00001 0.00167 -0.00072 0.00095 1.96264 D14 -2.24789 -0.00002 0.00115 -0.00028 0.00087 -2.24702 D15 -0.17970 0.00003 0.00144 -0.00043 0.00101 -0.17869 D16 -0.02101 -0.00006 -0.00053 0.00018 -0.00036 -0.02136 D17 3.12617 -0.00004 -0.00026 0.00014 -0.00012 3.12605 D18 -3.01165 -0.00004 0.00057 -0.00090 -0.00032 -3.01197 D19 0.13553 -0.00001 0.00084 -0.00094 -0.00009 0.13544 D20 -0.00337 -0.00002 0.00064 -0.00089 -0.00025 -0.00362 D21 3.13119 -0.00002 -0.00007 -0.00052 -0.00060 3.13060 D22 -0.00033 0.00001 -0.00089 0.00107 0.00018 -0.00015 D23 -3.13612 0.00001 -0.00080 0.00082 0.00002 -3.13611 D24 -0.00371 -0.00004 -0.00045 0.00016 -0.00028 -0.00399 D25 3.13193 -0.00002 -0.00017 0.00003 -0.00014 3.13178 D26 0.01729 0.00003 0.00022 -0.00005 0.00017 0.01746 D27 -3.13019 0.00001 -0.00007 -0.00001 -0.00007 -3.13026 D28 -0.00833 0.00000 0.00016 -0.00008 0.00008 -0.00825 D29 3.13934 -0.00002 -0.00013 0.00006 -0.00007 3.13928 D30 -0.91453 -0.00002 0.00100 -0.00013 0.00087 -0.91366 D31 1.23843 0.00002 -0.00036 0.00110 0.00074 1.23917 D32 -2.99513 -0.00002 0.00042 0.00030 0.00072 -2.99441 D33 -2.97522 0.00002 0.00227 -0.00150 0.00078 -2.97444 D34 -0.82226 0.00005 0.00091 -0.00026 0.00065 -0.82161 D35 1.22737 0.00001 0.00169 -0.00107 0.00063 1.22800 D36 1.17964 -0.00000 0.00099 -0.00007 0.00092 1.18056 D37 -2.95059 0.00003 -0.00038 0.00117 0.00079 -2.94980 D38 -0.90096 -0.00001 0.00040 0.00036 0.00076 -0.90019 D39 1.29117 -0.00010 -0.00112 -0.00195 -0.00307 1.28810 D40 -0.79055 -0.00005 -0.00078 -0.00230 -0.00308 -0.79364 D41 -2.89430 -0.00005 -0.00115 -0.00186 -0.00300 -2.89730 D42 -2.94686 -0.00000 -0.00281 -0.00013 -0.00295 -2.94980 D43 1.25460 0.00004 -0.00247 -0.00049 -0.00296 1.25165 D44 -0.84914 0.00005 -0.00284 -0.00004 -0.00287 -0.85201 D45 -0.83059 -0.00010 -0.00111 -0.00194 -0.00305 -0.83364 D46 -2.91231 -0.00005 -0.00076 -0.00230 -0.00306 -2.91538 D47 1.26713 -0.00005 -0.00113 -0.00185 -0.00298 1.26415 D48 -3.03421 0.00001 -0.00209 0.00180 -0.00030 -3.03451 D49 0.10750 0.00004 -0.00241 0.00220 -0.00020 0.10730 D50 1.19031 -0.00014 -0.00082 0.00041 -0.00041 1.18990 D51 -1.95116 -0.00011 -0.00113 0.00081 -0.00031 -1.95148 D52 -0.93164 0.00001 -0.00291 0.00263 -0.00028 -0.93192 D53 2.21008 0.00004 -0.00323 0.00304 -0.00019 2.20989 D54 1.12759 -0.00000 -0.00165 0.00155 -0.00010 1.12749 D55 -0.97102 -0.00001 -0.00142 0.00134 -0.00007 -0.97109 D56 -3.06597 -0.00002 -0.00159 0.00137 -0.00021 -3.06619 D57 -1.03956 0.00003 -0.00049 0.00063 0.00014 -1.03943 D58 -3.13817 0.00002 -0.00026 0.00042 0.00016 -3.13801 D59 1.05005 0.00001 -0.00043 0.00045 0.00002 1.05008 D60 -3.11165 0.00001 -0.00122 0.00134 0.00011 -3.11153 D61 1.07293 -0.00000 -0.00099 0.00113 0.00014 1.07307 D62 -1.02203 -0.00001 -0.00116 0.00116 0.00000 -1.02203 D63 1.86684 -0.00008 -0.00075 -0.00212 -0.00288 1.86397 D64 -1.26722 -0.00008 0.00001 -0.00252 -0.00251 -1.26973 D65 -2.25464 -0.00003 -0.00225 -0.00085 -0.00310 -2.25774 D66 0.89448 -0.00004 -0.00149 -0.00124 -0.00273 0.89174 D67 -0.16428 -0.00003 -0.00146 -0.00154 -0.00300 -0.16728 D68 2.98484 -0.00003 -0.00070 -0.00193 -0.00263 2.98221 D69 0.00647 -0.00002 -0.00056 0.00037 -0.00019 0.00628 D70 3.13919 0.00001 -0.00041 0.00044 0.00003 3.13922 D71 -3.13523 -0.00005 -0.00026 -0.00002 -0.00028 -3.13552 D72 -0.00252 -0.00001 -0.00011 0.00005 -0.00006 -0.00258 D73 -3.14097 -0.00001 0.00065 -0.00068 -0.00002 -3.14100 D74 0.00789 -0.00003 0.00135 -0.00141 -0.00006 0.00783 D75 0.00073 0.00001 0.00036 -0.00029 0.00007 0.00080 D76 -3.13359 -0.00001 0.00106 -0.00103 0.00003 -3.13356 D77 3.13529 0.00004 -0.00010 0.00031 0.00020 3.13549 D78 -0.00309 0.00003 -0.00004 0.00025 0.00021 -0.00288 D79 0.00245 0.00001 -0.00025 0.00024 -0.00001 0.00243 D80 -3.13594 -0.00000 -0.00020 0.00019 -0.00001 -3.13594 D81 0.00097 -0.00000 -0.00023 0.00024 0.00000 0.00097 D82 -3.14035 -0.00001 0.00010 -0.00025 -0.00015 -3.14050 D83 3.13515 0.00002 -0.00095 0.00098 0.00003 3.13519 D84 -0.00617 0.00001 -0.00062 0.00050 -0.00012 -0.00629 D85 0.00385 0.00000 0.00073 -0.00075 -0.00002 0.00383 D86 -3.13374 -0.00001 0.00049 -0.00059 -0.00010 -3.13384 D87 3.13912 0.00001 0.00063 -0.00047 0.00015 3.13927 D88 0.00153 -0.00001 0.00039 -0.00031 0.00008 0.00161 D89 -3.02158 -0.00004 -0.00049 -0.00080 -0.00128 -3.02286 D90 0.11952 -0.00003 -0.00102 -0.00013 -0.00115 0.11837 D91 0.12657 -0.00004 -0.00038 -0.00108 -0.00146 0.12511 D92 -3.01552 -0.00003 -0.00091 -0.00042 -0.00133 -3.01685 D93 -3.14157 0.00000 -0.00018 0.00021 0.00003 -3.14153 D94 -0.00056 0.00000 0.00039 -0.00031 0.00009 -0.00048 D95 -0.00321 0.00001 -0.00024 0.00027 0.00003 -0.00318 D96 3.13779 0.00001 0.00033 -0.00025 0.00008 3.13788 D97 3.13993 -0.00000 0.00042 -0.00045 -0.00003 3.13990 D98 -0.00107 -0.00001 -0.00016 0.00008 -0.00008 -0.00115 D99 -0.00193 0.00001 0.00009 0.00003 0.00012 -0.00180 D100 3.14026 0.00000 -0.00049 0.00055 0.00007 3.14033 D101 -3.13740 0.00001 -0.00048 0.00051 0.00003 -3.13738 D102 0.01335 0.00000 -0.00028 0.00027 -0.00002 0.01334 D103 0.00468 -0.00001 0.00005 -0.00016 -0.00011 0.00458 D104 -3.12775 -0.00001 0.00025 -0.00039 -0.00015 -3.12789 D105 3.13851 -0.00001 0.00043 -0.00048 -0.00005 3.13846 D106 -0.00106 -0.00000 0.00024 -0.00029 -0.00005 -0.00111 D107 -0.00356 0.00000 -0.00009 0.00017 0.00008 -0.00348 D108 3.14005 0.00001 -0.00028 0.00035 0.00008 3.14013 D109 -0.00278 0.00000 -0.00001 0.00007 0.00006 -0.00272 D110 -3.13965 -0.00000 0.00013 -0.00013 -0.00000 -3.13965 D111 3.12977 0.00001 -0.00020 0.00030 0.00010 3.12987 D112 -0.00710 0.00000 -0.00006 0.00010 0.00004 -0.00706 D113 0.00056 -0.00000 0.00008 -0.00009 -0.00001 0.00055 D114 -3.13992 0.00000 -0.00011 0.00009 -0.00002 -3.13994 D115 3.14010 -0.00000 0.00028 -0.00028 -0.00001 3.14009 D116 -0.00038 -0.00000 0.00008 -0.00010 -0.00001 -0.00040 D117 -0.00030 0.00000 0.00001 0.00001 0.00002 -0.00029 D118 -3.13977 -0.00000 0.00022 -0.00023 -0.00001 -3.13978 D119 3.13659 0.00001 -0.00013 0.00021 0.00007 3.13667 D120 -0.00287 0.00000 0.00008 -0.00003 0.00005 -0.00283 D121 0.00140 -0.00000 -0.00004 0.00000 -0.00004 0.00136 D122 3.14087 -0.00000 -0.00026 0.00024 -0.00001 3.14085 D123 -3.14129 -0.00000 0.00015 -0.00018 -0.00003 -3.14133 D124 -0.00183 -0.00000 -0.00006 0.00006 -0.00001 -0.00183 Item Value Threshold Converged? Maximum Force 0.000683 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.014730 0.000006 NO RMS Displacement 0.003068 0.000004 NO Predicted change in Energy=-5.226093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741565 -1.600591 2.602575 2 9 0 -3.552195 -0.918643 1.744323 3 9 0 -6.931856 -0.943487 -1.483855 4 8 0 -0.781105 0.289471 -1.227464 5 7 0 -2.160313 1.987655 0.789072 6 7 0 1.557383 -1.050056 0.241789 7 7 0 -1.950167 2.719438 -0.325903 8 7 0 -3.768106 3.465942 0.774148 9 7 0 8.637680 0.830152 -1.731908 10 6 0 -1.499760 -0.196403 -0.121286 11 6 0 -0.868434 -1.558923 0.275659 12 6 0 -1.360302 0.810861 1.040044 13 6 0 -2.967925 -0.400726 -0.484594 14 6 0 -0.780882 -2.493626 -0.927307 15 6 0 0.487360 -1.380355 0.891757 16 6 0 -3.928462 -0.754873 0.455490 17 6 0 -3.410333 -0.237877 -1.794353 18 6 0 2.650544 -0.946807 1.069994 19 6 0 -5.262533 -0.943359 0.155502 20 6 0 -4.740335 -0.417492 -2.148905 21 6 0 -3.253010 2.436029 1.420379 22 6 0 2.393199 -1.208429 2.388393 23 6 0 -5.643156 -0.767345 -1.162643 24 6 0 3.944205 -0.572457 0.489809 25 6 0 -2.939341 3.593228 -0.286239 26 6 0 5.121231 -0.585197 1.245309 27 6 0 4.007920 -0.192289 -0.854306 28 6 0 6.328613 -0.223953 0.679817 29 6 0 5.210715 0.169902 -1.430954 30 6 0 6.379726 0.156730 -0.665073 31 6 0 7.625208 0.528645 -1.254299 32 1 0 -1.526450 -1.991536 1.030099 33 1 0 -0.314191 1.102790 1.113423 34 1 0 -1.681713 0.387175 1.986575 35 1 0 -0.101377 -2.077605 -1.666733 36 1 0 -1.761351 -2.625191 -1.382160 37 1 0 -0.408025 -3.468438 -0.618132 38 1 0 -1.010478 1.228802 -1.322648 39 1 0 -2.682225 0.029817 -2.545266 40 1 0 -5.973374 -1.213208 0.920855 41 1 0 -5.076761 -0.290599 -3.166806 42 1 0 -3.622302 1.992375 2.329792 43 1 0 3.068257 -1.189166 3.226385 44 1 0 -3.058243 4.346787 -1.046452 45 1 0 5.099092 -0.887559 2.282687 46 1 0 3.097933 -0.184669 -1.435595 47 1 0 7.233626 -0.238094 1.269451 48 1 0 5.252049 0.463970 -2.469666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431481 0.000000 3 F 8.718491 4.673741 0.000000 4 O 4.534320 4.239103 6.278348 0.000000 5 N 4.958347 3.361013 6.043626 2.975309 0.000000 6 N 2.557725 5.327538 8.663508 3.069456 4.832026 7 N 5.872313 4.481959 6.290874 2.843282 1.350124 8 N 7.024959 4.495825 5.878007 4.797769 2.184159 9 N 9.329785 12.795918 15.672198 9.447768 11.148624 10 C 3.796670 2.866115 5.649991 1.405762 2.456663 11 C 2.829907 3.125621 6.343480 2.384022 3.809300 12 C 3.560120 2.879511 6.363176 2.397688 1.444940 13 C 4.972988 2.361711 4.123816 2.410479 2.824682 14 C 3.946571 4.159129 6.367665 2.799236 4.993063 15 C 1.743566 4.154281 7.802510 2.981346 4.285349 16 C 5.209067 1.352586 3.580085 3.718715 3.280105 17 C 6.199050 3.606355 3.604916 2.740857 3.631753 18 C 2.533858 6.239349 9.916881 4.310790 5.642192 19 C 6.516849 2.334571 2.339685 4.849295 4.314629 20 C 7.350341 4.101226 2.349835 4.126058 4.590529 21 C 5.800735 3.383530 5.778375 4.210593 1.339243 22 C 1.711011 5.987195 10.100551 5.039279 5.788545 23 C 7.458943 3.584056 1.339758 4.976002 4.850712 24 C 3.972120 7.608525 11.059914 5.101030 6.626377 25 C 6.990713 4.985554 6.160864 4.056931 2.083516 26 C 4.696240 8.694166 12.363398 6.458887 7.736188 27 C 4.960082 8.027191 10.983593 4.827640 6.745365 28 C 6.066896 9.962235 13.455082 7.378985 8.772970 29 C 6.275134 9.383811 12.193624 5.996467 7.909792 30 C 6.749411 10.276413 13.382043 7.184108 8.854326 31 C 8.172739 11.662792 14.633113 8.409758 10.102500 32 H 2.787367 2.401011 6.052832 3.294711 4.036563 33 H 3.261972 3.868966 7.397743 2.521755 2.072766 34 H 3.194205 2.294025 6.432616 3.339264 2.055385 35 H 4.377795 4.988651 6.926406 2.501607 5.176538 36 H 4.815860 3.986768 5.438069 3.078972 5.113880 37 H 3.896584 4.687052 7.048774 3.825226 5.900821 38 H 5.146115 4.525279 6.309322 0.971604 2.521377 39 H 6.393813 4.478504 4.487013 2.327720 3.901709 40 H 6.933157 2.574292 2.602704 5.816611 4.980193 41 H 8.297877 5.180534 2.588428 4.748704 5.417110 42 H 5.659255 2.970137 5.840919 4.860694 2.123971 43 H 2.443748 6.789703 11.056626 6.069656 6.585638 44 H 7.945140 5.979729 6.571393 4.656171 3.121046 45 H 4.427050 8.668077 12.606890 6.948617 7.949636 46 H 4.885091 7.407752 10.058568 3.913447 6.108788 47 H 6.766127 10.817698 14.447808 8.411232 9.665962 48 H 7.094682 9.858197 12.304483 6.162181 8.239182 6 7 8 9 10 6 N 0.000000 7 N 5.180180 0.000000 8 N 7.002748 2.252173 0.000000 9 N 7.586915 10.846601 12.927924 0.000000 10 C 3.194787 2.957509 4.399996 10.315794 0.000000 11 C 2.478846 4.453806 5.822874 10.005209 1.553254 12 C 3.551494 2.420003 3.594117 10.375150 1.543605 13 C 4.629003 3.285793 4.144375 11.737160 1.526188 14 C 2.986328 5.376332 6.880037 10.020189 2.538443 15 C 1.294799 4.922655 6.450537 8.842945 2.525202 16 C 5.497936 4.073704 4.235864 12.853208 2.557959 17 C 5.429890 3.610283 4.521447 12.095421 2.539914 18 C 1.375349 6.046190 7.794802 6.845001 4.382610 19 C 6.821296 4.961814 4.696592 14.139434 3.846170 20 C 6.765855 4.576975 4.956867 13.442537 3.829027 21 C 6.056545 2.197093 1.320477 12.405816 3.518567 22 C 2.309022 6.454484 7.900456 7.754111 4.741077 23 C 7.341669 5.147422 5.018734 14.381180 4.310236 24 C 2.446740 6.800410 8.710296 5.378852 5.491048 25 C 6.485323 1.320434 1.351841 11.989661 4.057204 26 C 3.731510 7.962034 9.780288 4.820005 6.771725 27 C 2.818213 6.652531 8.746490 4.821851 5.556246 28 C 4.861991 8.843823 10.750253 3.501335 7.869304 29 C 4.199191 7.681113 9.815578 3.502941 6.846889 30 C 5.053091 8.721790 10.770363 2.586502 7.906118 31 C 6.445858 9.866575 11.939427 1.159360 9.223582 32 H 3.319314 4.920523 5.905472 10.904135 2.132816 33 H 2.982831 2.713232 4.198705 9.397139 2.148949 34 H 3.949892 3.295310 3.911754 10.977851 2.194709 35 H 2.729432 5.312953 7.080517 9.210343 2.807633 36 H 4.016497 5.451274 6.765991 10.963647 2.749044 37 H 3.232779 6.383839 7.830340 10.076863 3.484961 38 H 3.772872 2.024478 4.123816 9.665059 1.927142 39 H 5.187299 3.563081 4.899450 11.377273 2.706489 40 H 7.563071 5.762491 5.174860 14.989842 4.704591 41 H 7.497143 5.187162 5.599581 13.834772 4.698830 42 H 6.359661 3.221392 2.147716 12.967472 3.911997 43 H 3.348120 7.285637 8.626665 7.725335 5.749718 44 H 7.217304 2.096494 2.143450 12.232383 4.891357 45 H 4.090889 8.337099 9.992790 5.620420 7.057026 46 H 2.436351 5.928623 8.084084 5.639722 4.781874 47 H 5.825385 9.779274 11.619093 3.481475 8.843524 48 H 4.826471 7.845685 10.044768 3.484376 7.178991 11 12 13 14 15 11 C 0.000000 12 C 2.538128 0.000000 13 C 2.515406 2.525255 0.000000 14 C 1.525930 3.889194 3.059311 0.000000 15 C 1.499881 2.870065 3.846169 2.481291 0.000000 16 C 3.169008 3.064094 1.389895 3.852617 4.481188 17 C 3.534311 3.651887 1.392018 3.571300 4.869543 18 C 3.659079 4.379175 5.855095 4.261049 2.213390 19 C 4.438634 4.368880 2.443235 4.864258 5.813288 20 C 4.708821 4.806544 2.431388 4.634642 6.123849 21 C 4.791266 2.523523 3.428903 5.993709 5.369786 22 C 3.901889 4.470385 6.135804 4.766590 2.429341 23 C 5.049087 5.068076 2.784065 5.164992 6.494580 24 C 4.917364 5.509457 6.982585 5.293916 3.572679 25 C 5.581133 3.463229 3.998978 6.489970 6.153575 26 C 6.145279 6.633354 8.274119 6.572465 4.714874 27 C 5.188770 5.780371 6.988744 5.313577 4.105433 28 C 7.330959 7.766596 9.370844 7.634080 5.958390 29 C 6.546557 7.049463 8.252961 6.576266 5.487109 30 C 7.507613 7.952569 9.365997 7.639859 6.285405 31 C 8.879227 9.278096 10.661644 8.938870 7.694070 32 H 1.090560 2.807335 2.627322 2.153928 2.109055 33 H 2.844951 1.088557 3.443330 4.161320 2.618707 34 H 2.715871 1.085695 2.895135 4.195381 3.004608 35 H 2.151812 4.153886 3.525121 1.086992 2.716365 36 H 2.163929 4.223075 2.685087 1.088816 3.431765 37 H 2.158028 4.687086 3.997721 1.088517 2.727924 38 H 3.216546 2.424740 2.681286 3.750397 3.735614 39 H 3.711004 3.900251 2.124468 3.549741 4.883440 40 H 5.157151 5.038997 3.415865 5.658370 6.462962 41 H 5.582941 5.720391 3.413734 5.321961 6.972729 42 H 4.941151 2.859383 3.751788 6.229492 5.507503 43 H 4.933664 5.328445 7.129411 5.811251 3.485408 44 H 6.435888 4.442887 4.781498 7.210535 7.009145 45 H 6.331686 6.793568 8.542342 6.888947 4.842066 46 H 4.533103 5.195741 6.143754 4.542559 3.696122 47 H 8.268953 8.660747 10.352525 8.610779 6.852701 48 H 7.006370 7.494104 8.500364 6.893657 6.115796 16 17 18 19 20 16 C 0.000000 17 C 2.365911 0.000000 18 C 6.610429 6.741015 0.000000 19 C 1.380313 2.780339 7.965745 0.000000 20 C 2.748788 1.388119 8.078773 2.420643 0.000000 21 C 3.401339 4.184379 6.813097 4.130177 4.805674 22 C 6.626102 7.219301 1.368520 7.979116 8.491169 23 C 2.357686 2.380104 8.590828 1.383242 1.382098 24 C 7.874855 7.708344 1.466394 9.220269 9.077888 25 C 4.520454 4.144105 7.327898 5.115953 4.774828 26 C 9.085679 9.063540 2.503157 10.446939 10.430690 27 C 8.063388 7.477716 2.472792 9.355486 8.846393 28 C 10.273256 10.048322 3.768680 11.625279 11.426317 29 C 9.377550 8.638334 3.749168 10.651062 9.994193 30 C 10.408911 9.862871 4.258527 11.722872 11.233309 31 C 11.749813 11.075305 5.685648 13.047920 12.433912 32 H 2.762096 3.821238 4.305848 3.977677 4.786725 33 H 4.116643 4.454059 3.604495 5.439709 5.704804 34 H 2.948963 4.204073 4.624724 4.236204 5.206232 35 H 4.571655 3.788149 4.042456 5.589686 4.950596 36 H 3.401679 2.930582 5.319290 4.177468 3.786315 37 H 4.572699 4.564413 4.308508 5.526371 5.515473 38 H 3.951123 2.851834 4.884781 4.998318 4.159906 39 H 3.342662 1.079663 6.516312 3.859950 2.143130 40 H 2.146695 3.859119 8.629320 1.078832 3.402495 41 H 3.828207 2.159489 8.836986 3.390919 1.079540 42 H 3.339778 4.693349 7.040915 4.004551 5.207320 43 H 7.537941 8.251356 2.209806 8.882163 9.511221 44 H 5.388882 4.658591 8.067944 5.855701 5.171382 45 H 9.211568 9.458046 2.733043 10.577869 10.801587 46 H 7.298737 6.518363 2.656876 8.544273 7.874101 47 H 11.203652 11.076134 4.641843 12.565520 12.453638 48 H 9.712050 8.716966 4.613819 10.928336 10.036315 21 22 23 24 25 21 C 0.000000 22 C 6.789610 0.000000 23 C 4.758824 8.797011 0.000000 24 C 7.856007 2.532726 9.730677 0.000000 25 C 2.085675 7.658038 5.205122 8.083216 0.000000 26 C 8.904289 3.022784 11.031928 1.398690 9.207480 27 C 8.050053 3.762308 9.673109 1.398297 7.932041 28 C 9.971531 4.401807 12.124899 2.417221 10.069712 29 C 9.214123 4.942227 10.897566 2.417535 8.913638 30 C 10.116022 5.203817 12.068603 2.792352 9.939720 31 C 11.363435 6.607614 13.331822 4.219494 11.042577 32 H 4.768297 4.221595 4.822243 5.677479 5.909196 33 H 3.241667 3.781169 6.088986 4.618363 3.879787 34 H 2.643361 4.394578 5.190715 5.900182 4.126268 35 H 6.311572 4.839672 5.716835 4.825234 6.489850 36 H 5.974547 5.786585 4.309082 6.345971 6.423195 37 H 6.863833 4.689743 5.915994 5.343795 7.508984 38 H 3.743066 5.594366 5.046970 5.574802 3.222602 39 H 4.673542 7.185692 3.363663 7.313275 4.226962 40 H 4.578956 8.494306 2.156107 9.947599 5.810702 41 H 5.639400 9.354301 2.136530 9.737973 5.286809 42 H 1.077144 6.814311 4.888456 8.198532 3.142098 43 H 7.507470 1.076246 9.763719 2.938786 8.443994 44 H 3.126369 8.507456 5.731459 8.694443 1.076992 45 H 9.030361 2.726901 11.281872 2.155798 9.554749 46 H 7.440371 4.020897 8.764739 2.138630 7.214028 47 H 10.823274 5.061949 13.115133 3.397048 10.981277 48 H 9.558112 5.879684 11.042190 3.397519 9.036508 26 27 28 29 30 26 C 0.000000 27 C 2.408780 0.000000 28 C 1.381321 2.782113 0.000000 29 C 2.782187 1.382180 2.420779 0.000000 30 C 2.404958 2.404805 1.398664 1.397617 0.000000 31 C 3.709256 3.710056 2.447115 2.447383 1.427142 32 H 6.798219 6.116987 8.059098 7.491195 8.366378 33 H 5.693022 4.922380 6.787864 6.153756 6.990465 34 H 6.911948 6.385789 8.139189 7.696250 8.489472 35 H 6.163028 4.593558 7.091340 5.772799 6.928223 36 H 7.644285 6.283480 8.687071 7.511633 8.633100 37 H 6.508316 5.503590 7.589048 6.743029 7.695298 38 H 6.890780 5.236713 7.744844 6.311596 7.496456 39 H 8.697162 6.904108 9.573962 7.972441 9.255819 40 H 11.117101 10.189195 12.344051 11.512074 12.529604 41 H 11.115421 9.374900 12.036756 10.443056 11.734985 42 H 9.179834 8.551698 10.327402 9.771735 10.600914 43 H 2.916187 4.304506 4.248125 5.303584 5.284005 44 H 9.822445 8.400642 10.582283 9.271994 10.333309 45 H 1.080772 3.393344 2.126332 3.862876 3.379327 46 H 3.382514 1.079829 3.861839 2.142333 3.388277 47 H 2.140859 3.862334 1.080240 3.398649 2.151142 48 H 3.862500 2.141944 3.398746 1.080328 2.150025 31 32 33 34 35 31 C 0.000000 32 H 9.763332 0.000000 33 H 8.304806 3.324360 0.000000 34 H 9.856067 2.568505 1.773306 0.000000 35 H 8.164727 3.051417 4.229595 4.681801 0.000000 36 H 9.903056 2.505133 4.713814 4.519852 1.770973 37 H 8.995234 2.479674 4.889091 4.824161 1.768619 38 H 8.664293 4.021470 2.536757 3.479920 3.446329 39 H 10.399933 4.266723 4.488303 4.654709 3.445841 40 H 13.881167 4.515845 6.117784 4.702695 6.474808 41 H 12.871242 5.754295 6.553165 6.208306 5.495276 42 H 11.895155 4.685440 3.635178 2.541723 6.703273 43 H 6.617644 5.155464 4.599850 5.155986 5.897331 44 H 11.347138 6.843449 4.766382 5.174226 7.099339 45 H 4.571343 6.832682 5.884921 6.905935 6.637696 46 H 4.586710 5.543405 4.449453 5.906205 3.724543 47 H 2.666559 8.937046 7.667585 8.965963 8.112167 48 H 2.667056 8.014108 6.650537 8.242635 5.980258 36 37 38 39 40 36 H 0.000000 37 H 1.768133 0.000000 38 H 3.926908 4.787834 0.000000 39 H 3.041364 4.596044 2.393135 0.000000 40 H 5.003870 6.199004 5.968840 4.938701 0.000000 41 H 4.430263 6.196087 4.716371 2.494551 4.285334 42 H 6.209963 6.988728 4.554666 5.338687 4.217630 43 H 6.828321 5.662149 6.570871 8.238077 9.330977 44 H 7.099514 8.263465 3.740516 4.585201 6.578893 45 H 7.969701 6.738251 7.402990 9.203238 11.160651 46 H 5.437981 4.872692 4.346228 5.889618 9.428645 47 H 9.676719 8.508404 8.765616 10.627697 13.247536 48 H 7.740373 7.136418 6.412478 7.946503 11.845619 41 42 43 44 45 41 H 0.000000 42 H 6.126990 0.000000 43 H 10.393346 7.462551 0.000000 44 H 5.484129 4.154568 9.297199 0.000000 45 H 11.558604 9.184713 2.259607 10.248105 0.000000 46 H 8.356670 8.004950 4.769062 7.654020 4.280690 47 H 13.085441 11.133306 4.699408 11.502483 2.450447 48 H 10.379774 10.204163 6.320349 9.282390 4.943166 46 47 48 46 H 0.000000 47 H 4.942073 0.000000 48 H 2.475935 4.289585 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893226 0.0624481 0.0604392 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.0701600634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.0303292481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000168 -0.000224 -0.000049 Rot= 1.000000 0.000061 -0.000036 0.000004 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3652 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 2602 2155. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519146 A.U. after 8 cycles NFock= 8 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 -0.000025687 -0.000012431 0.000140762 2 9 0.000043799 -0.000072250 0.000064561 3 9 0.000211764 0.000029097 0.000056920 4 8 -0.000034967 0.000055957 0.000053416 5 7 0.000112350 -0.000164870 -0.000054133 6 7 -0.000170951 -0.000112602 0.000155851 7 7 -0.000051317 -0.000041243 -0.000048574 8 7 0.000219529 -0.000199908 0.000073188 9 7 -0.000058314 0.000011026 -0.000005651 10 6 0.000085798 0.000256105 -0.000176620 11 6 0.000039098 -0.000056553 0.000059789 12 6 0.000000234 0.000105374 0.000032222 13 6 -0.000100771 -0.000011046 0.000186334 14 6 -0.000035711 -0.000058109 -0.000133508 15 6 0.000074633 0.000127526 -0.000211565 16 6 -0.000053416 0.000036925 -0.000121720 17 6 -0.000104258 -0.000051671 -0.000150545 18 6 0.000007250 0.000003283 0.000066026 19 6 0.000168014 0.000019098 0.000075817 20 6 0.000112586 -0.000008486 0.000041976 21 6 -0.000256623 0.000122860 0.000112718 22 6 0.000048336 0.000017630 -0.000053257 23 6 -0.000349244 -0.000038847 -0.000161635 24 6 0.000087791 -0.000047631 0.000089296 25 6 0.000010721 0.000102851 -0.000048828 26 6 0.000048200 0.000039514 -0.000017522 27 6 0.000042184 0.000054372 -0.000249490 28 6 -0.000092454 -0.000049021 0.000102811 29 6 -0.000084614 -0.000037868 0.000107058 30 6 0.000009493 0.000061782 -0.000155828 31 6 0.000048787 -0.000027698 0.000061548 32 1 -0.000063577 -0.000047307 0.000047701 33 1 0.000016075 0.000016022 0.000027381 34 1 0.000009027 -0.000027359 -0.000064412 35 1 0.000002399 0.000000729 0.000037870 36 1 0.000030285 -0.000005340 0.000016259 37 1 -0.000007802 0.000014677 -0.000006533 38 1 -0.000005548 -0.000018139 -0.000000084 39 1 0.000031680 0.000032753 0.000056108 40 1 -0.000022203 -0.000000908 -0.000001089 41 1 -0.000032884 0.000006598 -0.000013828 42 1 -0.000004652 -0.000039214 -0.000008128 43 1 0.000032375 -0.000013761 -0.000001977 44 1 0.000011675 -0.000004429 -0.000008375 45 1 0.000002317 0.000008407 0.000021157 46 1 0.000023861 0.000004429 0.000030912 47 1 0.000019862 0.000003626 0.000010231 48 1 0.000004868 0.000016047 -0.000034607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349244 RMS 0.000088502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221208 RMS 0.000047246 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= -4.95D-06 DEPred=-5.23D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 7.9181D-01 4.2484D-02 Trust test= 9.47D-01 RLast= 1.42D-02 DXMaxT set to 4.71D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00191 0.00274 0.00328 0.00427 0.00663 Eigenvalues --- 0.01043 0.01185 0.01316 0.01485 0.01649 Eigenvalues --- 0.01726 0.01741 0.01782 0.01843 0.02020 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02208 Eigenvalues --- 0.02223 0.02224 0.02228 0.02240 0.02257 Eigenvalues --- 0.02261 0.02284 0.02287 0.02313 0.02316 Eigenvalues --- 0.02330 0.02350 0.02387 0.02430 0.02522 Eigenvalues --- 0.02584 0.02603 0.03960 0.04269 0.04831 Eigenvalues --- 0.05437 0.05561 0.05673 0.05756 0.05925 Eigenvalues --- 0.06430 0.07311 0.07772 0.09196 0.12665 Eigenvalues --- 0.15084 0.15921 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16123 0.16156 0.16792 Eigenvalues --- 0.17362 0.17667 0.18609 0.22005 0.22369 Eigenvalues --- 0.22396 0.22618 0.23312 0.23649 0.23921 Eigenvalues --- 0.24271 0.24388 0.24647 0.24789 0.24945 Eigenvalues --- 0.24988 0.25000 0.25000 0.25417 0.26217 Eigenvalues --- 0.26742 0.27263 0.28817 0.29869 0.30010 Eigenvalues --- 0.30154 0.31092 0.32646 0.33363 0.34573 Eigenvalues --- 0.34939 0.34972 0.35040 0.35206 0.35488 Eigenvalues --- 0.35817 0.35928 0.35938 0.36008 0.36035 Eigenvalues --- 0.36072 0.36147 0.36276 0.36339 0.36435 Eigenvalues --- 0.36521 0.39347 0.41441 0.42158 0.42883 Eigenvalues --- 0.43459 0.43830 0.45180 0.46052 0.46608 Eigenvalues --- 0.47310 0.47802 0.47880 0.48003 0.48271 Eigenvalues --- 0.48400 0.48815 0.49277 0.51083 0.52468 Eigenvalues --- 0.53144 0.53476 0.56021 0.56576 0.59896 Eigenvalues --- 0.61669 0.65924 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.22541438D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17387 -0.00158 0.43114 -0.52758 -0.16427 RFO-DIIS coefs: 0.08842 Iteration 1 RMS(Cart)= 0.01001387 RMS(Int)= 0.00002056 Iteration 2 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29486 0.00015 -0.00057 0.00061 0.00004 3.29490 R2 3.23334 0.00008 -0.00005 0.00032 0.00027 3.23361 R3 2.55602 0.00008 -0.00018 0.00021 0.00003 2.55605 R4 2.53178 -0.00022 0.00026 -0.00045 -0.00019 2.53158 R5 2.65651 -0.00005 -0.00043 0.00037 -0.00007 2.65644 R6 1.83606 -0.00002 0.00011 -0.00002 0.00009 1.83615 R7 2.55137 0.00004 -0.00047 0.00058 0.00011 2.55147 R8 2.73054 -0.00020 0.00064 -0.00060 0.00004 2.73058 R9 2.53080 0.00011 0.00009 -0.00004 0.00006 2.53086 R10 2.44681 -0.00019 0.00010 -0.00029 -0.00019 2.44662 R11 2.59903 0.00003 -0.00046 0.00030 -0.00016 2.59887 R12 2.49526 -0.00004 0.00020 -0.00021 -0.00001 2.49525 R13 2.49534 -0.00016 -0.00029 0.00012 -0.00018 2.49516 R14 2.55461 0.00003 -0.00042 0.00024 -0.00018 2.55442 R15 2.19087 -0.00005 -0.00009 -0.00001 -0.00009 2.19078 R16 2.93523 0.00013 -0.00109 0.00121 0.00012 2.93535 R17 2.91699 -0.00008 0.00011 -0.00007 0.00004 2.91703 R18 2.88408 0.00009 -0.00028 0.00030 0.00002 2.88409 R19 2.88359 0.00009 -0.00044 0.00054 0.00010 2.88369 R20 2.83436 0.00005 -0.00032 0.00037 0.00005 2.83441 R21 2.06086 0.00009 -0.00011 0.00024 0.00013 2.06099 R22 2.05708 0.00002 0.00001 0.00006 0.00007 2.05715 R23 2.05167 -0.00005 0.00029 -0.00025 0.00004 2.05171 R24 2.62652 -0.00007 0.00036 -0.00027 0.00009 2.62661 R25 2.63053 0.00009 -0.00058 0.00034 -0.00024 2.63030 R26 2.05412 -0.00003 0.00000 -0.00014 -0.00014 2.05398 R27 2.05756 -0.00003 0.00013 -0.00010 0.00003 2.05760 R28 2.05700 -0.00002 0.00008 -0.00007 0.00001 2.05701 R29 2.60841 -0.00006 0.00011 -0.00014 -0.00002 2.60839 R30 2.62317 -0.00003 0.00021 -0.00013 0.00008 2.62325 R31 2.04027 -0.00001 0.00007 -0.00003 0.00004 2.04031 R32 2.58613 -0.00005 0.00021 -0.00019 0.00002 2.58615 R33 2.77108 0.00006 -0.00019 0.00027 0.00009 2.77117 R34 2.61395 0.00011 -0.00025 0.00032 0.00007 2.61402 R35 2.03870 0.00001 -0.00009 0.00007 -0.00002 2.03868 R36 2.61179 0.00002 -0.00028 0.00016 -0.00012 2.61167 R37 2.04004 0.00002 -0.00013 0.00012 -0.00001 2.04003 R38 2.03551 0.00001 -0.00003 0.00009 0.00006 2.03557 R39 2.03381 0.00002 -0.00015 0.00013 -0.00003 2.03378 R40 2.64314 -0.00001 -0.00013 0.00003 -0.00009 2.64305 R41 2.64240 0.00016 -0.00074 0.00066 -0.00008 2.64232 R42 2.03522 0.00001 -0.00012 0.00015 0.00003 2.03525 R43 2.61032 -0.00008 0.00017 -0.00025 -0.00008 2.61024 R44 2.04236 0.00002 0.00006 0.00004 0.00010 2.04247 R45 2.61194 -0.00010 0.00037 -0.00035 0.00002 2.61196 R46 2.04058 -0.00004 0.00021 -0.00018 0.00002 2.04060 R47 2.64309 0.00010 -0.00046 0.00040 -0.00006 2.64303 R48 2.04136 0.00002 -0.00004 0.00008 0.00004 2.04140 R49 2.64111 -0.00000 -0.00019 0.00006 -0.00013 2.64098 R50 2.04152 0.00004 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-3.14003 D115 3.14009 -0.00000 0.00040 -0.00038 0.00002 3.14011 D116 -0.00040 -0.00000 0.00014 -0.00015 -0.00002 -0.00041 D117 -0.00029 0.00000 0.00005 0.00002 0.00007 -0.00022 D118 -3.13978 -0.00000 0.00029 -0.00028 0.00002 -3.13976 D119 3.13667 0.00000 -0.00005 0.00028 0.00023 3.13690 D120 -0.00283 0.00000 0.00019 -0.00001 0.00018 -0.00265 D121 0.00136 -0.00000 -0.00012 0.00000 -0.00011 0.00125 D122 3.14085 0.00000 -0.00036 0.00030 -0.00006 3.14080 D123 -3.14133 -0.00000 0.00014 -0.00022 -0.00008 -3.14141 D124 -0.00183 0.00000 -0.00010 0.00007 -0.00003 -0.00186 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.053999 0.000006 NO RMS Displacement 0.010012 0.000004 NO Predicted change in Energy=-2.501960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741237 -1.585758 2.605054 2 9 0 -3.553069 -0.933848 1.739836 3 9 0 -6.928503 -0.947435 -1.492794 4 8 0 -0.780748 0.296835 -1.222471 5 7 0 -2.168022 1.987548 0.794942 6 7 0 1.559759 -1.049362 0.242139 7 7 0 -1.958880 2.721023 -0.319178 8 7 0 -3.777691 3.463484 0.781458 9 7 0 8.642158 0.811023 -1.740910 10 6 0 -1.500379 -0.193132 -0.118782 11 6 0 -0.866616 -1.555142 0.276282 12 6 0 -1.365983 0.811930 1.045077 13 6 0 -2.967465 -0.399858 -0.485109 14 6 0 -0.777369 -2.487579 -0.928383 15 6 0 0.488813 -1.374938 0.892766 16 6 0 -3.928175 -0.762458 0.451639 17 6 0 -3.408535 -0.230451 -1.794354 18 6 0 2.652200 -0.941955 1.070625 19 6 0 -5.261276 -0.952842 0.148611 20 6 0 -4.737614 -0.411546 -2.151780 21 6 0 -3.261582 2.433481 1.426546 22 6 0 2.393469 -1.195833 2.390278 23 6 0 -5.640784 -0.769752 -1.168932 24 6 0 3.946687 -0.572541 0.489006 25 6 0 -2.949114 3.593560 -0.278613 26 6 0 5.122531 -0.577026 1.246346 27 6 0 4.012286 -0.205509 -0.858623 28 6 0 6.330569 -0.220851 0.679141 29 6 0 5.215868 0.151538 -1.436860 30 6 0 6.383783 0.146508 -0.669337 31 6 0 7.630088 0.513136 -1.260308 32 1 0 -1.523728 -1.990524 1.030015 33 1 0 -0.320661 1.105870 1.122133 34 1 0 -1.689321 0.385230 1.989619 35 1 0 -0.098605 -2.068799 -1.666826 36 1 0 -1.757625 -2.620097 -1.383461 37 1 0 -0.402628 -3.462250 -0.621032 38 1 0 -1.011740 1.235959 -1.316230 39 1 0 -2.679994 0.043694 -2.542544 40 1 0 -5.972412 -1.229514 0.911236 41 1 0 -5.073174 -0.279248 -3.169273 42 1 0 -3.630569 1.988741 2.335591 43 1 0 3.067837 -1.172443 3.228703 44 1 0 -3.068937 4.347945 -1.037884 45 1 0 5.098917 -0.868770 2.286785 46 1 0 3.103078 -0.204097 -1.441201 47 1 0 7.234751 -0.228522 1.270208 48 1 0 5.258766 0.435395 -2.478371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428843 0.000000 3 F 8.719215 4.673718 0.000000 4 O 4.528855 4.239765 6.278230 0.000000 5 N 4.950637 3.368343 6.042354 2.975398 0.000000 6 N 2.557550 5.328926 8.664351 3.071693 4.839914 7 N 5.864309 4.487657 6.287457 2.842643 1.350181 8 N 7.017196 4.506159 5.878439 4.798444 2.183942 9 N 9.330408 12.801708 15.671605 9.451154 11.165785 10 C 3.792562 2.866472 5.649904 1.405726 2.456828 11 C 2.830071 3.121703 6.343928 2.383999 3.809634 12 C 3.552859 2.883362 6.362215 2.397832 1.444961 13 C 4.970909 2.361877 4.123723 2.410564 2.824420 14 C 3.950268 4.151865 6.366086 2.799903 4.993047 15 C 1.743585 4.153180 7.803220 2.980074 4.286567 16 C 5.207535 1.352602 3.580085 3.719011 3.283067 17 C 6.197762 3.606406 3.604882 2.740502 3.628064 18 C 2.533917 6.241255 9.917712 4.310222 5.647347 19 C 6.516506 2.334594 2.339634 4.849401 4.316463 20 C 7.350105 4.101296 2.349773 4.125798 4.587115 21 C 5.793593 3.394410 5.779226 4.211542 1.339273 22 C 1.711152 5.987740 10.101441 5.035440 5.786727 23 C 7.459156 3.584189 1.339656 4.975985 4.849698 24 C 3.972301 7.611929 11.060643 5.102313 6.636062 25 C 6.982804 4.993628 6.158767 4.057225 2.083722 26 C 4.696740 8.696948 12.363961 6.458126 7.741639 27 C 4.960031 8.032251 10.984238 4.833001 6.763134 28 C 6.067351 9.965929 13.455416 7.379359 8.781599 29 C 6.275157 9.389554 12.194122 6.002206 7.929294 30 C 6.749867 10.281649 13.382516 7.187423 8.869437 31 C 8.173289 11.668660 14.633519 8.413701 10.119333 32 H 2.788305 2.395545 6.055097 3.295105 4.036759 33 H 3.251390 3.871753 7.397127 2.522575 2.072958 34 H 3.189226 2.296936 6.430570 3.339287 2.055196 35 H 4.380367 4.982648 6.923529 2.501798 5.176556 36 H 4.818964 3.977693 5.435783 3.080373 5.113146 37 H 3.903496 4.678867 7.047787 3.825627 5.901008 38 H 5.139209 4.528351 6.309237 0.971649 2.521690 39 H 6.392002 4.478463 4.487108 2.326760 3.896087 40 H 6.933181 2.574338 2.602506 5.816857 4.983613 41 H 8.298023 5.180596 2.588301 4.748351 5.412326 42 H 5.653524 2.983698 5.844145 4.862492 2.124299 43 H 2.443939 6.790438 11.057575 6.064925 6.582017 44 H 7.937080 5.987274 6.568428 4.656326 3.121277 45 H 4.427724 8.669501 12.607547 6.945787 7.949374 46 H 4.884615 7.413220 10.059216 3.922101 6.130917 47 H 6.766804 10.821049 14.448141 8.410569 9.672073 48 H 7.094670 9.864915 12.305003 6.170268 8.263228 6 7 8 9 10 6 N 0.000000 7 N 5.187649 0.000000 8 N 7.010350 2.251826 0.000000 9 N 7.586428 10.865147 12.947993 0.000000 10 C 3.198099 2.956802 4.400843 10.320401 0.000000 11 C 2.478764 4.453448 5.823758 10.004227 1.553319 12 C 3.559366 2.420197 3.593962 10.388677 1.543625 13 C 4.631037 3.284003 4.145608 11.739958 1.526196 14 C 2.983414 5.375558 6.880452 10.013414 2.538244 15 C 1.294697 4.923100 6.451804 8.842607 2.525229 16 C 5.499421 4.075159 4.241463 12.856764 2.558067 17 C 5.431562 3.604004 4.518433 12.095732 2.539685 18 C 1.375264 6.050704 7.799679 6.845236 4.383985 19 C 6.822359 4.962049 4.701644 14.141675 3.846168 20 C 6.767168 4.570862 4.953907 13.441792 3.828901 21 C 6.064515 2.197104 1.320383 12.424338 3.519797 22 C 2.308901 6.451810 7.898148 7.755017 4.739497 23 C 7.342828 5.144318 5.019504 14.381531 4.310251 24 C 2.446574 6.810025 8.720151 5.379054 5.493986 25 C 6.492907 1.320428 1.351743 12.009929 4.057514 26 C 3.731606 7.967081 9.785489 4.820597 6.773026 27 C 2.817561 6.671612 8.765564 4.821564 5.562103 28 C 4.861895 8.852470 10.759261 3.502121 7.871543 29 C 4.198611 7.702498 9.837379 3.502403 6.853036 30 C 5.052930 8.737892 10.787153 2.586524 7.910655 31 C 6.445746 9.884776 11.958711 1.159310 9.228614 32 H 3.318799 4.920198 5.906634 10.902840 2.133283 33 H 2.992556 2.714749 4.198269 9.413611 2.149188 34 H 3.958315 3.295320 3.911085 10.992615 2.194437 35 H 2.726457 5.312172 7.080672 9.203249 2.807051 36 H 4.014327 5.449841 6.765907 10.956999 2.748773 37 H 3.227702 6.383251 7.830952 10.065940 3.484888 38 H 3.776746 2.024007 4.124639 9.672572 1.927421 39 H 5.188905 3.554075 4.893760 11.376402 2.705957 40 H 7.563977 5.764469 5.182458 14.992776 4.704690 41 H 7.498440 5.179140 5.594157 13.832542 4.698700 42 H 6.368054 3.221581 2.147520 12.985557 3.914361 43 H 3.347986 7.281100 8.622185 7.726852 5.747460 44 H 7.224556 2.096578 2.143504 12.253726 4.891472 45 H 4.091311 8.336075 9.991426 5.621262 7.056482 46 H 2.435147 5.953040 8.107795 5.639299 4.789648 47 H 5.825482 9.785133 11.625131 3.482568 8.844944 48 H 4.825799 7.872777 10.072406 3.483143 7.186706 11 12 13 14 15 11 C 0.000000 12 C 2.538394 0.000000 13 C 2.515545 2.524806 0.000000 14 C 1.525982 3.889443 3.058037 0.000000 15 C 1.499905 2.871561 3.846451 2.481486 0.000000 16 C 3.167372 3.065240 1.389943 3.848127 4.481017 17 C 3.536057 3.649788 1.391892 3.573173 4.870297 18 C 3.659103 4.384354 5.856177 4.259921 2.213447 19 C 4.437579 4.369368 2.443146 4.860119 5.813386 20 C 4.710406 4.804652 2.431328 4.635747 6.124780 21 C 4.792503 2.523537 3.430560 5.994483 5.371633 22 C 3.902080 4.469246 6.135229 4.768263 2.429471 23 C 5.049570 5.067294 2.784074 5.163486 6.495291 24 C 4.917177 5.518192 6.984570 5.290847 3.572639 25 C 5.581562 3.463513 3.998796 6.489909 6.154466 26 C 6.145536 6.638564 8.275106 6.571795 4.715191 27 C 5.187793 5.795260 6.992439 5.305987 4.104849 28 C 7.330900 7.774153 9.372351 7.631839 5.958495 29 C 6.545550 7.065189 8.256925 6.568286 5.486560 30 C 7.507202 7.964978 9.369007 7.634633 6.285350 31 C 8.878787 9.291576 10.665019 8.933073 7.694047 32 H 1.090627 2.806930 2.628725 2.153935 2.109053 33 H 2.845086 1.088594 3.443257 4.162460 2.619593 34 H 2.716138 1.085716 2.893837 4.195166 3.007581 35 H 2.151593 4.154427 3.523092 1.086920 2.716250 36 H 2.163972 4.222557 2.683321 1.088833 3.431926 37 H 2.158129 4.687493 3.996887 1.088522 2.728209 38 H 3.216737 2.425090 2.681701 3.751011 3.734717 39 H 3.713542 3.897157 2.124244 3.554270 4.884180 40 H 5.155420 5.040297 3.415818 5.652910 6.462888 41 H 5.585238 5.717926 3.413692 5.324683 6.973980 42 H 4.943611 2.859835 3.755192 6.231509 5.510480 43 H 4.933879 5.325854 7.128405 5.813480 3.485536 44 H 6.436123 4.443217 4.780951 7.210247 7.009735 45 H 6.332520 6.794227 8.542236 6.891196 4.842783 46 H 4.531395 5.214058 6.148490 4.531572 3.694950 47 H 8.269217 8.666364 10.353536 8.609948 6.853058 48 H 7.005045 7.512907 8.505388 6.883398 6.115090 16 17 18 19 20 16 C 0.000000 17 C 2.365913 0.000000 18 C 6.611860 6.741428 0.000000 19 C 1.380301 2.780218 7.967015 0.000000 20 C 2.748840 1.388163 8.079268 2.420543 0.000000 21 C 3.407171 4.182383 6.818582 4.135103 4.803880 22 C 6.626411 7.218474 1.368532 7.979927 8.491038 23 C 2.357823 2.380111 8.591789 1.383282 1.382034 24 C 7.877240 7.709089 1.466439 9.222097 9.078367 25 C 4.524016 4.139034 7.332534 5.118436 4.769524 26 C 9.087422 9.063392 2.503316 10.448431 10.430585 27 C 8.067087 7.479626 2.472687 9.357990 8.847341 28 C 10.275550 10.048304 3.768773 11.627043 11.426073 29 C 9.381650 8.640258 3.749080 10.653822 9.994998 30 C 10.412458 9.863937 4.258748 11.725400 11.233633 31 C 11.753780 11.076522 5.685940 13.050725 12.434219 32 H 2.761165 3.824581 4.305753 3.977804 4.790204 33 H 4.117569 4.452710 3.610282 5.440195 5.703554 34 H 2.948735 4.201573 4.631929 4.235399 5.203665 35 H 4.567278 3.788328 4.041081 5.585190 4.949957 36 H 3.395542 2.933385 5.318388 4.171637 3.787922 37 H 4.568258 4.566912 4.306456 5.522313 5.517435 38 H 3.952800 2.850192 4.885164 4.999517 4.158672 39 H 3.342599 1.079683 6.516040 3.859847 2.143301 40 H 2.146689 3.858991 8.630876 1.078822 3.402333 41 H 3.828253 2.159584 8.837268 3.390792 1.079535 42 H 3.347677 4.693673 7.047148 4.011857 5.208016 43 H 7.538193 8.249960 2.209792 8.883091 9.510711 44 H 5.391956 4.652880 8.072190 5.857685 5.165075 45 H 9.212353 9.457267 2.733282 10.578868 10.801261 46 H 7.302954 6.521237 2.656500 8.546961 7.875558 47 H 11.205627 11.075699 4.642047 12.567152 12.453153 48 H 9.716980 8.719710 4.613746 10.931584 10.037509 21 22 23 24 25 21 C 0.000000 22 C 6.788247 0.000000 23 C 4.760022 8.797655 0.000000 24 C 7.866021 2.532945 9.731764 0.000000 25 C 2.085901 7.655354 5.203484 8.093065 0.000000 26 C 8.910050 3.023125 11.032663 1.398641 9.212532 27 C 8.068173 3.762534 9.674524 1.398256 7.951756 28 C 9.980654 4.402196 12.125590 2.417174 10.078667 29 C 9.234366 4.942502 10.898966 2.417451 8.936218 30 C 10.131931 5.204395 12.069769 2.792530 9.956796 31 C 11.381361 6.608292 13.333048 4.219744 11.062199 32 H 4.769611 4.222117 4.824500 5.677041 5.909841 33 H 3.241024 3.777900 6.088567 4.629057 3.880652 34 H 2.642800 4.396528 5.188881 5.910478 4.126177 35 H 6.312202 4.840722 5.714120 4.821906 6.489595 36 H 5.974670 5.788023 4.306823 6.343326 6.422607 37 H 6.864826 4.692845 5.915066 5.338459 7.509081 38 H 3.744152 5.589924 5.047041 5.578130 3.223097 39 H 4.669368 7.183953 3.363745 7.313203 4.218929 40 H 4.586031 8.495685 2.156028 9.949795 5.815335 41 H 5.635807 9.354116 2.136385 9.737911 5.278844 42 H 1.077176 6.814215 4.892027 8.208827 3.142274 43 H 7.504132 1.076232 9.764293 2.939081 8.439179 44 H 3.126611 8.504330 5.729083 8.704111 1.077008 45 H 9.030106 2.727110 11.282418 2.155782 9.553243 46 H 7.462552 4.020860 8.766369 2.138486 7.238980 47 H 10.829761 5.062436 13.115705 3.397057 10.987186 48 H 9.583165 5.880015 11.043876 3.397472 9.065442 26 27 28 29 30 26 C 0.000000 27 C 2.408644 0.000000 28 C 1.381281 2.781976 0.000000 29 C 2.781926 1.382191 2.420473 0.000000 30 C 2.405015 2.404942 1.398634 1.397548 0.000000 31 C 3.709395 3.710296 2.447233 2.447525 1.427214 32 H 6.798348 6.115609 8.058835 7.489730 8.365609 33 H 5.698764 4.941410 6.796711 6.173520 7.005662 34 H 6.919517 6.400763 8.148823 7.712134 8.503060 35 H 6.162161 4.585244 7.088917 5.764235 6.922711 36 H 7.643728 6.276748 8.685021 7.504293 8.628244 37 H 6.506843 5.491291 7.585055 6.729973 7.686407 38 H 6.890790 5.246719 7.746824 6.322469 7.503274 39 H 8.695998 6.905382 9.572851 7.973632 9.255891 40 H 11.119164 10.191917 12.346441 11.515141 12.532645 41 H 11.114800 9.374973 12.035740 10.442759 11.734257 42 H 9.186206 8.569187 10.336846 9.791126 10.616527 43 H 2.916510 4.305018 4.248672 5.304191 5.284869 44 H 9.827166 8.420795 10.591165 9.295537 10.350932 45 H 1.080826 3.393269 2.126332 3.862672 3.379397 46 H 3.382333 1.079841 3.861713 2.142516 3.388469 47 H 2.140910 3.862219 1.080262 3.398316 2.150960 48 H 3.862263 2.141975 3.398426 1.080352 2.149819 31 32 33 34 35 31 C 0.000000 32 H 9.762491 0.000000 33 H 8.321164 3.323177 0.000000 34 H 9.870652 2.567579 1.773438 0.000000 35 H 8.158697 3.051238 4.231563 4.682117 0.000000 36 H 9.897549 2.505182 4.714414 4.518221 1.771037 37 H 8.985371 2.479677 4.890099 4.824332 1.768564 38 H 8.672184 4.022087 2.537741 3.480157 3.446470 39 H 10.400110 4.270617 4.486037 4.651728 3.448634 40 H 13.884539 4.514868 6.118888 4.702678 6.469344 41 H 12.870310 5.758564 6.551420 6.205333 5.496014 42 H 11.912611 4.688054 3.634203 2.541533 6.705053 43 H 6.618650 5.156156 4.594590 5.156765 5.898814 44 H 11.367689 6.843980 4.767572 5.174188 7.098806 45 H 4.571473 6.833536 5.884508 6.909486 6.639679 46 H 4.587043 5.541260 4.473107 5.923252 3.711980 47 H 2.666432 8.937186 7.673772 8.974035 8.111159 48 H 2.667000 8.012245 6.674067 8.260833 5.969172 36 37 38 39 40 36 H 0.000000 37 H 1.768201 0.000000 38 H 3.928108 4.788265 0.000000 39 H 3.047954 4.601113 2.389229 0.000000 40 H 4.996377 6.193177 5.970631 4.938590 0.000000 41 H 4.434136 6.199921 4.714326 2.494873 4.285113 42 H 6.211333 6.991032 4.556396 5.336947 4.227314 43 H 6.830288 5.666375 6.565040 8.235523 9.332738 44 H 7.098773 8.263299 3.740855 4.576227 6.583106 45 H 7.971826 6.741553 7.399440 9.201438 11.162284 46 H 5.428336 4.855741 4.361319 5.892222 9.431329 47 H 9.675971 8.506665 8.765784 10.626069 13.249906 48 H 7.730757 7.119883 6.427341 7.948677 11.849081 41 42 43 44 45 41 H 0.000000 42 H 6.126044 0.000000 43 H 10.392687 7.460521 0.000000 44 H 5.474551 4.154709 9.291847 0.000000 45 H 11.558007 9.185405 2.259361 10.246041 0.000000 46 H 8.357211 8.025877 4.769375 7.679682 4.280542 47 H 13.084211 11.140309 4.699986 11.508142 2.450538 48 H 10.379645 10.227775 6.321076 9.313092 4.942986 46 47 48 46 H 0.000000 47 H 4.941969 0.000000 48 H 2.476219 4.289190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894250 0.0623630 0.0604273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.8054241914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.7655943142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000093 -0.000753 -0.000512 Rot= 1.000000 0.000186 -0.000020 0.000040 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2320 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1298 814. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519338 A.U. after 9 cycles NFock= 9 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 0.000048367 -0.000017288 0.000182317 2 9 0.000024877 0.000025358 0.000050145 3 9 0.000138522 0.000020022 0.000033614 4 8 0.000025969 0.000048806 0.000062637 5 7 0.000068334 -0.000158538 -0.000143871 6 7 -0.000186040 -0.000038615 0.000034931 7 7 0.000066215 -0.000064680 -0.000014410 8 7 0.000010446 -0.000067332 0.000113047 9 7 0.000075294 0.000012537 0.000000975 10 6 0.000028638 0.000283023 -0.000128543 11 6 0.000025712 -0.000138794 0.000074148 12 6 -0.000016422 0.000071062 0.000002913 13 6 -0.000070512 -0.000049127 0.000264519 14 6 -0.000028741 -0.000037691 -0.000074246 15 6 0.000031239 0.000094753 -0.000203146 16 6 -0.000031302 0.000004363 -0.000126348 17 6 -0.000158534 -0.000019249 -0.000225084 18 6 0.000054864 -0.000040491 0.000098271 19 6 0.000141603 0.000016215 0.000082990 20 6 0.000139230 0.000020436 0.000004376 21 6 -0.000186075 0.000157059 0.000093607 22 6 -0.000003171 0.000027982 -0.000081901 23 6 -0.000258269 -0.000037580 -0.000085577 24 6 0.000038530 -0.000032289 0.000108064 25 6 0.000059044 -0.000022583 -0.000008697 26 6 0.000046181 0.000004575 0.000073351 27 6 0.000064227 0.000056127 -0.000253129 28 6 0.000005891 -0.000037622 0.000128897 29 6 -0.000101890 -0.000001906 -0.000037859 30 6 0.000044671 0.000027444 -0.000065116 31 6 -0.000183159 -0.000018127 0.000017100 32 1 -0.000028348 0.000013698 -0.000019375 33 1 -0.000010838 0.000023856 0.000036439 34 1 0.000021824 -0.000027188 -0.000054964 35 1 0.000018957 -0.000008534 -0.000016287 36 1 0.000052368 0.000001837 0.000026008 37 1 -0.000008790 0.000024026 -0.000005627 38 1 -0.000025850 -0.000062595 0.000045926 39 1 -0.000008144 0.000020059 0.000041762 40 1 -0.000021010 -0.000005267 0.000013325 41 1 -0.000017760 0.000001719 -0.000026736 42 1 0.000023317 -0.000066265 -0.000034814 43 1 0.000027412 -0.000025748 0.000013377 44 1 0.000010671 -0.000017806 0.000004008 45 1 0.000010203 0.000020891 -0.000011940 46 1 0.000063856 0.000017900 0.000010970 47 1 -0.000005434 -0.000006147 0.000027802 48 1 -0.000016172 0.000007712 -0.000027847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283023 RMS 0.000081808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220521 RMS 0.000048842 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= -1.93D-06 DEPred=-2.50D-06 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 7.9181D-01 7.6312D-02 Trust test= 7.70D-01 RLast= 2.54D-02 DXMaxT set to 4.71D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00149 0.00282 0.00415 0.00460 0.00679 Eigenvalues --- 0.01034 0.01199 0.01320 0.01505 0.01653 Eigenvalues --- 0.01733 0.01741 0.01788 0.01841 0.02023 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02216 Eigenvalues --- 0.02224 0.02227 0.02236 0.02240 0.02257 Eigenvalues --- 0.02261 0.02283 0.02287 0.02313 0.02320 Eigenvalues --- 0.02332 0.02359 0.02425 0.02522 0.02566 Eigenvalues --- 0.02606 0.02680 0.03922 0.04265 0.04830 Eigenvalues --- 0.05427 0.05514 0.05674 0.05754 0.05909 Eigenvalues --- 0.06476 0.06721 0.07766 0.09186 0.12707 Eigenvalues --- 0.15033 0.15905 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16098 0.16371 0.16785 Eigenvalues --- 0.17424 0.17810 0.18661 0.21976 0.22343 Eigenvalues --- 0.22414 0.22476 0.23283 0.23647 0.23993 Eigenvalues --- 0.24157 0.24387 0.24652 0.24828 0.24945 Eigenvalues --- 0.24987 0.25000 0.25001 0.25442 0.26052 Eigenvalues --- 0.26967 0.27641 0.28853 0.29766 0.29935 Eigenvalues --- 0.30480 0.31849 0.32702 0.33320 0.34719 Eigenvalues --- 0.34942 0.34973 0.35049 0.35254 0.35454 Eigenvalues --- 0.35814 0.35925 0.35937 0.36004 0.36036 Eigenvalues --- 0.36086 0.36150 0.36243 0.36339 0.36460 Eigenvalues --- 0.36497 0.39793 0.41510 0.42156 0.42880 Eigenvalues --- 0.43447 0.43908 0.45660 0.46116 0.46533 Eigenvalues --- 0.47309 0.47726 0.47953 0.48029 0.48370 Eigenvalues --- 0.48535 0.48818 0.49356 0.51568 0.52552 Eigenvalues --- 0.53264 0.53997 0.55946 0.57418 0.60515 Eigenvalues --- 0.62448 0.65740 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.09678774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20859 0.24744 -0.18247 -0.38459 0.04322 RFO-DIIS coefs: 0.08772 -0.01991 Iteration 1 RMS(Cart)= 0.00671017 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29490 0.00018 0.00005 0.00031 0.00037 3.29527 R2 3.23361 0.00001 0.00025 -0.00016 0.00010 3.23370 R3 2.55605 0.00005 0.00008 -0.00003 0.00005 2.55610 R4 2.53158 -0.00014 -0.00020 0.00000 -0.00020 2.53138 R5 2.65644 -0.00009 0.00002 -0.00019 -0.00018 2.65626 R6 1.83615 -0.00006 0.00008 -0.00013 -0.00005 1.83610 R7 2.55147 -0.00007 0.00020 -0.00029 -0.00009 2.55139 R8 2.73058 -0.00021 0.00005 -0.00039 -0.00034 2.73024 R9 2.53086 0.00011 0.00001 0.00013 0.00014 2.53100 R10 2.44662 -0.00010 -0.00018 0.00003 -0.00015 2.44648 R11 2.59887 0.00010 -0.00011 0.00019 0.00008 2.59895 R12 2.49525 -0.00002 -0.00002 0.00000 -0.00002 2.49523 R13 2.49516 -0.00011 -0.00008 -0.00009 -0.00018 2.49499 R14 2.55442 0.00010 -0.00014 0.00022 0.00007 2.55450 R15 2.19078 0.00007 -0.00008 0.00009 0.00001 2.19078 R16 2.93535 0.00013 0.00028 0.00004 0.00032 2.93567 R17 2.91703 -0.00013 0.00019 -0.00045 -0.00026 2.91677 R18 2.88409 0.00011 -0.00005 0.00032 0.00027 2.88436 R19 2.88369 0.00006 0.00008 0.00007 0.00014 2.88383 R20 2.83441 0.00003 0.00007 0.00001 0.00008 2.83449 R21 2.06099 -0.00000 0.00009 -0.00003 0.00005 2.06104 R22 2.05715 -0.00000 0.00005 -0.00003 0.00002 2.05717 R23 2.05171 -0.00005 0.00002 -0.00011 -0.00010 2.05161 R24 2.62661 -0.00009 0.00007 -0.00014 -0.00007 2.62654 R25 2.63030 0.00019 -0.00021 0.00039 0.00018 2.63047 R26 2.05398 0.00002 -0.00013 0.00011 -0.00002 2.05396 R27 2.05760 -0.00006 0.00006 -0.00016 -0.00010 2.05750 R28 2.05701 -0.00002 0.00002 -0.00006 -0.00005 2.05696 R29 2.60839 -0.00006 -0.00001 -0.00009 -0.00010 2.60829 R30 2.62325 -0.00006 0.00004 -0.00008 -0.00004 2.62321 R31 2.04031 -0.00003 0.00005 -0.00009 -0.00004 2.04027 R32 2.58615 -0.00005 0.00000 -0.00005 -0.00005 2.58610 R33 2.77117 0.00005 0.00007 0.00006 0.00013 2.77130 R34 2.61402 0.00010 0.00005 0.00010 0.00016 2.61418 R35 2.03868 0.00002 -0.00002 0.00006 0.00004 2.03872 R36 2.61167 0.00007 -0.00008 0.00012 0.00004 2.61171 R37 2.04003 0.00003 -0.00001 0.00006 0.00005 2.04008 R38 2.03557 -0.00002 0.00008 -0.00009 -0.00002 2.03555 R39 2.03378 0.00003 -0.00002 0.00006 0.00004 2.03382 R40 2.64305 0.00004 -0.00010 0.00014 0.00004 2.64309 R41 2.64232 0.00022 -0.00007 0.00037 0.00029 2.64261 R42 2.03525 -0.00001 0.00006 -0.00008 -0.00002 2.03523 R43 2.61024 -0.00006 -0.00005 -0.00006 -0.00012 2.61013 R44 2.04247 -0.00002 0.00010 -0.00010 0.00000 2.04247 R45 2.61196 -0.00012 0.00002 -0.00017 -0.00015 2.61181 R46 2.04060 -0.00006 0.00003 -0.00014 -0.00011 2.04050 R47 2.64303 0.00014 -0.00006 0.00024 0.00018 2.64321 R48 2.04140 0.00001 0.00004 -0.00000 0.00003 2.04143 R49 2.64098 0.00005 -0.00011 0.00014 0.00003 2.64101 R50 2.04157 0.00003 0.00004 0.00003 0.00006 2.04163 R51 2.69704 -0.00010 0.00013 -0.00026 -0.00013 2.69692 A1 1.55977 -0.00001 0.00003 -0.00006 -0.00003 1.55974 A2 1.86601 -0.00010 0.00063 -0.00103 -0.00040 1.86561 A3 2.09306 -0.00009 0.00022 -0.00039 -0.00018 2.09289 A4 1.91213 0.00008 -0.00017 0.00041 0.00024 1.91237 A5 2.26854 0.00001 0.00002 -0.00001 0.00001 2.26855 A6 1.95409 0.00004 0.00029 -0.00012 0.00017 1.95425 A7 1.79001 -0.00007 0.00047 -0.00070 -0.00023 1.78978 A8 1.79119 -0.00001 0.00070 -0.00066 0.00004 1.79123 A9 1.87176 0.00002 0.00008 0.00012 0.00020 1.87197 A10 1.89701 0.00000 0.00034 -0.00034 -0.00001 1.89701 A11 1.92928 0.00004 -0.00032 0.00080 0.00048 1.92976 A12 1.92157 -0.00003 0.00015 -0.00030 -0.00016 1.92142 A13 1.91185 -0.00000 -0.00000 -0.00016 -0.00016 1.91169 A14 1.93142 -0.00003 -0.00023 -0.00012 -0.00035 1.93108 A15 1.93785 0.00005 -0.00028 0.00025 -0.00003 1.93781 A16 1.94754 -0.00002 0.00003 -0.00008 -0.00005 1.94749 A17 1.85457 -0.00003 0.00047 -0.00057 -0.00010 1.85447 A18 1.92307 -0.00003 0.00016 -0.00019 -0.00003 1.92304 A19 1.91441 -0.00000 -0.00018 0.00016 -0.00002 1.91439 A20 1.88429 0.00003 -0.00019 0.00042 0.00023 1.88452 A21 1.92932 -0.00014 0.00046 -0.00090 -0.00044 1.92888 A22 1.90240 0.00001 0.00011 -0.00007 0.00005 1.90245 A23 1.88079 0.00008 -0.00022 0.00033 0.00011 1.88090 A24 1.88892 0.00009 -0.00002 0.00061 0.00059 1.88951 A25 1.95424 -0.00002 -0.00034 -0.00001 -0.00036 1.95389 A26 1.90764 -0.00002 0.00003 0.00003 0.00005 1.90770 A27 2.13884 -0.00006 0.00031 -0.00038 -0.00007 2.13878 A28 2.11052 0.00008 -0.00038 0.00048 0.00010 2.11063 A29 2.03382 -0.00002 0.00007 -0.00011 -0.00004 2.03378 A30 1.91498 0.00002 -0.00034 0.00041 0.00007 1.91505 A31 1.93014 -0.00000 0.00002 -0.00005 -0.00004 1.93011 A32 1.92236 -0.00002 0.00008 -0.00017 -0.00009 1.92227 A33 1.90197 -0.00000 0.00015 -0.00003 0.00011 1.90208 A34 1.89846 -0.00001 0.00004 -0.00008 -0.00004 1.89842 A35 1.89544 0.00000 0.00006 -0.00007 -0.00001 1.89543 A36 1.98686 -0.00004 -0.00016 0.00003 -0.00013 1.98673 A37 2.11758 0.00008 0.00015 0.00013 0.00027 2.11785 A38 2.17872 -0.00004 0.00001 -0.00015 -0.00014 2.17858 A39 2.07514 -0.00004 0.00018 -0.00017 0.00000 2.07514 A40 2.04817 0.00001 -0.00002 0.00003 0.00001 2.04818 A41 2.15985 0.00003 -0.00015 0.00014 -0.00001 2.15984 A42 2.12906 0.00000 0.00002 0.00002 0.00005 2.12910 A43 2.05884 -0.00003 -0.00025 0.00009 -0.00017 2.05868 A44 2.09526 0.00002 0.00023 -0.00011 0.00012 2.09538 A45 2.00010 -0.00001 -0.00008 0.00003 -0.00005 2.00005 A46 2.07367 0.00007 -0.00016 0.00031 0.00015 2.07382 A47 2.20940 -0.00006 0.00024 -0.00034 -0.00009 2.20931 A48 2.04409 0.00003 0.00014 -0.00003 0.00011 2.04420 A49 2.11393 -0.00001 0.00002 -0.00002 -0.00000 2.11393 A50 2.12517 -0.00002 -0.00016 0.00005 -0.00011 2.12505 A51 2.06735 -0.00001 0.00004 -0.00004 -0.00000 2.06734 A52 2.12269 0.00001 0.00010 -0.00003 0.00007 2.12276 A53 2.09315 -0.00001 -0.00014 0.00008 -0.00007 2.09308 A54 1.92676 -0.00004 -0.00031 0.00012 -0.00018 1.92658 A55 2.14150 -0.00004 0.00033 -0.00033 0.00000 2.14150 A56 2.21490 0.00008 -0.00003 0.00021 0.00018 2.21508 A57 1.92394 0.00002 -0.00008 0.00012 0.00004 1.92399 A58 2.10854 -0.00001 0.00014 -0.00013 0.00001 2.10855 A59 2.25070 -0.00002 -0.00006 0.00001 -0.00005 2.25065 A60 2.06738 0.00002 0.00003 0.00001 0.00003 2.06741 A61 2.08360 0.00002 0.00010 -0.00002 0.00008 2.08368 A62 2.13220 -0.00003 -0.00012 0.00001 -0.00011 2.13209 A63 2.12534 -0.00009 0.00020 -0.00038 -0.00018 2.12516 A64 2.08265 0.00005 -0.00014 0.00027 0.00012 2.08278 A65 2.07519 0.00003 -0.00006 0.00012 0.00006 2.07525 A66 2.00445 0.00004 -0.00069 0.00081 0.00012 2.00457 A67 2.12308 -0.00004 0.00032 -0.00048 -0.00016 2.12292 A68 2.15564 -0.00000 0.00037 -0.00033 0.00004 2.15568 A69 2.10840 -0.00003 0.00003 -0.00008 -0.00005 2.10835 A70 2.09873 0.00003 -0.00005 0.00014 0.00009 2.09882 A71 2.07602 0.00000 0.00002 -0.00005 -0.00003 2.07599 A72 2.10815 -0.00000 -0.00009 0.00006 -0.00002 2.10812 A73 2.07238 0.00003 -0.00019 0.00027 0.00008 2.07245 A74 2.10266 -0.00003 0.00028 -0.00033 -0.00005 2.10261 A75 2.09084 -0.00003 0.00015 -0.00018 -0.00003 2.09081 A76 2.10077 -0.00002 0.00011 -0.00016 -0.00005 2.10072 A77 2.09157 0.00004 -0.00027 0.00034 0.00007 2.09164 A78 2.09095 -0.00005 0.00024 -0.00030 -0.00006 2.09089 A79 2.10105 0.00001 0.00002 -0.00003 -0.00001 2.10104 A80 2.09118 0.00004 -0.00026 0.00033 0.00007 2.09125 A81 2.09283 0.00008 -0.00028 0.00039 0.00010 2.09294 A82 2.09430 -0.00003 0.00011 -0.00017 -0.00006 2.09424 A83 2.09605 -0.00004 0.00017 -0.00021 -0.00004 2.09600 A84 3.14214 -0.00007 0.00033 -0.00141 -0.00108 3.14106 A85 3.14162 0.00001 0.00010 -0.00021 -0.00010 3.14151 D1 0.00523 0.00000 0.00005 0.00018 0.00024 0.00546 D2 -3.12888 -0.00001 0.00067 -0.00086 -0.00019 -3.12907 D3 -0.00485 -0.00001 0.00023 -0.00049 -0.00027 -0.00512 D4 3.13351 0.00001 0.00010 0.00034 0.00044 3.13395 D5 -2.88054 0.00002 -0.00021 0.00006 -0.00015 -2.88069 D6 -0.80356 -0.00001 0.00019 -0.00041 -0.00022 -0.80379 D7 1.31942 -0.00002 -0.00008 -0.00028 -0.00035 1.31907 D8 3.02378 0.00002 0.00011 0.00088 0.00099 3.02477 D9 0.01522 0.00001 -0.00037 0.00083 0.00046 0.01568 D10 -1.01240 -0.00005 0.00106 -0.00104 0.00002 -1.01238 D11 1.06167 -0.00001 0.00138 -0.00087 0.00051 1.06218 D12 3.13010 0.00001 0.00134 -0.00068 0.00066 3.13076 D13 1.96536 -0.00003 0.00164 -0.00095 0.00069 1.96605 D14 -2.24376 0.00000 0.00196 -0.00078 0.00118 -2.24258 D15 -0.17533 0.00003 0.00193 -0.00060 0.00133 -0.17401 D16 -0.02170 -0.00001 0.00043 -0.00087 -0.00043 -0.02213 D17 3.12642 -0.00003 0.00045 -0.00091 -0.00046 3.12596 D18 -3.01271 -0.00002 -0.00013 -0.00089 -0.00102 -3.01372 D19 0.13541 -0.00003 -0.00012 -0.00093 -0.00104 0.13437 D20 -0.00401 0.00000 -0.00032 0.00019 -0.00013 -0.00414 D21 3.12979 0.00001 -0.00095 0.00127 0.00032 3.13010 D22 0.00013 -0.00001 0.00051 -0.00059 -0.00008 0.00005 D23 -3.13653 -0.00000 -0.00006 -0.00020 -0.00026 -3.13679 D24 -0.00428 -0.00001 0.00021 -0.00056 -0.00035 -0.00464 D25 3.13169 0.00000 0.00005 -0.00001 0.00004 3.13173 D26 0.01761 0.00001 -0.00027 0.00047 0.00020 0.01781 D27 -3.13084 0.00002 -0.00029 0.00051 0.00022 -3.13062 D28 -0.00816 -0.00000 0.00003 0.00008 0.00011 -0.00805 D29 3.13917 -0.00001 0.00020 -0.00049 -0.00029 3.13888 D30 -0.91561 -0.00002 -0.00204 -0.00060 -0.00265 -0.91825 D31 1.23713 -0.00003 -0.00202 -0.00072 -0.00274 1.23439 D32 -2.99631 -0.00002 -0.00195 -0.00059 -0.00254 -2.99886 D33 -2.97669 -0.00001 -0.00257 -0.00010 -0.00267 -2.97936 D34 -0.82395 -0.00002 -0.00255 -0.00022 -0.00277 -0.82671 D35 1.22579 -0.00002 -0.00248 -0.00009 -0.00257 1.22322 D36 1.17878 0.00005 -0.00238 0.00034 -0.00204 1.17674 D37 -2.95167 0.00004 -0.00236 0.00023 -0.00213 -2.95380 D38 -0.90193 0.00004 -0.00229 0.00035 -0.00194 -0.90386 D39 1.28768 0.00001 -0.00102 0.00043 -0.00059 1.28709 D40 -0.79456 0.00002 -0.00141 0.00067 -0.00075 -0.79530 D41 -2.89829 0.00000 -0.00122 0.00023 -0.00099 -2.89928 D42 -2.95006 0.00002 -0.00064 0.00021 -0.00043 -2.95049 D43 1.25089 0.00003 -0.00104 0.00044 -0.00059 1.25030 D44 -0.85285 0.00001 -0.00084 0.00001 -0.00083 -0.85368 D45 -0.83400 -0.00003 -0.00070 -0.00026 -0.00096 -0.83496 D46 -2.91623 -0.00002 -0.00109 -0.00003 -0.00112 -2.91735 D47 1.26322 -0.00004 -0.00090 -0.00046 -0.00136 1.26186 D48 -3.03821 0.00004 0.00006 0.00034 0.00040 -3.03781 D49 0.10339 0.00004 -0.00022 0.00077 0.00055 0.10394 D50 1.18614 -0.00001 0.00015 -0.00020 -0.00004 1.18610 D51 -1.95545 -0.00001 -0.00012 0.00023 0.00011 -1.95534 D52 -0.93566 0.00005 0.00012 0.00036 0.00048 -0.93518 D53 2.20594 0.00005 -0.00016 0.00079 0.00063 2.20657 D54 1.12743 0.00001 0.00027 0.00019 0.00046 1.12789 D55 -0.97117 -0.00001 0.00030 -0.00000 0.00030 -0.97087 D56 -3.06640 0.00000 0.00016 0.00023 0.00039 -3.06600 D57 -1.03929 0.00002 0.00032 0.00024 0.00057 -1.03873 D58 -3.13789 0.00000 0.00035 0.00005 0.00040 -3.13749 D59 1.05007 0.00001 0.00021 0.00029 0.00050 1.05057 D60 -3.11130 -0.00000 0.00057 -0.00026 0.00031 -3.11099 D61 1.07329 -0.00002 0.00059 -0.00045 0.00014 1.07343 D62 -1.02193 -0.00001 0.00045 -0.00021 0.00024 -1.02170 D63 1.85613 -0.00003 -0.00446 0.00030 -0.00416 1.85196 D64 -1.27712 -0.00005 -0.00378 -0.00086 -0.00464 -1.28176 D65 -2.26595 0.00000 -0.00469 0.00043 -0.00426 -2.27021 D66 0.88399 -0.00001 -0.00401 -0.00073 -0.00474 0.87925 D67 -0.17560 0.00000 -0.00493 0.00077 -0.00415 -0.17976 D68 2.97434 -0.00001 -0.00425 -0.00039 -0.00463 2.96970 D69 0.00525 0.00002 -0.00031 0.00031 -0.00000 0.00524 D70 3.13888 0.00000 -0.00017 0.00017 0.00000 3.13888 D71 -3.13635 0.00002 -0.00005 -0.00010 -0.00015 -3.13650 D72 -0.00272 0.00000 0.00010 -0.00024 -0.00014 -0.00286 D73 -3.14057 -0.00001 0.00018 -0.00032 -0.00014 -3.14070 D74 0.00822 -0.00001 0.00015 -0.00052 -0.00037 0.00785 D75 0.00103 -0.00001 -0.00008 0.00008 0.00000 0.00104 D76 -3.13336 -0.00001 -0.00011 -0.00012 -0.00023 -3.13360 D77 3.13607 -0.00001 0.00005 0.00012 0.00017 3.13625 D78 -0.00237 -0.00001 0.00010 0.00001 0.00011 -0.00226 D79 0.00233 0.00001 -0.00009 0.00026 0.00017 0.00250 D80 -3.13612 0.00001 -0.00004 0.00015 0.00010 -3.13601 D81 0.00090 0.00001 0.00006 0.00004 0.00010 0.00099 D82 -3.14084 0.00000 -0.00020 0.00009 -0.00011 -3.14095 D83 3.13514 0.00001 0.00009 0.00025 0.00034 3.13548 D84 -0.00659 0.00001 -0.00016 0.00030 0.00013 -0.00646 D85 0.00379 0.00001 -0.00046 0.00072 0.00026 0.00405 D86 -3.13423 -0.00001 -0.00031 -0.00020 -0.00052 -3.13475 D87 3.14000 0.00000 0.00016 0.00029 0.00045 3.14045 D88 0.00198 -0.00002 0.00030 -0.00063 -0.00033 0.00165 D89 -3.02681 -0.00004 -0.00199 -0.00171 -0.00370 -3.03051 D90 0.11453 -0.00003 -0.00182 -0.00169 -0.00351 0.11102 D91 0.12037 -0.00003 -0.00263 -0.00127 -0.00390 0.11648 D92 -3.02148 -0.00003 -0.00246 -0.00124 -0.00371 -3.02518 D93 -3.14141 -0.00000 0.00014 -0.00015 -0.00002 -3.14143 D94 -0.00020 -0.00001 0.00007 -0.00013 -0.00006 -0.00026 D95 -0.00299 -0.00000 0.00009 -0.00004 0.00005 -0.00294 D96 3.13822 -0.00001 0.00002 -0.00001 0.00001 3.13823 D97 3.13987 -0.00001 -0.00012 0.00001 -0.00011 3.13976 D98 -0.00134 0.00000 -0.00005 -0.00002 -0.00007 -0.00141 D99 -0.00158 -0.00000 0.00013 -0.00004 0.00009 -0.00149 D100 3.14039 0.00001 0.00020 -0.00007 0.00013 3.14053 D101 -3.13759 0.00000 -0.00002 -0.00002 -0.00004 -3.13764 D102 0.01291 -0.00001 -0.00013 -0.00024 -0.00037 0.01254 D103 0.00425 -0.00000 -0.00019 -0.00004 -0.00023 0.00402 D104 -3.12843 -0.00001 -0.00029 -0.00027 -0.00056 -3.12899 D105 3.13864 -0.00000 -0.00001 0.00005 0.00005 3.13869 D106 -0.00102 0.00000 -0.00002 0.00006 0.00004 -0.00097 D107 -0.00320 0.00000 0.00016 0.00008 0.00023 -0.00297 D108 3.14033 0.00000 0.00014 0.00009 0.00023 3.14056 D109 -0.00257 0.00000 0.00010 -0.00001 0.00009 -0.00248 D110 -3.13966 -0.00000 -0.00002 -0.00006 -0.00008 -3.13974 D111 3.13023 0.00001 0.00021 0.00021 0.00041 3.13065 D112 -0.00686 0.00001 0.00008 0.00016 0.00025 -0.00661 D113 0.00049 -0.00000 -0.00004 -0.00005 -0.00009 0.00040 D114 -3.14003 -0.00000 -0.00002 -0.00007 -0.00009 -3.14013 D115 3.14011 -0.00000 -0.00003 -0.00006 -0.00009 3.14002 D116 -0.00041 -0.00000 -0.00001 -0.00008 -0.00009 -0.00050 D117 -0.00022 0.00000 0.00002 0.00004 0.00006 -0.00016 D118 -3.13976 -0.00000 -0.00005 0.00004 -0.00002 -3.13978 D119 3.13690 0.00000 0.00014 0.00008 0.00022 3.13712 D120 -0.00265 0.00000 0.00007 0.00008 0.00015 -0.00250 D121 0.00125 0.00000 -0.00005 -0.00001 -0.00006 0.00120 D122 3.14080 0.00000 0.00002 -0.00001 0.00002 3.14081 D123 -3.14141 -0.00000 -0.00007 0.00001 -0.00006 -3.14146 D124 -0.00186 0.00000 0.00001 0.00001 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.035160 0.000006 NO RMS Displacement 0.006709 0.000004 NO Predicted change in Energy=-1.296837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742282 -1.576724 2.606581 2 9 0 -3.555225 -0.937899 1.737661 3 9 0 -6.925764 -0.951968 -1.500059 4 8 0 -0.780162 0.303766 -1.217444 5 7 0 -2.174091 1.987195 0.799923 6 7 0 1.561074 -1.047996 0.242026 7 7 0 -1.963141 2.722906 -0.312326 8 7 0 -3.785104 3.461431 0.785964 9 7 0 8.646549 0.798062 -1.744971 10 6 0 -1.501029 -0.190017 -0.116384 11 6 0 -0.865564 -1.551850 0.277221 12 6 0 -1.370866 0.812575 1.049900 13 6 0 -2.967301 -0.398754 -0.485423 14 6 0 -0.775502 -2.482975 -0.928495 15 6 0 0.489864 -1.370653 0.893518 16 6 0 -3.928720 -0.764822 0.449192 17 6 0 -3.406765 -0.227924 -1.795125 18 6 0 2.653718 -0.939005 1.070105 19 6 0 -5.260960 -0.957082 0.143812 20 6 0 -4.734917 -0.410949 -2.154914 21 6 0 -3.269660 2.430563 1.430009 22 6 0 2.394813 -1.188555 2.390519 23 6 0 -5.638947 -0.772490 -1.174046 24 6 0 3.948686 -0.572783 0.487366 25 6 0 -2.954190 3.594509 -0.271953 26 6 0 5.123663 -0.571922 1.246105 27 6 0 4.015609 -0.214175 -0.862625 28 6 0 6.332147 -0.218991 0.677973 29 6 0 5.219645 0.139545 -1.441767 30 6 0 6.386684 0.139747 -0.672869 31 6 0 7.633474 0.503000 -1.264738 32 1 0 -1.522171 -1.988720 1.030575 33 1 0 -0.326264 1.108105 1.130698 34 1 0 -1.696278 0.383145 1.992432 35 1 0 -0.097024 -2.062944 -1.666473 36 1 0 -1.755618 -2.615865 -1.383643 37 1 0 -0.399968 -3.457611 -0.622085 38 1 0 -1.013122 1.242558 -1.309362 39 1 0 -2.677559 0.049134 -2.541562 40 1 0 -5.972769 -1.236368 0.904884 41 1 0 -5.069254 -0.277447 -3.172682 42 1 0 -3.640337 1.983335 2.337134 43 1 0 3.069381 -1.163592 3.228765 44 1 0 -3.073042 4.350240 -1.030023 45 1 0 5.098980 -0.856612 2.288471 46 1 0 3.107106 -0.216666 -1.446192 47 1 0 7.235646 -0.222426 1.270156 48 1 0 5.263590 0.416789 -2.485050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430766 0.000000 3 F 8.720880 4.673709 0.000000 4 O 4.525180 4.239734 6.278945 0.000000 5 N 4.946794 3.367946 6.042102 2.974347 0.000000 6 N 2.557556 5.331562 8.664323 3.072247 4.845110 7 N 5.858853 4.487612 6.288325 2.840935 1.350136 8 N 7.013906 4.506958 5.879434 4.797307 2.183787 9 N 9.330223 12.807247 15.672253 9.454391 11.179302 10 C 3.790771 2.866448 5.650033 1.405633 2.456193 11 C 2.830496 3.121554 6.343864 2.384246 3.809240 12 C 3.549282 2.882463 6.361822 2.397637 1.444781 13 C 4.970827 2.361871 4.123707 2.411009 2.823836 14 C 3.952432 4.150001 6.363677 2.801686 4.992585 15 C 1.743779 4.154828 7.803591 2.978726 4.287256 16 C 5.208817 1.352629 3.580066 3.719270 3.282581 17 C 6.197489 3.606477 3.604810 2.741432 3.627742 18 C 2.533976 6.244726 9.918285 4.309164 5.651848 19 C 6.518291 2.334579 2.339638 4.849774 4.316018 20 C 7.350550 4.101401 2.349755 4.126712 4.586937 21 C 5.791231 3.394515 5.778746 4.210685 1.339348 22 C 1.711203 5.990993 10.102758 5.032384 5.787077 23 C 7.460565 3.584312 1.339550 4.976746 4.849500 24 C 3.972405 7.616116 11.061071 5.102619 6.643763 25 C 6.977931 4.994248 6.160528 4.055778 2.083490 26 C 4.696491 8.700498 12.364244 6.456861 7.746314 27 C 4.960504 8.037586 10.984731 4.836692 6.776614 28 C 6.067088 9.969949 13.455604 7.379080 8.788528 29 C 6.275467 9.395105 12.194497 6.006245 7.943949 30 C 6.749840 10.286570 13.382726 7.189378 8.880825 31 C 8.173181 11.673798 14.633650 8.416128 10.131831 32 H 2.789495 2.395308 6.056218 3.295399 4.035604 33 H 3.244739 3.870494 7.397174 2.523243 2.072843 34 H 3.188235 2.294721 6.428650 3.338992 2.055082 35 H 4.381762 4.981266 6.920524 2.503922 5.176963 36 H 4.820914 3.974505 5.432542 3.082756 5.111873 37 H 3.907269 4.676857 7.045218 3.827134 5.900469 38 H 5.134628 4.527806 6.309647 0.971621 2.520202 39 H 6.390783 4.478423 4.487112 2.327711 3.895521 40 H 6.935671 2.574320 2.602467 5.817169 4.983205 41 H 8.298310 5.180728 2.588296 4.749428 5.412223 42 H 5.652785 2.983323 5.842438 4.861746 2.124361 43 H 2.444009 6.794095 11.059361 6.061427 6.581849 44 H 7.931613 5.988070 6.570982 4.654715 3.121024 45 H 4.427253 8.672096 12.607795 6.942783 7.949879 46 H 4.885399 7.419147 10.059923 3.928617 6.147608 47 H 6.766382 10.824664 14.448247 8.409412 9.677122 48 H 7.095142 9.871067 12.305448 6.176289 8.281083 6 7 8 9 10 6 N 0.000000 7 N 5.191059 0.000000 8 N 7.015156 2.251934 0.000000 9 N 7.586834 10.877639 12.963223 0.000000 10 C 3.200166 2.955852 4.400489 10.324822 0.000000 11 C 2.478644 4.452615 5.823704 10.004581 1.553490 12 C 3.565201 2.419879 3.593695 10.400006 1.543486 13 C 4.632157 3.283757 4.145631 11.743098 1.526340 14 C 2.981421 5.375067 6.879901 10.010339 2.538419 15 C 1.294620 4.922247 6.452593 8.842877 2.525363 16 C 5.500995 4.075249 4.242082 12.860574 2.558116 17 C 5.431567 3.604183 4.518462 12.097006 2.539967 18 C 1.375306 6.052776 7.804037 6.845150 4.385278 19 C 6.823347 4.962457 4.702528 14.144499 3.846189 20 C 6.766879 4.571533 4.954416 13.442224 3.829157 21 C 6.070227 2.197314 1.320290 12.439518 3.519492 22 C 2.308874 6.449547 7.898628 7.754556 4.739116 23 C 7.343124 5.145085 5.020405 14.382906 4.310485 24 C 2.446776 6.815481 8.727861 5.378890 5.496401 25 C 6.496509 1.320417 1.351782 12.023604 4.056910 26 C 3.731871 7.969152 9.790086 4.820178 6.774126 27 C 2.817846 6.683916 8.779467 4.821697 5.566935 28 C 4.862143 8.857046 10.766426 3.501645 7.873404 29 C 4.198876 7.716334 9.853081 3.502749 6.858041 30 C 5.053145 8.747702 10.799400 2.586460 7.914193 31 C 6.445926 9.895963 11.972535 1.159313 9.232451 32 H 3.318610 4.919070 5.906339 10.902875 2.133376 33 H 3.000092 2.714639 4.197685 9.427459 2.149514 34 H 3.965151 3.295088 3.910832 11.005200 2.194023 35 H 2.724294 5.312294 7.080614 9.200086 2.807466 36 H 4.012663 5.449152 6.764579 10.954020 2.748727 37 H 3.224689 6.382652 7.830382 10.060372 3.485002 38 H 3.778879 2.021892 4.122823 9.679699 1.927050 39 H 5.188262 3.553722 4.893144 11.376769 2.706086 40 H 7.565293 5.764943 5.183565 14.996170 4.704710 41 H 7.497681 5.179931 5.594562 13.831787 4.699024 42 H 6.374411 3.221737 2.147523 13.001386 3.914057 43 H 3.347979 7.278082 8.622185 7.725992 5.746870 44 H 7.227315 2.096469 2.143553 12.266945 4.890797 45 H 4.091619 8.333706 9.991495 5.620663 7.056047 46 H 2.435448 5.969434 8.124868 5.639536 4.796250 47 H 5.825752 9.787590 11.630226 3.481815 8.846075 48 H 4.826092 7.890789 10.091989 3.483891 7.192974 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.515662 2.524507 0.000000 14 C 1.526059 3.889621 3.056841 0.000000 15 C 1.499946 2.872848 3.846824 2.481560 0.000000 16 C 3.167320 3.064579 1.389906 3.846149 4.482002 17 C 3.536255 3.649888 1.391987 3.572093 4.870148 18 C 3.659179 4.389273 5.857252 4.258849 2.213542 19 C 4.437461 4.368697 2.443060 4.857729 5.814214 20 C 4.710502 4.804652 2.431422 4.634044 6.124729 21 C 4.792516 2.523447 3.430063 5.993849 5.373182 22 C 3.902316 4.470136 6.135723 4.768886 2.429609 23 C 5.049630 5.067038 2.784164 5.161313 6.495763 24 C 4.917289 5.525695 6.986235 5.288804 3.572815 25 C 5.581126 3.463144 3.998986 6.489495 6.154077 26 C 6.145717 6.643361 8.275982 6.571237 4.715335 27 C 5.187916 5.807417 6.995526 5.301560 4.105163 28 C 7.331041 7.780673 9.373662 7.630533 5.958612 29 C 6.545648 7.077868 8.260172 6.563753 5.486811 30 C 7.507281 7.974975 9.371348 7.631574 6.285489 31 C 8.878834 9.302232 10.667564 8.929724 7.694141 32 H 1.090656 2.805444 2.629571 2.154010 2.109283 33 H 2.845107 1.088605 3.443479 4.163886 2.620413 34 H 2.715923 1.085665 2.892513 4.194554 3.010421 35 H 2.151701 4.155715 3.521775 1.086909 2.716111 36 H 2.163976 4.221891 2.681521 1.088783 3.431939 37 H 2.158113 4.687500 3.995808 1.088498 2.728414 38 H 3.216790 2.424661 2.681715 3.752482 3.733700 39 H 3.713760 3.897292 2.124208 3.554066 4.883455 40 H 5.155292 5.039514 3.415756 5.650389 6.464038 41 H 5.585422 5.718078 3.413836 5.323255 6.973727 42 H 4.943697 2.859746 3.754218 6.230533 5.512878 43 H 4.934181 5.326207 7.128934 5.814353 3.485708 44 H 6.435566 4.442809 4.781287 7.209842 7.008775 45 H 6.332793 6.795524 8.542190 6.892275 4.842942 46 H 4.531553 5.228962 6.152614 4.525352 3.695387 47 H 8.269395 8.671320 10.354385 8.609450 6.853164 48 H 7.005156 7.527850 8.509476 6.877654 6.115402 16 17 18 19 20 16 C 0.000000 17 C 2.365936 0.000000 18 C 6.613952 6.741263 0.000000 19 C 1.380248 2.780141 7.968719 0.000000 20 C 2.748918 1.388141 8.079079 2.420563 0.000000 21 C 3.406882 4.181846 6.824216 4.134696 4.803419 22 C 6.628376 7.218083 1.368503 7.981988 8.491094 23 C 2.357931 2.380111 8.592569 1.383365 1.382058 24 C 7.879839 7.709173 1.466508 9.224061 9.078149 25 C 4.524768 4.139550 7.335019 5.119671 4.770768 26 C 9.089440 9.062870 2.503269 10.450062 10.429978 27 C 8.070715 7.480734 2.472968 9.360533 8.847623 28 C 10.277921 10.048019 3.768690 11.628854 11.425498 29 C 9.385425 8.641461 3.749234 10.656442 9.995245 30 C 10.415605 9.864395 4.258720 11.727644 11.233420 31 C 11.757094 11.077113 5.685845 13.053057 12.434018 32 H 2.761777 3.825790 4.305986 3.978589 4.791496 33 H 4.117037 4.453639 3.615885 5.439685 5.704296 34 H 2.946729 4.200566 4.639098 4.233269 5.202344 35 H 4.565420 3.786586 4.039639 5.582679 4.947496 36 H 3.392347 2.932212 5.317423 4.167986 3.785860 37 H 4.566272 4.565931 4.304867 5.519827 5.515750 38 H 3.952569 2.850931 4.885365 4.999426 4.159423 39 H 3.342535 1.079662 6.514835 3.859749 2.143337 40 H 2.146659 3.858936 8.633192 1.078844 3.402346 41 H 3.828358 2.159626 8.836470 3.390838 1.079562 42 H 3.346618 4.692524 7.054117 4.010378 5.206649 43 H 7.540455 8.249570 2.209757 8.885616 9.510917 44 H 5.392969 4.653637 8.073563 5.859397 5.166829 45 H 9.213617 9.456146 2.733223 10.580077 10.800362 46 H 7.307244 6.523220 2.656894 8.549905 7.876380 47 H 11.207642 11.075057 4.641936 12.568753 12.452350 48 H 9.721345 8.721623 4.613972 10.934560 10.038141 21 22 23 24 25 21 C 0.000000 22 C 6.790202 0.000000 23 C 4.759640 8.798893 0.000000 24 C 7.874845 2.532922 9.732568 0.000000 25 C 2.085897 7.653645 5.205034 8.098925 0.000000 26 C 8.916087 3.022672 11.033183 1.398663 9.214953 27 C 8.082448 3.762890 9.675699 1.398411 7.964488 28 C 9.989014 4.401757 12.126146 2.417103 10.083709 29 C 9.250090 4.942666 10.900115 2.417499 8.950800 30 C 10.144699 5.204207 12.070590 2.792432 9.967349 31 C 11.395415 6.608013 13.333876 4.219578 11.074370 32 H 4.768996 4.222851 4.825703 5.677168 5.909289 33 H 3.240688 3.777043 6.088767 4.638368 3.880158 34 H 2.642683 4.400652 5.187168 5.919852 4.125850 35 H 6.312323 4.840763 5.711451 4.819478 6.489596 36 H 5.972888 5.788574 4.303743 6.341447 6.421929 37 H 6.864168 4.694166 5.912820 5.335157 7.508597 38 H 3.742656 5.586899 5.047473 5.580612 3.221124 39 H 4.668529 7.182357 3.363775 7.312203 4.218689 40 H 4.585732 8.498577 2.156055 9.952384 5.816712 41 H 5.635301 9.353695 2.136389 9.736859 5.280129 42 H 1.077168 6.818121 4.890542 8.218799 3.142294 43 H 7.505792 1.076254 9.765894 2.938963 8.436703 44 H 3.126591 8.501517 5.731228 8.708805 1.076998 45 H 9.031977 2.726375 11.282693 2.155856 9.551010 46 H 7.479539 4.021477 8.767922 2.138626 7.255564 47 H 10.836298 5.061846 13.116091 3.397001 10.989988 48 H 9.602048 5.880322 11.045290 3.397570 9.084471 26 27 28 29 30 26 C 0.000000 27 C 2.408839 0.000000 28 C 1.381219 2.782052 0.000000 29 C 2.782095 1.382109 2.420642 0.000000 30 C 2.405027 2.404842 1.398729 1.397564 0.000000 31 C 3.709304 3.710118 2.447213 2.447449 1.427146 32 H 6.798594 6.115572 8.058944 7.489598 8.365529 33 H 5.704166 4.957179 6.804453 6.189733 7.018137 34 H 6.926814 6.413563 8.157572 7.725481 8.514538 35 H 6.161317 4.580160 7.087371 5.759203 6.919361 36 H 7.643153 6.272690 8.683733 7.499998 8.625293 37 H 6.505984 5.484073 7.582887 6.722459 7.681289 38 H 6.890782 5.254501 7.748458 6.330999 7.508558 39 H 8.694320 6.905553 9.571421 7.973930 9.255308 40 H 11.121543 10.194934 12.348988 11.518249 12.535513 41 H 11.113413 9.374172 12.034239 10.441810 11.732929 42 H 9.193877 8.583765 10.346666 9.807086 10.630150 43 H 2.915663 4.305370 4.247876 5.304308 5.284500 44 H 9.828245 8.432727 10.594937 9.309572 10.360609 45 H 1.080826 3.393497 2.126256 3.862845 3.379416 46 H 3.382480 1.079784 3.861731 2.142365 3.388316 47 H 2.140840 3.862313 1.080279 3.398501 2.151105 48 H 3.862466 2.141923 3.398639 1.080386 2.149905 31 32 33 34 35 31 C 0.000000 32 H 9.762324 0.000000 33 H 8.334368 3.321226 0.000000 34 H 9.882702 2.565389 1.773441 0.000000 35 H 8.155124 3.051331 4.234651 4.682793 0.000000 36 H 9.894267 2.505246 4.715180 4.516133 1.771059 37 H 8.979734 2.479569 4.891159 4.823641 1.768507 38 H 8.678281 4.021889 2.538453 3.479531 3.448638 39 H 10.399696 4.271759 4.487260 4.650975 3.447581 40 H 13.887495 4.515490 6.118053 4.700421 6.466799 41 H 12.868902 5.760001 6.552464 6.204171 5.493609 42 H 11.927434 4.687317 3.633813 2.541416 6.704947 43 H 6.618160 5.157056 4.592700 5.160661 5.899009 44 H 11.379184 6.843513 4.767068 5.173833 7.098639 45 H 4.571379 6.834004 5.885051 6.913766 6.640427 46 H 4.586812 5.541187 4.492595 5.937710 3.704553 47 H 2.666495 8.937368 7.679339 8.981518 8.110447 48 H 2.667010 8.012031 6.693132 8.275793 5.962829 36 37 38 39 40 36 H 0.000000 37 H 1.768133 0.000000 38 H 3.929917 4.789561 0.000000 39 H 3.048437 4.600986 2.390173 0.000000 40 H 4.992467 6.190450 5.970432 4.938513 0.000000 41 H 4.432724 6.198485 4.715356 2.495029 4.285138 42 H 6.208783 6.990054 4.554991 5.335705 4.225880 43 H 6.831107 5.668152 6.561325 8.233753 9.336284 44 H 7.098399 8.262824 3.738848 4.576098 6.585019 45 H 7.972760 6.743512 7.396533 9.199139 11.164325 46 H 5.422745 4.845869 4.373138 5.893457 9.434590 47 H 9.675434 8.505856 8.765972 10.624245 13.252310 48 H 7.725243 7.110380 6.439041 7.949856 11.852441 41 42 43 44 45 41 H 0.000000 42 H 6.124623 0.000000 43 H 10.392360 7.464481 0.000000 44 H 5.476434 4.154733 9.288109 0.000000 45 H 11.556496 9.189305 2.257800 10.242346 0.000000 46 H 8.356873 8.042484 4.770043 7.695717 4.280747 47 H 13.082523 11.148580 4.698905 11.509524 2.450408 48 H 10.378944 10.246338 6.321380 9.332126 4.943193 46 47 48 46 H 0.000000 47 H 4.942006 0.000000 48 H 2.476068 4.289426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895111 0.0622953 0.0604155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.6075152591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.5676862150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000127 -0.000199 -0.000328 Rot= 1.000000 0.000118 -0.000013 0.000031 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 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2697 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3326 2787. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519492 A.U. after 8 cycles NFock= 8 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 0.000047769 -0.000005677 0.000141510 2 9 -0.000019318 0.000013533 0.000054324 3 9 0.000071978 0.000010235 0.000015244 4 8 -0.000018716 -0.000064717 0.000035240 5 7 0.000024182 -0.000168094 -0.000049346 6 7 -0.000114150 -0.000012523 -0.000006757 7 7 -0.000000877 0.000033540 0.000113373 8 7 -0.000021155 0.000001256 0.000024104 9 7 0.000056469 0.000014439 -0.000037804 10 6 0.000036659 0.000143297 -0.000055224 11 6 -0.000002576 -0.000107277 0.000016223 12 6 -0.000003821 0.000012630 0.000013295 13 6 -0.000015426 -0.000031000 0.000171097 14 6 -0.000006255 -0.000002305 -0.000010204 15 6 0.000010735 0.000044637 -0.000149273 16 6 0.000001995 -0.000001388 -0.000116233 17 6 -0.000097987 -0.000006414 -0.000130997 18 6 0.000057231 -0.000009604 0.000053472 19 6 0.000050945 0.000003805 0.000034961 20 6 0.000104188 0.000027740 -0.000000336 21 6 -0.000034391 0.000127448 0.000050437 22 6 -0.000023639 -0.000000866 -0.000062670 23 6 -0.000138384 -0.000030040 -0.000008370 24 6 -0.000012140 -0.000005404 0.000043121 25 6 -0.000011561 0.000018001 -0.000075696 26 6 0.000000958 0.000000090 0.000048533 27 6 0.000026610 0.000001833 -0.000085323 28 6 0.000051310 -0.000006599 0.000044308 29 6 -0.000048239 0.000008552 -0.000039815 30 6 0.000012459 0.000010949 -0.000044885 31 6 -0.000101719 -0.000012256 0.000081277 32 1 -0.000007093 0.000022749 -0.000029102 33 1 -0.000018524 0.000013286 0.000011481 34 1 0.000042314 -0.000007172 -0.000021616 35 1 0.000018409 0.000001687 -0.000024060 36 1 0.000033973 -0.000000398 0.000015702 37 1 0.000005148 0.000010406 -0.000008509 38 1 -0.000002399 -0.000008483 -0.000002010 39 1 0.000005189 0.000016885 0.000015877 40 1 -0.000009734 -0.000004066 0.000005835 41 1 -0.000003916 -0.000001670 -0.000012514 42 1 0.000030448 -0.000053896 -0.000023629 43 1 0.000005279 -0.000025048 0.000007088 44 1 -0.000001478 -0.000002438 0.000008828 45 1 0.000007952 0.000017963 -0.000018427 46 1 0.000029064 0.000012847 0.000002876 47 1 -0.000008757 -0.000002196 0.000007901 48 1 -0.000009011 0.000001722 -0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171097 RMS 0.000050122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125962 RMS 0.000025549 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= -1.54D-06 DEPred=-1.30D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 7.9181D-01 4.7713D-02 Trust test= 1.19D+00 RLast= 1.59D-02 DXMaxT set to 4.71D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00137 0.00321 0.00406 0.00522 0.00627 Eigenvalues --- 0.01037 0.01153 0.01315 0.01500 0.01653 Eigenvalues --- 0.01734 0.01741 0.01786 0.01843 0.02024 Eigenvalues --- 0.02113 0.02120 0.02182 0.02189 0.02197 Eigenvalues --- 0.02222 0.02225 0.02227 0.02237 0.02256 Eigenvalues --- 0.02261 0.02284 0.02287 0.02313 0.02318 Eigenvalues --- 0.02330 0.02376 0.02457 0.02522 0.02555 Eigenvalues --- 0.02587 0.02705 0.03947 0.04251 0.04828 Eigenvalues --- 0.05408 0.05566 0.05674 0.05754 0.05885 Eigenvalues --- 0.06506 0.06600 0.07990 0.09257 0.12607 Eigenvalues --- 0.15267 0.15959 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16014 0.16084 0.16268 0.16850 Eigenvalues --- 0.17482 0.18021 0.18826 0.22020 0.22373 Eigenvalues --- 0.22480 0.22708 0.23226 0.23636 0.24024 Eigenvalues --- 0.24331 0.24526 0.24763 0.24890 0.24972 Eigenvalues --- 0.24989 0.25000 0.25022 0.25502 0.25845 Eigenvalues --- 0.27260 0.27615 0.28781 0.29475 0.29985 Eigenvalues --- 0.30582 0.32570 0.32915 0.33997 0.34850 Eigenvalues --- 0.34972 0.34996 0.35057 0.35354 0.35448 Eigenvalues --- 0.35869 0.35934 0.35972 0.35984 0.36038 Eigenvalues --- 0.36090 0.36149 0.36293 0.36382 0.36468 Eigenvalues --- 0.36505 0.41091 0.41355 0.42134 0.42900 Eigenvalues --- 0.43470 0.44071 0.45295 0.46126 0.46509 Eigenvalues --- 0.47294 0.47548 0.47957 0.48041 0.48269 Eigenvalues --- 0.48503 0.48835 0.49345 0.49615 0.52782 Eigenvalues --- 0.53313 0.53493 0.55548 0.56678 0.60085 Eigenvalues --- 0.62857 0.65711 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.02228363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09117 0.61301 -0.76875 0.03827 -0.33772 RFO-DIIS coefs: 0.24113 0.08949 0.03339 Iteration 1 RMS(Cart)= 0.00415816 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 0.00013 0.00066 -0.00007 0.00059 3.29586 R2 3.23370 -0.00002 0.00055 -0.00044 0.00011 3.23381 R3 2.55610 0.00004 0.00040 -0.00021 0.00018 2.55628 R4 2.53138 -0.00007 -0.00073 0.00038 -0.00035 2.53104 R5 2.65626 -0.00006 -0.00021 -0.00005 -0.00026 2.65600 R6 1.83610 -0.00001 0.00002 -0.00007 -0.00005 1.83605 R7 2.55139 -0.00003 0.00022 -0.00030 -0.00008 2.55131 R8 2.73024 -0.00002 -0.00052 0.00018 -0.00035 2.72989 R9 2.53100 0.00005 0.00031 -0.00010 0.00020 2.53121 R10 2.44648 -0.00006 -0.00054 0.00030 -0.00024 2.44624 R11 2.59895 0.00007 -0.00008 0.00019 0.00011 2.59906 R12 2.49523 0.00002 -0.00003 0.00005 0.00001 2.49524 R13 2.49499 0.00002 -0.00044 0.00025 -0.00019 2.49480 R14 2.55450 0.00003 -0.00012 0.00018 0.00006 2.55456 R15 2.19078 0.00007 -0.00012 0.00014 0.00001 2.19080 R16 2.93567 0.00006 0.00079 -0.00032 0.00047 2.93614 R17 2.91677 0.00001 -0.00007 -0.00003 -0.00010 2.91667 R18 2.88436 0.00004 0.00017 0.00009 0.00025 2.88462 R19 2.88383 0.00001 0.00028 -0.00017 0.00011 2.88395 R20 2.83449 -0.00001 0.00012 -0.00009 0.00003 2.83452 R21 2.06104 -0.00002 0.00033 -0.00027 0.00005 2.06109 R22 2.05717 -0.00001 0.00010 -0.00010 0.00000 2.05717 R23 2.05161 -0.00003 -0.00010 -0.00004 -0.00014 2.05147 R24 2.62654 -0.00003 -0.00018 0.00007 -0.00011 2.62644 R25 2.63047 0.00011 0.00005 0.00020 0.00025 2.63072 R26 2.05396 0.00003 -0.00015 0.00016 0.00001 2.05397 R27 2.05750 -0.00004 -0.00001 -0.00009 -0.00011 2.05739 R28 2.05696 -0.00001 -0.00001 -0.00003 -0.00004 2.05693 R29 2.60829 -0.00002 -0.00012 0.00002 -0.00010 2.60819 R30 2.62321 -0.00006 -0.00012 -0.00003 -0.00014 2.62306 R31 2.04027 -0.00000 0.00003 -0.00005 -0.00001 2.04025 R32 2.58610 -0.00003 -0.00010 0.00002 -0.00009 2.58601 R33 2.77130 0.00001 0.00016 -0.00006 0.00010 2.77139 R34 2.61418 0.00003 0.00022 -0.00008 0.00015 2.61433 R35 2.03872 0.00001 0.00001 0.00003 0.00004 2.03876 R36 2.61171 0.00005 0.00006 0.00005 0.00011 2.61182 R37 2.04008 0.00001 0.00005 0.00001 0.00006 2.04013 R38 2.03555 -0.00001 0.00009 -0.00011 -0.00002 2.03553 R39 2.03382 0.00001 0.00002 0.00001 0.00004 2.03386 R40 2.64309 0.00003 -0.00019 0.00020 0.00001 2.64310 R41 2.64261 0.00008 0.00019 0.00009 0.00027 2.64289 R42 2.03523 -0.00000 0.00006 -0.00007 -0.00001 2.03522 R43 2.61013 -0.00000 -0.00015 0.00007 -0.00008 2.61005 R44 2.04247 -0.00002 0.00015 -0.00016 -0.00001 2.04246 R45 2.61181 -0.00004 -0.00015 -0.00001 -0.00015 2.61165 R46 2.04050 -0.00003 -0.00002 -0.00008 -0.00010 2.04040 R47 2.64321 0.00005 0.00006 0.00009 0.00015 2.64336 R48 2.04143 -0.00000 0.00009 -0.00006 0.00003 2.04146 R49 2.64101 0.00003 -0.00011 0.00016 0.00004 2.64106 R50 2.04163 0.00000 0.00012 -0.00006 0.00006 2.04169 R51 2.69692 -0.00006 0.00009 -0.00022 -0.00013 2.69679 A1 1.55974 -0.00002 -0.00008 -0.00003 -0.00012 1.55963 A2 1.86561 0.00000 0.00067 -0.00083 -0.00016 1.86545 A3 2.09289 0.00004 -0.00006 0.00001 -0.00005 2.09284 A4 1.91237 -0.00005 -0.00011 0.00013 0.00002 1.91239 A5 2.26855 0.00001 0.00025 -0.00006 0.00018 2.26873 A6 1.95425 -0.00000 0.00062 -0.00043 0.00019 1.95444 A7 1.78978 0.00006 0.00050 -0.00047 0.00003 1.78981 A8 1.79123 -0.00001 0.00108 -0.00095 0.00012 1.79135 A9 1.87197 -0.00002 0.00099 -0.00091 0.00008 1.87205 A10 1.89701 0.00004 0.00051 -0.00026 0.00025 1.89726 A11 1.92976 -0.00001 -0.00014 0.00021 0.00007 1.92984 A12 1.92142 -0.00003 -0.00089 0.00060 -0.00029 1.92113 A13 1.91169 0.00002 -0.00061 0.00035 -0.00026 1.91143 A14 1.93108 -0.00000 0.00016 -0.00002 0.00014 1.93122 A15 1.93781 0.00004 0.00006 -0.00001 0.00004 1.93786 A16 1.94749 -0.00002 -0.00026 0.00010 -0.00016 1.94733 A17 1.85447 -0.00002 -0.00000 -0.00016 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-0.00008 1.92650 A55 2.14150 -0.00007 0.00006 -0.00038 -0.00032 2.14118 A56 2.21508 0.00004 0.00051 -0.00011 0.00040 2.21549 A57 1.92399 0.00003 -0.00001 0.00013 0.00013 1.92412 A58 2.10855 -0.00002 0.00030 -0.00031 -0.00001 2.10854 A59 2.25065 -0.00001 -0.00029 0.00018 -0.00012 2.25053 A60 2.06741 0.00001 0.00018 -0.00009 0.00009 2.06750 A61 2.08368 0.00001 0.00025 -0.00014 0.00011 2.08379 A62 2.13209 -0.00002 -0.00043 0.00023 -0.00020 2.13189 A63 2.12516 -0.00003 0.00023 -0.00036 -0.00013 2.12503 A64 2.08278 0.00002 -0.00031 0.00036 0.00006 2.08283 A65 2.07525 0.00001 0.00008 -0.00000 0.00008 2.07533 A66 2.00457 -0.00003 -0.00090 0.00082 -0.00008 2.00449 A67 2.12292 0.00001 0.00039 -0.00040 -0.00001 2.12291 A68 2.15568 0.00001 0.00051 -0.00042 0.00009 2.15577 A69 2.10835 -0.00001 -0.00006 0.00002 -0.00005 2.10830 A70 2.09882 0.00001 -0.00006 0.00012 0.00006 2.09888 A71 2.07599 -0.00001 0.00013 -0.00014 -0.00001 2.07598 A72 2.10812 0.00000 -0.00024 0.00018 -0.00006 2.10806 A73 2.07245 0.00001 -0.00035 0.00036 0.00001 2.07246 A74 2.10261 -0.00002 0.00059 -0.00053 0.00005 2.10266 A75 2.09081 -0.00002 0.00021 -0.00024 -0.00003 2.09078 A76 2.10072 -0.00000 0.00019 -0.00018 0.00001 2.10073 A77 2.09164 0.00002 -0.00040 0.00042 0.00002 2.09167 A78 2.09089 -0.00002 0.00034 -0.00036 -0.00002 2.09087 A79 2.10104 0.00000 0.00007 -0.00006 0.00001 2.10105 A80 2.09125 0.00002 -0.00041 0.00042 0.00001 2.09126 A81 2.09294 0.00004 -0.00033 0.00040 0.00008 2.09302 A82 2.09424 -0.00003 0.00005 -0.00019 -0.00013 2.09411 A83 2.09600 -0.00000 0.00027 -0.00022 0.00005 2.09606 A84 3.14106 0.00002 -0.00043 0.00184 0.00141 3.14247 A85 3.14151 0.00002 -0.00013 0.00063 0.00050 3.14201 D1 0.00546 -0.00000 0.00039 -0.00037 0.00002 0.00549 D2 -3.12907 -0.00001 0.00099 -0.00111 -0.00012 -3.12919 D3 -0.00512 0.00000 0.00000 0.00003 0.00004 -0.00508 D4 3.13395 0.00001 0.00003 0.00047 0.00051 3.13446 D5 -2.88069 0.00000 0.00061 -0.00074 -0.00013 -2.88081 D6 -0.80379 -0.00002 0.00039 -0.00067 -0.00028 -0.80407 D7 1.31907 0.00000 0.00083 -0.00073 0.00010 1.31917 D8 3.02477 -0.00000 0.00093 -0.00044 0.00050 3.02527 D9 0.01568 -0.00003 0.00036 -0.00095 -0.00059 0.01508 D10 -1.01238 -0.00004 -0.00081 -0.00065 -0.00145 -1.01383 D11 1.06218 -0.00000 -0.00065 -0.00043 -0.00109 1.06109 D12 3.13076 -0.00002 -0.00037 -0.00076 -0.00113 3.12963 D13 1.96605 -0.00001 -0.00013 0.00000 -0.00013 1.96592 D14 -2.24258 0.00002 0.00002 0.00022 0.00024 -2.24235 D15 -0.17401 0.00000 0.00030 -0.00011 0.00019 -0.17381 D16 -0.02213 0.00002 -0.00036 0.00094 0.00057 -0.02156 D17 3.12596 -0.00000 -0.00069 0.00024 -0.00045 3.12551 D18 -3.01372 -0.00000 -0.00098 0.00034 -0.00064 -3.01436 D19 0.13437 -0.00003 -0.00131 -0.00035 -0.00166 0.13271 D20 -0.00414 0.00000 -0.00067 0.00060 -0.00008 -0.00422 D21 3.13010 0.00001 -0.00129 0.00137 0.00008 3.13018 D22 0.00005 0.00000 0.00069 -0.00058 0.00011 0.00015 D23 -3.13679 0.00000 0.00070 -0.00059 0.00011 -3.13668 D24 -0.00464 0.00002 -0.00024 0.00068 0.00044 -0.00419 D25 3.13173 0.00001 -0.00017 0.00038 0.00022 3.13195 D26 0.01781 -0.00001 0.00021 -0.00049 -0.00028 0.01753 D27 -3.13062 0.00002 0.00055 0.00024 0.00079 -3.12983 D28 -0.00805 -0.00001 0.00002 -0.00013 -0.00012 -0.00817 D29 3.13888 0.00001 -0.00005 0.00016 0.00011 3.13899 D30 -0.91825 0.00004 0.00113 -0.00033 0.00080 -0.91745 D31 1.23439 0.00001 0.00123 -0.00072 0.00050 1.23490 D32 -2.99886 0.00002 0.00093 -0.00030 0.00063 -2.99823 D33 -2.97936 0.00001 0.00043 0.00018 0.00061 -2.97875 D34 -0.82671 -0.00001 0.00053 -0.00021 0.00031 -0.82640 D35 1.22322 -0.00001 0.00023 0.00021 0.00044 1.22366 D36 1.17674 0.00002 0.00120 -0.00041 0.00079 1.17753 D37 -2.95380 -0.00000 0.00130 -0.00081 0.00049 -2.95331 D38 -0.90386 0.00000 0.00100 -0.00038 0.00062 -0.90325 D39 1.28709 0.00003 0.00129 0.00117 0.00246 1.28955 D40 -0.79530 0.00002 0.00083 0.00143 0.00225 -0.79305 D41 -2.89928 0.00003 0.00129 0.00116 0.00245 -2.89683 D42 -2.95049 0.00001 0.00228 0.00027 0.00254 -2.94795 D43 1.25030 -0.00000 0.00181 0.00052 0.00234 1.25264 D44 -0.85368 0.00001 0.00228 0.00026 0.00253 -0.85115 D45 -0.83496 0.00001 0.00102 0.00109 0.00211 -0.83284 D46 -2.91735 -0.00000 0.00056 0.00135 0.00191 -2.91544 D47 1.26186 0.00002 0.00102 0.00108 0.00210 1.26396 D48 -3.03781 -0.00001 0.00194 0.00106 0.00301 -3.03480 D49 0.10394 -0.00001 0.00288 0.00050 0.00339 0.10733 D50 1.18610 0.00002 0.00119 0.00183 0.00302 1.18912 D51 -1.95534 0.00001 0.00213 0.00127 0.00340 -1.95194 D52 -0.93518 0.00004 0.00260 0.00086 0.00346 -0.93172 D53 2.20657 0.00004 0.00354 0.00030 0.00384 2.21041 D54 1.12789 -0.00000 0.00105 -0.00080 0.00024 1.12813 D55 -0.97087 -0.00001 0.00100 -0.00089 0.00011 -0.97077 D56 -3.06600 -0.00001 0.00074 -0.00061 0.00012 -3.06588 D57 -1.03873 0.00001 0.00121 -0.00067 0.00054 -1.03819 D58 -3.13749 0.00000 0.00116 -0.00076 0.00040 -3.13709 D59 1.05057 0.00001 0.00090 -0.00048 0.00042 1.05098 D60 -3.11099 -0.00000 0.00116 -0.00096 0.00020 -3.11079 D61 1.07343 -0.00001 0.00112 -0.00106 0.00006 1.07350 D62 -1.02170 -0.00000 0.00085 -0.00078 0.00008 -1.02162 D63 1.85196 -0.00002 -0.00314 0.00127 -0.00187 1.85010 D64 -1.28176 -0.00002 -0.00247 0.00044 -0.00203 -1.28379 D65 -2.27021 0.00000 -0.00311 0.00107 -0.00204 -2.27225 D66 0.87925 -0.00000 -0.00245 0.00024 -0.00220 0.87705 D67 -0.17976 0.00001 -0.00291 0.00117 -0.00174 -0.18149 D68 2.96970 0.00000 -0.00224 0.00034 -0.00190 2.96781 D69 0.00524 0.00002 0.00027 0.00053 0.00079 0.00603 D70 3.13888 0.00000 0.00069 -0.00034 0.00035 3.13923 D71 -3.13650 0.00002 -0.00064 0.00106 0.00042 -3.13608 D72 -0.00286 0.00000 -0.00021 0.00019 -0.00002 -0.00288 D73 -3.14070 -0.00001 -0.00090 0.00034 -0.00056 -3.14127 D74 0.00785 -0.00001 -0.00149 0.00063 -0.00086 0.00699 D75 0.00104 -0.00001 -0.00001 -0.00019 -0.00020 0.00083 D76 -3.13360 -0.00001 -0.00060 0.00010 -0.00050 -3.13410 D77 3.13625 -0.00001 0.00069 -0.00088 -0.00020 3.13605 D78 -0.00226 -0.00001 0.00064 -0.00081 -0.00017 -0.00244 D79 0.00250 0.00000 0.00027 -0.00003 0.00024 0.00273 D80 -3.13601 0.00000 0.00022 0.00004 0.00026 -3.13575 D81 0.00099 0.00000 0.00017 0.00002 0.00020 0.00119 D82 -3.14095 0.00000 -0.00035 0.00037 0.00002 -3.14092 D83 3.13548 0.00001 0.00077 -0.00027 0.00050 3.13598 D84 -0.00646 0.00001 0.00025 0.00007 0.00032 -0.00614 D85 0.00405 -0.00000 -0.00038 0.00029 -0.00009 0.00396 D86 -3.13475 -0.00001 -0.00042 -0.00020 -0.00061 -3.13536 D87 3.14045 -0.00000 -0.00040 0.00031 -0.00008 3.14036 D88 0.00165 -0.00001 -0.00043 -0.00018 -0.00061 0.00104 D89 -3.03051 -0.00003 -0.00177 -0.00140 -0.00317 -3.03368 D90 0.11102 -0.00003 -0.00108 -0.00185 -0.00294 0.10808 D91 0.11648 -0.00003 -0.00175 -0.00142 -0.00317 0.11330 D92 -3.02518 -0.00003 -0.00107 -0.00187 -0.00294 -3.02812 D93 -3.14143 -0.00000 0.00005 -0.00011 -0.00006 -3.14149 D94 -0.00026 -0.00001 -0.00009 -0.00015 -0.00025 -0.00051 D95 -0.00294 -0.00000 0.00010 -0.00018 -0.00008 -0.00303 D96 3.13823 -0.00001 -0.00004 -0.00023 -0.00027 3.13796 D97 3.13976 -0.00000 -0.00026 0.00011 -0.00015 3.13961 D98 -0.00141 0.00000 -0.00012 0.00016 0.00004 -0.00137 D99 -0.00149 -0.00000 0.00025 -0.00023 0.00002 -0.00147 D100 3.14053 0.00000 0.00039 -0.00018 0.00021 3.14074 D101 -3.13764 -0.00000 0.00052 -0.00042 0.00010 -3.13754 D102 0.01254 -0.00001 0.00039 -0.00060 -0.00020 0.01233 D103 0.00402 -0.00000 -0.00016 0.00002 -0.00013 0.00389 D104 -3.12899 -0.00001 -0.00029 -0.00015 -0.00043 -3.12943 D105 3.13869 0.00000 -0.00053 0.00044 -0.00009 3.13860 D106 -0.00097 0.00000 -0.00038 0.00036 -0.00002 -0.00100 D107 -0.00297 0.00000 0.00013 0.00000 0.00013 -0.00284 D108 3.14056 0.00000 0.00028 -0.00008 0.00020 3.14076 D109 -0.00248 0.00000 0.00011 -0.00004 0.00006 -0.00241 D110 -3.13974 -0.00000 -0.00007 -0.00002 -0.00010 -3.13983 D111 3.13065 0.00001 0.00024 0.00013 0.00036 3.13101 D112 -0.00661 0.00000 0.00005 0.00015 0.00020 -0.00641 D113 0.00040 -0.00000 -0.00005 -0.00001 -0.00007 0.00033 D114 -3.14013 -0.00000 0.00005 -0.00011 -0.00005 -3.14018 D115 3.14002 -0.00000 -0.00021 0.00007 -0.00014 3.13989 D116 -0.00050 -0.00000 -0.00010 -0.00002 -0.00012 -0.00062 D117 -0.00016 -0.00000 -0.00003 0.00003 0.00000 -0.00016 D118 -3.13978 -0.00000 -0.00020 0.00011 -0.00008 -3.13986 D119 3.13712 0.00000 0.00015 0.00001 0.00016 3.13728 D120 -0.00250 0.00000 -0.00001 0.00009 0.00008 -0.00242 D121 0.00120 0.00000 0.00000 -0.00001 -0.00000 0.00119 D122 3.14081 0.00000 0.00017 -0.00009 0.00009 3.14090 D123 -3.14146 0.00000 -0.00011 0.00009 -0.00002 -3.14148 D124 -0.00185 0.00000 0.00006 0.00001 0.00007 -0.00177 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.020119 0.000006 NO RMS Displacement 0.004158 0.000004 NO Predicted change in Energy=-9.591790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741963 -1.573428 2.606489 2 9 0 -3.557135 -0.930046 1.738161 3 9 0 -6.924930 -0.952922 -1.502235 4 8 0 -0.780203 0.305988 -1.217894 5 7 0 -2.176486 1.986447 0.802505 6 7 0 1.561588 -1.047920 0.241415 7 7 0 -1.967640 2.724588 -0.308482 8 7 0 -3.789753 3.458173 0.792817 9 7 0 8.648059 0.792992 -1.746391 10 6 0 -1.500807 -0.188387 -0.117103 11 6 0 -0.865096 -1.550556 0.275915 12 6 0 -1.370684 0.813274 1.049913 13 6 0 -2.967176 -0.397499 -0.486099 14 6 0 -0.773978 -2.480811 -0.930468 15 6 0 0.490062 -1.369228 0.892806 16 6 0 -3.929366 -0.760812 0.448714 17 6 0 -3.405752 -0.230138 -1.796684 18 6 0 2.654146 -0.938376 1.069630 19 6 0 -5.261370 -0.953586 0.142865 20 6 0 -4.733556 -0.414078 -2.157005 21 6 0 -3.272032 2.427213 1.434682 22 6 0 2.394765 -1.186277 2.390213 23 6 0 -5.638491 -0.772788 -1.175847 24 6 0 3.949496 -0.573350 0.486862 25 6 0 -2.960172 3.594402 -0.265785 26 6 0 5.123537 -0.568538 1.247046 27 6 0 4.017655 -0.219714 -0.864527 28 6 0 6.332350 -0.216749 0.679010 29 6 0 5.222018 0.132804 -1.443528 30 6 0 6.388134 0.136906 -0.673202 31 6 0 7.635299 0.499033 -1.264804 32 1 0 -1.522076 -1.987983 1.028660 33 1 0 -0.326559 1.110781 1.129649 34 1 0 -1.693780 0.381971 1.992304 35 1 0 -0.094941 -2.060093 -1.667550 36 1 0 -1.753685 -2.613580 -1.386397 37 1 0 -0.398472 -3.455562 -0.624460 38 1 0 -1.013477 1.244726 -1.309270 39 1 0 -2.675797 0.045198 -2.543015 40 1 0 -5.973877 -1.230430 0.904209 41 1 0 -5.067197 -0.283304 -3.175387 42 1 0 -3.641144 1.977248 2.341079 43 1 0 3.069314 -1.161074 3.228493 44 1 0 -3.080976 4.351200 -1.022471 45 1 0 5.097829 -0.848951 2.290542 46 1 0 3.109850 -0.225084 -1.449066 47 1 0 7.235145 -0.217010 1.272301 48 1 0 5.266994 0.406143 -2.487828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432853 0.000000 3 F 8.720545 4.673621 0.000000 4 O 4.524942 4.239975 6.278803 0.000000 5 N 4.944129 3.359700 6.041477 2.975829 0.000000 6 N 2.557640 5.334367 8.664313 3.073537 4.847205 7 N 5.857640 4.480133 6.286800 2.843705 1.350096 8 N 7.010197 4.494915 5.878296 4.799647 2.183736 9 N 9.330266 12.809283 15.672454 9.455613 11.184453 10 C 3.790291 2.867150 5.650152 1.405495 2.456039 11 C 2.831032 3.125743 6.343546 2.384413 3.808862 12 C 3.547190 2.879830 6.362591 2.397698 1.444598 13 C 4.970375 2.361989 4.123693 2.411072 2.822923 14 C 3.953668 4.156010 6.363613 2.801589 4.992657 15 C 1.744093 4.157801 7.803309 2.979090 4.287095 16 C 5.209382 1.352727 3.580015 3.719257 3.277986 17 C 6.196443 3.606649 3.604681 2.741521 3.630445 18 C 2.534101 6.247160 9.918336 4.309984 5.653401 19 C 6.518716 2.334510 2.339613 4.849644 4.312242 20 C 7.349577 4.101525 2.349723 4.126672 4.589099 21 C 5.787091 3.382983 5.778794 4.212477 1.339457 22 C 1.711261 5.992991 10.102590 5.032466 5.786478 23 C 7.460381 3.584441 1.339367 4.976794 4.848993 24 C 3.972561 7.618562 11.061361 5.103869 6.646791 25 C 6.975832 4.984255 6.158432 4.058626 2.083489 26 C 4.696390 8.702066 12.364136 6.457157 7.746993 27 C 4.960913 8.040896 10.985647 4.839491 6.783327 28 C 6.066974 9.971585 13.455677 7.379696 8.790313 29 C 6.275727 9.398209 12.195515 6.008957 7.951007 30 C 6.749878 10.288899 13.383299 7.190990 8.885450 31 C 8.173131 11.676071 14.634371 8.417847 10.136926 32 H 2.790570 2.400851 6.055378 3.295403 4.034290 33 H 3.244653 3.869352 7.397580 2.522784 2.072690 34 H 3.183340 2.293049 6.431071 3.338527 2.054987 35 H 4.382313 4.986247 6.921120 2.504020 5.177691 36 H 4.822169 3.981153 5.432585 3.082197 5.111780 37 H 3.909226 4.683733 7.044739 3.827158 5.900256 38 H 5.133881 4.526220 6.309688 0.971595 2.522366 39 H 6.388931 4.478429 4.487159 2.327495 3.900034 40 H 6.936708 2.574169 2.602400 5.817056 4.977833 41 H 8.297039 5.180880 2.588242 4.749459 5.415866 42 H 5.647068 2.970342 5.842962 4.862548 2.124269 43 H 2.444072 6.795903 11.059296 6.061469 6.581088 44 H 7.930034 5.978242 6.568094 4.657841 3.121009 45 H 4.426991 8.672952 12.607248 6.942209 7.947917 46 H 4.885944 7.423213 10.061282 3.932937 6.156768 47 H 6.766191 10.825838 14.448092 8.409543 9.677537 48 H 7.095538 9.874697 12.306968 6.179916 8.290298 6 7 8 9 10 6 N 0.000000 7 N 5.195157 0.000000 8 N 7.017533 2.251910 0.000000 9 N 7.586726 10.885390 12.971119 0.000000 10 C 3.200873 2.956346 4.400526 10.325559 0.000000 11 C 2.478432 4.453536 5.823073 10.004103 1.553736 12 C 3.565940 2.419651 3.593533 10.401680 1.543433 13 C 4.632712 3.282994 4.144692 11.743905 1.526475 14 C 2.980160 5.376604 6.880127 10.007912 2.538710 15 C 1.294495 4.923690 6.452179 8.842708 2.525442 16 C 5.502361 4.070593 4.235296 12.861743 2.558461 17 C 5.431122 3.607398 4.522898 12.097260 2.539991 18 C 1.375363 6.056187 7.805773 6.845043 4.385709 19 C 6.824321 4.957957 4.695926 14.145389 3.846420 20 C 6.766314 4.573680 4.958482 13.442219 3.829204 21 C 6.071599 2.197382 1.320191 12.445018 3.519466 22 C 2.308823 6.450457 7.897522 7.754528 4.738976 23 C 7.343395 5.143841 5.019413 14.383417 4.310788 24 C 2.446951 6.820664 8.731709 5.378737 5.497160 25 C 6.500363 1.320424 1.351814 12.032918 4.057259 26 C 3.732102 7.971771 9.791193 4.820445 6.774020 27 C 2.818031 6.693419 8.788018 4.821193 5.568935 28 C 4.862356 8.860950 10.769167 3.502094 7.873560 29 C 4.199034 7.726374 9.862623 3.502190 6.859951 30 C 5.053305 8.754889 10.805989 2.586397 7.915203 31 C 6.446063 9.903741 11.980071 1.159320 9.233536 32 H 3.318502 4.918821 5.904117 10.902587 2.133488 33 H 3.002341 2.713990 4.197310 9.429548 2.149671 34 H 3.963284 3.294916 3.910868 11.004563 2.193660 35 H 2.722632 5.314813 7.082111 9.197085 2.807779 36 H 4.011495 5.450111 6.764668 10.951284 2.748929 37 H 3.223090 6.384072 7.830018 10.057269 3.485252 38 H 3.780451 2.025338 4.126236 9.681964 1.926802 39 H 5.186847 3.560022 4.900722 11.376446 2.705590 40 H 7.566758 5.758708 5.173568 14.997364 4.705028 41 H 7.496663 5.183995 5.601531 13.831438 4.699069 42 H 6.374061 3.221693 2.147635 13.005168 3.913270 43 H 3.347937 7.278700 8.620717 7.725946 5.746750 44 H 7.231964 2.096465 2.143626 12.278240 4.891266 45 H 4.091884 8.333424 9.989174 5.621116 7.055146 46 H 2.435550 5.981840 8.136151 5.638851 4.799336 47 H 5.826010 9.789951 11.631219 3.482662 8.845797 48 H 4.826293 7.903459 10.104562 3.482956 7.195619 11 12 13 14 15 11 C 0.000000 12 C 2.538186 0.000000 13 C 2.515739 2.524697 0.000000 14 C 1.526118 3.889597 3.057412 0.000000 15 C 1.499963 2.872346 3.846834 2.481480 0.000000 16 C 3.169118 3.063665 1.389850 3.849288 4.483161 17 C 3.534700 3.651483 1.392118 3.569607 4.869112 18 C 3.659209 4.389524 5.857653 4.258113 2.213630 19 C 4.438614 4.368291 2.442981 4.860159 5.814992 20 C 4.709104 4.806207 2.431522 4.631850 6.123712 21 C 4.791527 2.523484 3.429481 5.993572 5.372145 22 C 3.902519 4.469140 6.135613 4.769033 2.429731 23 C 5.049538 5.067917 2.784334 5.161496 6.495708 24 C 4.917289 5.526668 6.986982 5.287574 3.572939 25 C 5.581521 3.462976 3.997983 6.490722 6.155004 26 C 6.145826 6.642528 8.276031 6.571076 4.715473 27 C 5.187775 5.810881 6.997334 5.298741 4.105304 28 C 7.331082 7.780440 9.373971 7.629960 5.958712 29 C 6.545467 7.081243 8.262009 6.560959 5.486890 30 C 7.507177 7.976582 9.372429 7.629841 6.285545 31 C 8.878702 9.303998 10.668768 8.927888 7.694160 32 H 1.090683 2.805426 2.629153 2.154231 2.109506 33 H 2.846331 1.088607 3.443604 4.164589 2.621719 34 H 2.714290 1.085594 2.893371 4.193346 3.007450 35 H 2.151702 4.155522 3.522751 1.086916 2.715686 36 H 2.163999 4.222040 2.682183 1.088726 3.431848 37 H 2.158115 4.687396 3.996139 1.088478 2.728438 38 H 3.216898 2.424767 2.681689 3.752397 3.733969 39 H 3.710989 3.899025 2.124097 3.549359 4.881407 40 H 5.157215 5.038585 3.415696 5.654064 6.465438 41 H 5.583463 5.720127 3.414000 5.319815 6.972270 42 H 4.941331 2.859534 3.753211 6.228800 5.510287 43 H 4.934471 5.325208 7.128847 5.814599 3.485872 44 H 6.436354 4.442611 4.780250 7.211593 7.010271 45 H 6.333044 6.792923 8.541537 6.893184 4.843126 46 H 4.531295 5.234336 6.155264 4.521213 3.695500 47 H 8.269525 8.670135 10.354318 8.609474 6.853304 48 H 7.004961 7.532605 8.512010 6.874097 6.115530 16 17 18 19 20 16 C 0.000000 17 C 2.365925 0.000000 18 C 6.615111 6.740899 0.000000 19 C 1.380195 2.780026 7.969599 0.000000 20 C 2.748948 1.388066 8.078626 2.420550 0.000000 21 C 3.401136 4.185824 6.824957 4.129899 4.807203 22 C 6.629108 7.217362 1.368457 7.982551 8.490374 23 C 2.358060 2.380132 8.592869 1.383442 1.382118 24 C 7.881184 7.709219 1.466559 9.225126 9.078039 25 C 4.518599 4.143586 7.338254 5.113385 4.773837 26 C 9.090070 9.062427 2.503228 10.450539 10.429463 27 C 8.072951 7.481711 2.473176 9.362356 8.848275 28 C 10.278709 10.047879 3.768623 11.629476 11.425244 29 C 9.387596 8.642619 3.749314 10.658250 9.996078 30 C 10.417073 9.864945 4.258681 11.728857 11.233755 31 C 11.758607 11.077879 5.685738 13.054336 12.434563 32 H 2.763572 3.823718 4.306296 3.979563 4.789493 33 H 4.116644 4.454540 3.617630 5.439459 5.705165 34 H 2.947282 4.202613 4.636712 4.234600 5.204873 35 H 4.568317 3.785087 4.038302 5.585154 4.946279 36 H 3.396170 2.928900 5.316704 4.171100 3.783025 37 H 4.569529 4.563026 4.304025 5.522358 5.512919 38 H 3.951595 2.852328 4.886365 4.998586 4.160441 39 H 3.342384 1.079655 6.513594 3.859626 2.143434 40 H 2.146634 3.858843 8.634548 1.078866 3.402331 41 H 3.828417 2.159640 8.835633 3.390837 1.079592 42 H 3.340822 4.695641 7.053235 4.005879 5.210044 43 H 7.541148 8.248972 2.209672 8.886194 9.510330 44 H 5.386726 4.657633 8.077631 5.852596 5.169725 45 H 9.213596 9.455117 2.733169 10.580003 10.799348 46 H 7.310208 6.524871 2.657119 8.552326 7.877558 47 H 11.208048 11.074635 4.641875 12.569052 12.451859 48 H 9.724099 8.723478 4.614132 10.936903 10.039582 21 22 23 24 25 21 C 0.000000 22 C 6.788441 0.000000 23 C 4.759727 8.798918 0.000000 24 C 7.877322 2.532907 9.733132 0.000000 25 C 2.085947 7.654055 5.203264 8.104328 0.000000 26 C 8.916014 3.022355 11.033285 1.398670 9.217650 27 C 8.089012 3.763157 9.676981 1.398555 7.974712 28 C 9.990281 4.401452 12.126446 2.417040 10.088036 29 C 9.257283 4.942763 10.901486 2.417513 8.962029 30 C 10.149260 5.204068 12.071450 2.792341 9.975525 31 C 11.400656 6.607770 13.334876 4.219417 11.083472 32 H 4.766671 4.223530 4.825082 5.677397 5.908192 33 H 3.240655 3.777711 6.089315 4.640487 3.879630 34 H 2.642884 4.397036 5.189547 5.918239 4.125825 35 H 6.312976 4.840210 5.712256 4.817610 6.492134 36 H 5.972726 5.788749 4.304017 6.340182 6.422649 37 H 6.863268 4.694686 5.912622 5.333573 7.509524 38 H 3.745479 5.586776 5.047664 5.582346 3.224819 39 H 4.674566 7.180799 3.363897 7.311447 4.226523 40 H 4.578179 8.499666 2.156050 9.953856 5.807780 41 H 5.641122 9.352654 2.136383 9.736372 5.286014 42 H 1.077157 6.814874 4.890896 8.219579 3.142395 43 H 7.503748 1.076274 9.766005 2.938824 8.436778 44 H 3.126632 8.502576 5.728844 8.715320 1.076992 45 H 9.028860 2.725854 11.282296 2.155896 9.550370 46 H 7.488598 4.021854 8.769726 2.138717 7.268686 47 H 10.836007 5.061471 13.116128 3.396967 10.992591 48 H 9.611752 5.880543 11.047206 3.397644 9.098831 26 27 28 29 30 26 C 0.000000 27 C 2.409024 0.000000 28 C 1.381177 2.782145 0.000000 29 C 2.782223 1.382028 2.420784 0.000000 30 C 2.405038 2.404777 1.398807 1.397586 0.000000 31 C 3.709184 3.710009 2.447127 2.447446 1.427077 32 H 6.799022 6.115518 8.059252 7.489476 8.365579 33 H 5.704160 4.961769 6.804887 6.193899 7.020385 34 H 6.923488 6.414359 8.154874 7.726272 8.513654 35 H 6.160529 4.576602 7.086207 5.755783 6.917066 36 H 7.642866 6.269873 8.683010 7.497087 8.623400 37 H 6.506152 5.480011 7.582408 6.718418 7.678946 38 H 6.890981 5.258771 7.749216 6.335282 7.511039 39 H 8.693150 6.905780 9.570621 7.974461 9.255240 40 H 11.122420 10.197092 12.349959 11.520344 12.537031 41 H 11.112620 9.374361 12.033722 10.442242 11.732950 42 H 9.192256 8.588350 10.346336 9.812281 10.632928 43 H 2.914972 4.305616 4.247236 5.304341 5.284178 44 H 9.832018 8.444451 10.600561 9.322653 10.370454 45 H 1.080822 3.393697 2.126207 3.862971 3.379435 46 H 3.382590 1.079733 3.861772 2.142281 3.388237 47 H 2.140818 3.862420 1.080293 3.398644 2.151201 48 H 3.862624 2.141880 3.398800 1.080416 2.149956 31 32 33 34 35 31 C 0.000000 32 H 9.762313 0.000000 33 H 8.336595 3.322920 0.000000 34 H 9.882012 2.564133 1.773310 0.000000 35 H 8.152787 3.051469 4.234668 4.681292 0.000000 36 H 9.892227 2.505496 4.715723 4.515809 1.771109 37 H 8.977212 2.479733 4.892193 4.822026 1.768474 38 H 8.680977 4.021815 2.537346 3.479590 3.448754 39 H 10.399927 4.268695 4.488079 4.652622 3.443763 40 H 13.889036 4.517510 6.117539 4.701385 6.470252 41 H 12.869179 5.757414 6.553660 6.207057 5.491255 42 H 11.930871 4.683583 3.633841 2.541413 6.704087 43 H 6.617695 5.157898 4.593302 5.157152 5.898473 44 H 11.390191 6.842700 4.766419 5.173776 7.101916 45 H 4.571247 6.834683 5.883214 6.908695 6.640649 46 H 4.586718 5.540910 4.499246 5.940236 3.699416 47 H 2.666410 8.937821 7.678721 8.977911 8.109861 48 H 2.667074 8.011804 6.698544 8.277955 5.958651 36 37 38 39 40 36 H 0.000000 37 H 1.768074 0.000000 38 H 3.929425 4.789562 0.000000 39 H 3.042558 4.595910 2.392551 0.000000 40 H 4.996998 6.194609 5.969208 4.938412 0.000000 41 H 4.428321 6.194146 4.716981 2.495316 4.285116 42 H 6.207437 6.987472 4.557002 5.340326 4.218464 43 H 6.831421 5.668815 6.561125 8.232357 9.337366 44 H 7.099457 8.264367 3.742590 4.584525 6.575375 45 H 7.973521 6.745441 7.395282 9.197393 11.164681 46 H 5.418747 4.839864 4.379694 5.894361 9.437305 47 H 9.675293 8.506352 8.765897 10.623190 13.252953 48 H 7.721516 7.105097 6.444885 7.951180 11.855018 41 42 43 44 45 41 H 0.000000 42 H 6.129854 0.000000 43 H 10.391486 7.461020 0.000000 44 H 5.482585 4.154865 9.288807 0.000000 45 H 11.555262 9.184748 2.256556 10.242581 0.000000 46 H 8.357492 8.049310 4.770459 7.710427 4.280881 47 H 13.081817 11.146781 4.698095 11.513335 2.450365 48 H 10.379960 10.253860 6.321573 9.348762 4.943349 46 47 48 46 H 0.000000 47 H 4.942061 0.000000 48 H 2.476034 4.289581 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896559 0.0622547 0.0604168 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.5718043872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.5319738163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000368 0.000440 0.000212 Rot= 1.000000 -0.000006 -0.000010 0.000045 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1346 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2435 916. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519544 A.U. after 8 cycles NFock= 8 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 0.000052182 -0.000004646 0.000035467 2 9 0.000014369 -0.000035943 -0.000008636 3 9 -0.000045620 -0.000007980 -0.000016704 4 8 -0.000001485 0.000026821 -0.000005258 5 7 -0.000010398 0.000032099 0.000013268 6 7 -0.000007544 0.000031801 -0.000063000 7 7 -0.000009248 -0.000050270 0.000047019 8 7 -0.000082887 0.000078430 0.000006630 9 7 0.000071479 0.000021098 0.000019597 10 6 -0.000032338 -0.000007235 0.000057607 11 6 -0.000018097 -0.000030916 -0.000040159 12 6 0.000010538 -0.000032548 0.000014211 13 6 0.000021459 -0.000004348 0.000044471 14 6 0.000006660 0.000028362 0.000047070 15 6 -0.000023462 -0.000011676 -0.000011355 16 6 0.000036639 -0.000000735 -0.000053699 17 6 -0.000008782 -0.000012429 -0.000016358 18 6 0.000048152 0.000006774 0.000002399 19 6 -0.000054400 -0.000009898 -0.000027355 20 6 0.000017710 0.000023202 -0.000018118 21 6 0.000047817 -0.000023753 -0.000007581 22 6 -0.000040538 -0.000015555 -0.000023021 23 6 0.000061599 -0.000006151 0.000076682 24 6 -0.000057055 0.000010183 -0.000023424 25 6 0.000036711 0.000004130 -0.000029065 26 6 -0.000029299 -0.000005534 0.000034151 27 6 0.000001492 -0.000045895 0.000083247 28 6 0.000064200 0.000017557 -0.000031256 29 6 0.000019170 0.000030866 -0.000073667 30 6 0.000022814 -0.000007529 0.000090764 31 6 -0.000105486 -0.000014404 -0.000062286 32 1 -0.000023506 0.000028118 -0.000009453 33 1 -0.000012166 -0.000006881 -0.000008065 34 1 0.000025380 0.000015323 0.000031171 35 1 0.000007085 -0.000001467 -0.000021876 36 1 0.000005531 -0.000000983 -0.000002119 37 1 0.000010754 -0.000001319 -0.000005021 38 1 -0.000014992 -0.000018918 -0.000020025 39 1 -0.000004027 0.000007467 -0.000011748 40 1 0.000005794 -0.000001745 0.000001529 41 1 0.000012808 -0.000001241 0.000000912 42 1 0.000015905 -0.000008651 -0.000013730 43 1 -0.000016419 -0.000018944 0.000003589 44 1 -0.000007410 0.000003992 0.000012676 45 1 0.000006145 0.000014619 -0.000019953 46 1 0.000003192 0.000009443 -0.000013523 47 1 -0.000015002 -0.000000774 -0.000003152 48 1 -0.000005420 -0.000001911 0.000017145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105486 RMS 0.000031512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103761 RMS 0.000022301 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= -5.19D-07 DEPred=-9.59D-07 R= 5.41D-01 Trust test= 5.41D-01 RLast= 1.42D-02 DXMaxT set to 4.71D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00092 0.00343 0.00435 0.00550 0.00737 Eigenvalues --- 0.01034 0.01068 0.01312 0.01514 0.01693 Eigenvalues --- 0.01734 0.01751 0.01787 0.01846 0.02022 Eigenvalues --- 0.02113 0.02121 0.02175 0.02182 0.02190 Eigenvalues --- 0.02221 0.02225 0.02228 0.02237 0.02256 Eigenvalues --- 0.02261 0.02284 0.02290 0.02313 0.02318 Eigenvalues --- 0.02330 0.02367 0.02447 0.02522 0.02546 Eigenvalues --- 0.02583 0.02903 0.03954 0.04818 0.04986 Eigenvalues --- 0.05509 0.05673 0.05726 0.05774 0.05883 Eigenvalues --- 0.06429 0.07168 0.08069 0.09293 0.12636 Eigenvalues --- 0.15320 0.15718 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16011 0.16068 0.16331 0.16812 Eigenvalues --- 0.17614 0.18287 0.18980 0.22022 0.22370 Eigenvalues --- 0.22488 0.22712 0.23114 0.23629 0.23929 Eigenvalues --- 0.24259 0.24554 0.24855 0.24901 0.24987 Eigenvalues --- 0.24996 0.25001 0.25420 0.25529 0.25995 Eigenvalues --- 0.27300 0.27766 0.29024 0.29530 0.29979 Eigenvalues --- 0.30837 0.32561 0.33201 0.33840 0.34866 Eigenvalues --- 0.34963 0.34974 0.35074 0.35247 0.35452 Eigenvalues --- 0.35844 0.35934 0.35954 0.35986 0.36036 Eigenvalues --- 0.36087 0.36146 0.36296 0.36383 0.36477 Eigenvalues --- 0.36593 0.40876 0.41285 0.42137 0.42915 Eigenvalues --- 0.43448 0.44043 0.45484 0.45978 0.46620 Eigenvalues --- 0.47117 0.47338 0.47962 0.48075 0.48255 Eigenvalues --- 0.48453 0.48853 0.49461 0.49834 0.52908 Eigenvalues --- 0.53293 0.53524 0.55644 0.56954 0.60296 Eigenvalues --- 0.63018 0.65802 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.55636168D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57478 0.87121 -0.13371 -0.45210 -0.03048 RFO-DIIS coefs: 0.03664 0.14712 -0.02375 0.01030 Iteration 1 RMS(Cart)= 0.00171227 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29586 0.00002 0.00014 0.00000 0.00014 3.29600 R2 3.23381 -0.00005 0.00009 -0.00014 -0.00005 3.23376 R3 2.55628 0.00000 0.00004 -0.00002 0.00002 2.55631 R4 2.53104 0.00005 -0.00011 0.00009 -0.00002 2.53101 R5 2.65600 0.00002 0.00001 -0.00005 -0.00004 2.65596 R6 1.83605 -0.00001 -0.00003 0.00001 -0.00002 1.83603 R7 2.55131 -0.00004 0.00004 -0.00008 -0.00005 2.55126 R8 2.72989 0.00004 -0.00024 0.00023 -0.00001 2.72988 R9 2.53121 -0.00002 0.00006 -0.00004 0.00002 2.53123 R10 2.44624 0.00003 -0.00008 0.00007 -0.00002 2.44623 R11 2.59906 0.00003 0.00003 0.00002 0.00005 2.59911 R12 2.49524 0.00001 -0.00004 0.00005 0.00001 2.49525 R13 2.49480 0.00008 -0.00009 0.00012 0.00003 2.49483 R14 2.55456 0.00003 0.00005 -0.00001 0.00004 2.55459 R15 2.19080 0.00006 -0.00001 0.00003 0.00002 2.19082 R16 2.93614 -0.00003 0.00015 -0.00011 0.00004 2.93617 R17 2.91667 0.00005 -0.00022 0.00025 0.00003 2.91670 R18 2.88462 -0.00004 0.00012 -0.00010 0.00001 2.88463 R19 2.88395 -0.00004 0.00014 -0.00016 -0.00001 2.88393 R20 2.83452 -0.00002 0.00006 -0.00009 -0.00002 2.83450 R21 2.06109 -0.00000 0.00010 -0.00011 -0.00001 2.06108 R22 2.05717 -0.00001 0.00003 -0.00004 -0.00002 2.05715 R23 2.05147 0.00001 -0.00003 0.00001 -0.00002 2.05146 R24 2.62644 -0.00004 -0.00011 0.00006 -0.00004 2.62639 R25 2.63072 0.00001 0.00010 -0.00003 0.00007 2.63079 R26 2.05397 0.00002 -0.00002 0.00005 0.00003 2.05400 R27 2.05739 -0.00000 -0.00005 0.00001 -0.00003 2.05736 R28 2.05693 0.00000 -0.00002 0.00002 -0.00000 2.05692 R29 2.60819 0.00002 -0.00005 0.00004 -0.00001 2.60819 R30 2.62306 -0.00002 -0.00001 -0.00003 -0.00004 2.62302 R31 2.04025 0.00001 -0.00003 0.00003 0.00000 2.04025 R32 2.58601 0.00000 -0.00003 0.00002 -0.00002 2.58599 R33 2.77139 -0.00003 0.00007 -0.00008 -0.00001 2.77138 R34 2.61433 -0.00004 0.00009 -0.00009 0.00000 2.61433 R35 2.03876 -0.00000 0.00002 -0.00001 0.00001 2.03877 R36 2.61182 0.00003 0.00003 0.00001 0.00004 2.61187 R37 2.04013 -0.00001 0.00003 -0.00002 0.00001 2.04014 R38 2.03553 -0.00002 0.00001 -0.00003 -0.00002 2.03551 R39 2.03386 -0.00001 0.00003 -0.00003 0.00000 2.03387 R40 2.64310 0.00002 0.00000 0.00002 0.00003 2.64313 R41 2.64289 -0.00004 0.00016 -0.00013 0.00003 2.64292 R42 2.03522 -0.00000 0.00000 -0.00001 -0.00001 2.03521 R43 2.61005 0.00004 -0.00007 0.00008 0.00001 2.61006 R44 2.04246 -0.00002 0.00002 -0.00005 -0.00003 2.04243 R45 2.61165 0.00003 -0.00009 0.00007 -0.00002 2.61164 R46 2.04040 0.00000 -0.00004 0.00002 -0.00002 2.04038 R47 2.64336 -0.00002 0.00010 -0.00008 0.00002 2.64338 R48 2.04146 -0.00001 0.00002 -0.00003 -0.00001 2.04145 R49 2.64106 0.00001 0.00001 0.00002 0.00002 2.64108 R50 2.04169 -0.00002 0.00004 -0.00005 -0.00001 2.04168 R51 2.69679 -0.00001 -0.00005 0.00000 -0.00005 2.69674 A1 1.55963 -0.00001 0.00003 -0.00007 -0.00004 1.55959 A2 1.86545 0.00001 -0.00007 0.00006 -0.00001 1.86544 A3 2.09284 -0.00006 -0.00017 0.00014 -0.00003 2.09281 A4 1.91239 -0.00001 0.00016 -0.00020 -0.00004 1.91235 A5 2.26873 0.00008 -0.00001 0.00014 0.00013 2.26886 A6 1.95444 -0.00004 0.00012 -0.00014 -0.00002 1.95442 A7 1.78981 0.00004 -0.00006 0.00011 0.00005 1.78986 A8 1.79135 -0.00005 0.00021 -0.00026 -0.00005 1.79130 A9 1.87205 0.00003 0.00058 -0.00063 -0.00005 1.87200 A10 1.89726 -0.00003 0.00002 0.00002 0.00004 1.89730 A11 1.92984 -0.00002 0.00039 -0.00042 -0.00003 1.92981 A12 1.92113 0.00000 -0.00055 0.00053 -0.00002 1.92111 A13 1.91143 -0.00005 -0.00021 0.00010 -0.00011 1.91132 A14 1.93122 0.00007 -0.00020 0.00037 0.00017 1.93139 A15 1.93786 0.00003 0.00024 -0.00016 0.00008 1.93794 A16 1.94733 -0.00000 -0.00010 0.00004 -0.00006 1.94727 A17 1.85431 -0.00003 -0.00024 0.00013 -0.00012 1.85419 A18 1.92288 -0.00003 0.00013 -0.00023 -0.00010 1.92278 A19 1.91459 0.00001 -0.00001 0.00010 0.00010 1.91469 A20 1.88478 0.00002 -0.00005 0.00014 0.00010 1.88487 A21 1.92893 0.00001 -0.00034 0.00039 0.00006 1.92898 A22 1.90246 -0.00003 0.00010 -0.00025 -0.00015 1.90230 A23 1.88106 0.00001 0.00012 0.00002 0.00014 1.88120 A24 1.88979 -0.00002 0.00017 -0.00021 -0.00004 1.88975 A25 1.95352 0.00003 -0.00013 0.00021 0.00008 1.95359 A26 1.90758 -0.00001 0.00008 -0.00017 -0.00009 1.90749 A27 2.13917 0.00001 -0.00020 0.00027 0.00007 2.13924 A28 2.11034 -0.00001 0.00020 -0.00025 -0.00005 2.11029 A29 2.03368 -0.00000 0.00000 -0.00002 -0.00002 2.03366 A30 1.91497 0.00002 -0.00004 0.00010 0.00006 1.91503 A31 1.93012 0.00000 0.00007 -0.00007 0.00000 1.93013 A32 1.92222 -0.00000 -0.00004 0.00001 -0.00003 1.92219 A33 1.90223 -0.00001 0.00005 -0.00005 0.00001 1.90223 A34 1.89838 -0.00001 -0.00001 -0.00003 -0.00004 1.89834 A35 1.89543 0.00000 -0.00003 0.00003 -0.00001 1.89543 A36 1.98661 0.00002 -0.00011 0.00012 0.00001 1.98662 A37 2.11816 -0.00001 0.00011 -0.00008 0.00003 2.11819 A38 2.17840 -0.00001 -0.00000 -0.00004 -0.00004 2.17836 A39 2.07526 -0.00002 -0.00012 0.00013 0.00001 2.07527 A40 2.04803 0.00000 0.00011 -0.00015 -0.00004 2.04799 A41 2.15987 0.00002 0.00001 0.00002 0.00003 2.15990 A42 2.12918 -0.00001 -0.00000 0.00001 0.00001 2.12918 A43 2.05832 0.00002 -0.00010 0.00008 -0.00002 2.05830 A44 2.09567 -0.00001 0.00011 -0.00009 0.00001 2.09568 A45 1.99997 -0.00000 -0.00002 0.00001 -0.00001 1.99996 A46 2.07393 0.00001 -0.00000 0.00005 0.00005 2.07399 A47 2.20927 -0.00001 0.00002 -0.00006 -0.00004 2.20923 A48 2.04435 -0.00002 0.00004 -0.00004 -0.00000 2.04435 A49 2.11393 0.00000 0.00000 -0.00000 0.00000 2.11393 A50 2.12490 0.00002 -0.00004 0.00005 0.00000 2.12490 A51 2.06739 -0.00000 0.00001 -0.00000 0.00000 2.06740 A52 2.12286 -0.00001 0.00005 -0.00006 -0.00001 2.12284 A53 2.09294 0.00001 -0.00006 0.00007 0.00001 2.09295 A54 1.92650 0.00003 -0.00024 0.00029 0.00005 1.92655 A55 2.14118 -0.00003 0.00007 -0.00021 -0.00014 2.14105 A56 2.21549 0.00000 0.00016 -0.00008 0.00009 2.21557 A57 1.92412 0.00003 -0.00003 0.00009 0.00006 1.92418 A58 2.10854 -0.00004 0.00008 -0.00015 -0.00007 2.10846 A59 2.25053 0.00001 -0.00004 0.00006 0.00001 2.25054 A60 2.06750 0.00000 0.00003 -0.00001 0.00001 2.06752 A61 2.08379 -0.00001 0.00003 -0.00003 0.00000 2.08379 A62 2.13189 0.00001 -0.00006 0.00005 -0.00002 2.13188 A63 2.12503 0.00001 -0.00005 0.00002 -0.00003 2.12500 A64 2.08283 0.00000 -0.00000 0.00004 0.00003 2.08287 A65 2.07533 -0.00001 0.00006 -0.00006 -0.00000 2.07532 A66 2.00449 -0.00000 -0.00009 0.00008 -0.00000 2.00449 A67 2.12291 0.00001 -0.00001 0.00002 0.00001 2.12292 A68 2.15577 -0.00001 0.00010 -0.00011 -0.00001 2.15576 A69 2.10830 0.00001 -0.00005 0.00005 0.00000 2.10830 A70 2.09888 0.00000 0.00003 -0.00000 0.00003 2.09891 A71 2.07598 -0.00001 0.00002 -0.00005 -0.00003 2.07595 A72 2.10806 0.00002 -0.00003 0.00005 0.00003 2.10809 A73 2.07246 0.00000 0.00002 0.00002 0.00003 2.07249 A74 2.10266 -0.00003 0.00001 -0.00007 -0.00006 2.10260 A75 2.09078 -0.00001 0.00000 -0.00003 -0.00003 2.09075 A76 2.10073 -0.00000 -0.00003 0.00001 -0.00002 2.10071 A77 2.09167 0.00001 0.00002 0.00002 0.00005 2.09171 A78 2.09087 -0.00001 -0.00003 -0.00002 -0.00004 2.09083 A79 2.10105 0.00000 0.00001 -0.00001 -0.00000 2.10105 A80 2.09126 0.00001 0.00002 0.00002 0.00005 2.09130 A81 2.09302 0.00001 0.00005 0.00000 0.00005 2.09307 A82 2.09411 0.00001 -0.00003 0.00000 -0.00003 2.09409 A83 2.09606 -0.00002 -0.00002 -0.00000 -0.00003 2.09603 A84 3.14247 -0.00010 -0.00032 -0.00076 -0.00108 3.14139 A85 3.14201 -0.00001 -0.00046 0.00044 -0.00002 3.14199 D1 0.00549 0.00000 0.00037 -0.00035 0.00002 0.00551 D2 -3.12919 -0.00000 -0.00000 -0.00010 -0.00010 -3.12930 D3 -0.00508 -0.00000 -0.00035 0.00033 -0.00002 -0.00510 D4 3.13446 0.00001 -0.00006 0.00028 0.00022 3.13467 D5 -2.88081 -0.00004 0.00013 -0.00054 -0.00040 -2.88122 D6 -0.80407 -0.00004 -0.00019 -0.00025 -0.00044 -0.80451 D7 1.31917 0.00002 -0.00018 -0.00004 -0.00022 1.31895 D8 3.02527 0.00002 0.00076 -0.00055 0.00021 3.02548 D9 0.01508 0.00000 0.00098 -0.00116 -0.00018 0.01490 D10 -1.01383 0.00003 -0.00008 -0.00010 -0.00018 -1.01401 D11 1.06109 -0.00001 -0.00001 -0.00028 -0.00029 1.06080 D12 3.12963 -0.00003 0.00022 -0.00062 -0.00040 3.12923 D13 1.96592 0.00004 -0.00034 0.00062 0.00028 1.96620 D14 -2.24235 -0.00000 -0.00027 0.00044 0.00017 -2.24217 D15 -0.17381 -0.00002 -0.00004 0.00010 0.00006 -0.17375 D16 -0.02156 -0.00000 -0.00101 0.00118 0.00017 -0.02139 D17 3.12551 -0.00000 -0.00045 0.00043 -0.00002 3.12549 D18 -3.01436 -0.00001 -0.00075 0.00049 -0.00026 -3.01462 D19 0.13271 -0.00000 -0.00019 -0.00026 -0.00045 0.13226 D20 -0.00422 -0.00000 -0.00028 0.00026 -0.00002 -0.00424 D21 3.13018 0.00000 0.00011 0.00000 0.00012 3.13030 D22 0.00015 -0.00000 -0.00001 0.00001 -0.00000 0.00015 D23 -3.13668 -0.00000 0.00015 -0.00020 -0.00005 -3.13673 D24 -0.00419 -0.00000 -0.00065 0.00080 0.00015 -0.00405 D25 3.13195 -0.00000 -0.00021 0.00025 0.00004 3.13198 D26 0.01753 0.00000 0.00056 -0.00063 -0.00007 0.01746 D27 -3.12983 -0.00000 -0.00003 0.00016 0.00013 -3.12970 D28 -0.00817 0.00000 0.00007 -0.00013 -0.00005 -0.00822 D29 3.13899 0.00000 -0.00038 0.00044 0.00006 3.13905 D30 -0.91745 0.00002 0.00056 0.00053 0.00109 -0.91636 D31 1.23490 -0.00000 0.00084 0.00014 0.00099 1.23588 D32 -2.99823 0.00000 0.00059 0.00041 0.00100 -2.99723 D33 -2.97875 0.00004 0.00051 0.00058 0.00109 -2.97766 D34 -0.82640 0.00002 0.00079 0.00019 0.00098 -0.82542 D35 1.22366 0.00003 0.00054 0.00046 0.00100 1.22466 D36 1.17753 -0.00002 0.00125 -0.00029 0.00096 1.17849 D37 -2.95331 -0.00004 0.00153 -0.00067 0.00085 -2.95245 D38 -0.90325 -0.00003 0.00127 -0.00040 0.00087 -0.90238 D39 1.28955 -0.00005 -0.00055 -0.00024 -0.00079 1.28876 D40 -0.79305 -0.00001 -0.00058 -0.00003 -0.00061 -0.79366 D41 -2.89683 -0.00000 -0.00072 0.00020 -0.00052 -2.89735 D42 -2.94795 -0.00003 -0.00016 -0.00068 -0.00084 -2.94879 D43 1.25264 0.00001 -0.00019 -0.00048 -0.00067 1.25197 D44 -0.85115 0.00001 -0.00033 -0.00025 -0.00058 -0.85172 D45 -0.83284 -0.00005 -0.00092 0.00004 -0.00088 -0.83372 D46 -2.91544 -0.00001 -0.00095 0.00024 -0.00071 -2.91615 D47 1.26396 -0.00001 -0.00109 0.00047 -0.00062 1.26334 D48 -3.03480 -0.00004 -0.00093 -0.00057 -0.00149 -3.03629 D49 0.10733 -0.00002 -0.00056 -0.00060 -0.00116 0.10617 D50 1.18912 -0.00003 -0.00174 0.00040 -0.00134 1.18778 D51 -1.95194 -0.00001 -0.00137 0.00036 -0.00100 -1.95294 D52 -0.93172 -0.00004 -0.00078 -0.00057 -0.00135 -0.93307 D53 2.21041 -0.00003 -0.00041 -0.00060 -0.00101 2.20940 D54 1.12813 0.00000 0.00037 -0.00061 -0.00024 1.12789 D55 -0.97077 -0.00000 0.00029 -0.00057 -0.00029 -0.97105 D56 -3.06588 0.00000 0.00031 -0.00057 -0.00027 -3.06615 D57 -1.03819 0.00000 0.00023 -0.00038 -0.00015 -1.03834 D58 -3.13709 -0.00000 0.00014 -0.00034 -0.00020 -3.13729 D59 1.05098 -0.00000 0.00016 -0.00035 -0.00018 1.05080 D60 -3.11079 -0.00001 0.00021 -0.00048 -0.00027 -3.11106 D61 1.07350 -0.00001 0.00012 -0.00044 -0.00032 1.07318 D62 -1.02162 -0.00001 0.00015 -0.00044 -0.00030 -1.02192 D63 1.85010 -0.00001 -0.00115 0.00075 -0.00040 1.84970 D64 -1.28379 -0.00001 -0.00157 0.00102 -0.00054 -1.28433 D65 -2.27225 0.00001 -0.00081 0.00041 -0.00040 -2.27265 D66 0.87705 0.00001 -0.00123 0.00068 -0.00055 0.87650 D67 -0.18149 0.00001 -0.00077 0.00049 -0.00028 -0.18178 D68 2.96781 0.00001 -0.00119 0.00076 -0.00043 2.96738 D69 0.00603 -0.00001 -0.00022 0.00033 0.00011 0.00615 D70 3.13923 0.00001 0.00016 0.00003 0.00019 3.13942 D71 -3.13608 -0.00003 -0.00057 0.00036 -0.00021 -3.13629 D72 -0.00288 -0.00001 -0.00020 0.00006 -0.00013 -0.00301 D73 -3.14127 -0.00000 -0.00022 0.00003 -0.00019 -3.14146 D74 0.00699 -0.00001 -0.00045 0.00016 -0.00030 0.00669 D75 0.00083 0.00001 0.00013 -0.00000 0.00013 0.00096 D76 -3.13410 0.00001 -0.00011 0.00012 0.00002 -3.13408 D77 3.13605 0.00002 0.00050 -0.00034 0.00015 3.13620 D78 -0.00244 0.00002 0.00039 -0.00029 0.00010 -0.00233 D79 0.00273 0.00000 0.00013 -0.00005 0.00008 0.00281 D80 -3.13575 -0.00000 0.00002 0.00001 0.00003 -3.13572 D81 0.00119 -0.00001 0.00000 -0.00007 -0.00007 0.00112 D82 -3.14092 -0.00000 -0.00013 0.00014 0.00000 -3.14092 D83 3.13598 -0.00000 0.00024 -0.00020 0.00004 3.13602 D84 -0.00614 0.00000 0.00011 0.00001 0.00011 -0.00602 D85 0.00396 0.00000 0.00028 -0.00026 0.00002 0.00398 D86 -3.13536 -0.00001 -0.00004 -0.00021 -0.00025 -3.13561 D87 3.14036 0.00000 0.00012 -0.00004 0.00007 3.14044 D88 0.00104 -0.00000 -0.00021 0.00001 -0.00019 0.00085 D89 -3.03368 -0.00002 -0.00046 -0.00090 -0.00136 -3.03504 D90 0.10808 -0.00003 -0.00025 -0.00117 -0.00142 0.10666 D91 0.11330 -0.00002 -0.00029 -0.00113 -0.00142 0.11189 D92 -3.02812 -0.00003 -0.00008 -0.00140 -0.00148 -3.02960 D93 -3.14149 -0.00000 -0.00000 -0.00004 -0.00004 -3.14153 D94 -0.00051 0.00000 0.00002 -0.00003 -0.00001 -0.00052 D95 -0.00303 0.00000 0.00010 -0.00010 0.00001 -0.00302 D96 3.13796 0.00001 0.00012 -0.00008 0.00004 3.13800 D97 3.13961 0.00001 -0.00006 0.00010 0.00004 3.13965 D98 -0.00137 -0.00000 -0.00008 0.00008 0.00001 -0.00136 D99 -0.00147 -0.00000 0.00007 -0.00010 -0.00003 -0.00150 D100 3.14074 -0.00001 0.00005 -0.00012 -0.00006 3.14067 D101 -3.13754 -0.00001 0.00015 -0.00024 -0.00010 -3.13764 D102 0.01233 -0.00001 0.00008 -0.00029 -0.00021 0.01212 D103 0.00389 -0.00000 -0.00006 0.00003 -0.00004 0.00385 D104 -3.12943 -0.00000 -0.00013 -0.00002 -0.00015 -3.12957 D105 3.13860 0.00001 -0.00014 0.00023 0.00009 3.13868 D106 -0.00100 0.00000 -0.00010 0.00019 0.00009 -0.00090 D107 -0.00284 0.00000 0.00007 -0.00004 0.00003 -0.00281 D108 3.14076 -0.00000 0.00010 -0.00007 0.00003 3.14079 D109 -0.00241 0.00000 0.00002 -0.00001 0.00001 -0.00240 D110 -3.13983 0.00000 -0.00002 -0.00000 -0.00002 -3.13986 D111 3.13101 0.00000 0.00008 0.00004 0.00012 3.13113 D112 -0.00641 0.00000 0.00004 0.00005 0.00009 -0.00632 D113 0.00033 0.00000 -0.00003 0.00003 -0.00000 0.00033 D114 -3.14018 -0.00000 0.00001 -0.00004 -0.00004 -3.14022 D115 3.13989 0.00000 -0.00007 0.00006 -0.00001 3.13988 D116 -0.00062 -0.00000 -0.00003 -0.00001 -0.00004 -0.00066 D117 -0.00016 0.00000 0.00002 -0.00000 0.00001 -0.00014 D118 -3.13986 0.00000 -0.00002 0.00004 0.00001 -3.13985 D119 3.13728 0.00000 0.00006 -0.00001 0.00005 3.13733 D120 -0.00242 0.00000 0.00002 0.00003 0.00005 -0.00237 D121 0.00119 -0.00000 -0.00001 -0.00001 -0.00002 0.00117 D122 3.14090 -0.00000 0.00003 -0.00005 -0.00002 3.14088 D123 -3.14148 0.00000 -0.00005 0.00006 0.00002 -3.14146 D124 -0.00177 0.00000 -0.00001 0.00002 0.00002 -0.00176 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.007149 0.000006 NO RMS Displacement 0.001712 0.000004 NO Predicted change in Energy=-5.843872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741259 -1.573400 2.605846 2 9 0 -3.556070 -0.933521 1.738073 3 9 0 -6.925927 -0.954465 -1.500166 4 8 0 -0.781430 0.305931 -1.218936 5 7 0 -2.175502 1.986842 0.802075 6 7 0 1.561293 -1.047757 0.240873 7 7 0 -1.966179 2.724975 -0.308795 8 7 0 -3.787518 3.460030 0.792840 9 7 0 8.649033 0.792458 -1.744033 10 6 0 -1.501317 -0.188448 -0.117704 11 6 0 -0.865304 -1.550638 0.274828 12 6 0 -1.370424 0.813144 1.049308 13 6 0 -2.967870 -0.397773 -0.485879 14 6 0 -0.773507 -2.480354 -0.931908 15 6 0 0.489666 -1.369133 0.892050 16 6 0 -3.929233 -0.762817 0.449076 17 6 0 -3.407391 -0.229210 -1.796033 18 6 0 2.653696 -0.938184 1.069336 19 6 0 -5.261319 -0.956020 0.143874 20 6 0 -4.735293 -0.413510 -2.155712 21 6 0 -3.270518 2.428574 1.434518 22 6 0 2.394040 -1.186134 2.389847 23 6 0 -5.639406 -0.773910 -1.174383 24 6 0 3.949192 -0.573149 0.486912 25 6 0 -2.957993 3.595608 -0.265914 26 6 0 5.122762 -0.566792 1.247838 27 6 0 4.018032 -0.221161 -0.864890 28 6 0 6.331769 -0.215135 0.680114 29 6 0 5.222565 0.131214 -1.443603 30 6 0 6.388192 0.136831 -0.672523 31 6 0 7.635530 0.498793 -1.263798 32 1 0 -1.522392 -1.988487 1.027225 33 1 0 -0.326134 1.110114 1.128764 34 1 0 -1.693400 0.382029 1.991816 35 1 0 -0.094555 -2.059040 -1.668749 36 1 0 -1.753058 -2.613472 -1.388027 37 1 0 -0.397534 -3.455018 -0.626207 38 1 0 -1.015042 1.244571 -1.310364 39 1 0 -2.678074 0.047472 -2.542493 40 1 0 -5.973160 -1.234213 0.905355 41 1 0 -5.069641 -0.281799 -3.173745 42 1 0 -3.639809 1.978716 2.340881 43 1 0 3.068440 -1.161128 3.228254 44 1 0 -3.078254 4.352584 -1.022504 45 1 0 5.096546 -0.845774 2.291689 46 1 0 3.110625 -0.227679 -1.450014 47 1 0 7.234172 -0.214180 1.273991 48 1 0 5.268043 0.403234 -2.488221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430520 0.000000 3 F 8.719412 4.673604 0.000000 4 O 4.525420 4.240138 6.278736 0.000000 5 N 4.943319 3.363120 6.043023 2.975464 0.000000 6 N 2.557705 5.333110 8.664457 3.074388 4.846378 7 N 5.856738 4.483527 6.289415 2.843195 1.350071 8 N 7.009439 4.500036 5.881773 4.799182 2.183796 9 N 9.330147 12.808927 15.674520 9.457594 11.183908 10 C 3.790114 2.867238 5.650166 1.405475 2.456095 11 C 2.831114 3.124442 6.343278 2.384368 3.808985 12 C 3.546492 2.881368 6.363008 2.397730 1.444591 13 C 4.969759 2.361984 4.123700 2.411035 2.823661 14 C 3.953832 4.155015 6.364238 2.801041 4.992807 15 C 1.744168 4.156139 7.802927 2.979561 4.286465 16 C 5.207897 1.352740 3.580007 3.719294 3.280366 17 C 6.196345 3.606670 3.604668 2.741365 3.630234 18 C 2.534123 6.245672 9.918254 4.310928 5.652288 19 C 6.517163 2.334492 2.339613 4.849657 4.314618 20 C 7.349177 4.101530 2.349733 4.126521 4.589414 21 C 5.786378 3.387827 5.780946 4.212125 1.339467 22 C 1.711232 5.991028 10.101863 5.033207 5.785283 23 C 7.459370 3.584434 1.339355 4.976743 4.850440 24 C 3.972559 7.617364 11.061740 5.105045 6.645657 25 C 6.974963 4.988654 6.162064 4.058035 2.083512 26 C 4.696278 8.700399 12.364171 6.458027 7.744961 27 C 4.961029 8.040516 10.986881 4.841282 6.783356 28 C 6.066889 9.970191 13.456104 7.380752 8.788472 29 C 6.275815 9.397933 12.197039 6.010737 7.950964 30 C 6.749848 10.288098 13.384382 7.192402 8.884472 31 C 8.173073 11.675387 14.635705 8.419290 10.136000 32 H 2.790781 2.398771 6.054345 3.295241 4.034908 33 H 3.243817 3.870424 7.398042 2.523034 2.072569 34 H 3.182499 2.294471 6.431135 3.338623 2.055074 35 H 4.382533 4.985510 6.922149 2.503440 5.177303 36 H 4.822281 3.980652 5.433549 3.081487 5.112523 37 H 3.909413 4.682320 7.045316 3.826675 5.900424 38 H 5.134419 4.527017 6.309544 0.971586 2.521911 39 H 6.389402 4.478445 4.487156 2.327201 3.898701 40 H 6.934705 2.574133 2.602413 5.817105 4.980769 41 H 8.296895 5.180888 2.588271 4.749258 5.415710 42 H 5.646369 2.975149 5.844293 4.862184 2.124190 43 H 2.443999 6.793863 11.058392 6.062282 6.579893 44 H 7.929117 5.982642 6.572482 4.657187 3.121024 45 H 4.426812 8.670752 12.606738 6.942731 7.945146 46 H 4.886191 7.423404 10.062957 3.935255 6.157853 47 H 6.766036 10.824146 14.448266 8.410415 9.675184 48 H 7.095659 9.874889 12.309041 6.181964 8.290972 6 7 8 9 10 6 N 0.000000 7 N 5.194102 0.000000 8 N 7.016737 2.251929 0.000000 9 N 7.586983 10.884726 12.969945 0.000000 10 C 3.201026 2.956458 4.400817 10.326506 0.000000 11 C 2.478389 4.453471 5.823613 10.004424 1.553755 12 C 3.565317 2.419601 3.593623 10.401572 1.543449 13 C 4.632922 3.284250 4.146033 11.745299 1.526482 14 C 2.979772 5.376447 6.880929 10.007753 2.538793 15 C 1.294487 4.922898 6.451741 8.842888 2.525398 16 C 5.501855 4.073407 4.239186 12.862402 2.558498 17 C 5.432018 3.607793 4.522969 12.099746 2.539994 18 C 1.375391 6.054851 7.804484 6.845015 4.385806 19 C 6.823918 4.961107 4.700505 14.146352 3.846454 20 C 6.767044 4.574842 4.959491 13.444852 3.829195 21 C 6.070920 2.197339 1.320205 12.444106 3.519698 22 C 2.308832 6.449104 7.896134 7.754272 4.738881 23 C 7.343569 5.146264 5.022520 14.385323 4.310814 24 C 2.447009 6.819266 8.730224 5.378708 5.497418 25 C 6.499355 1.320430 1.351833 12.031856 4.057455 26 C 3.732208 7.969437 9.788535 4.820107 6.773941 27 C 2.818074 6.693261 8.787824 4.821461 5.569791 28 C 4.862473 8.858788 10.766593 3.501635 7.873657 29 C 4.199089 7.726152 9.862266 3.502597 6.860815 30 C 5.053365 8.753645 10.804445 2.586384 7.915680 31 C 6.446101 9.902562 11.978511 1.159332 9.234058 32 H 3.318499 4.919210 5.905258 10.902817 2.133412 33 H 3.001190 2.713688 4.197158 9.429077 2.149651 34 H 3.962716 3.294938 3.911133 11.004133 2.193721 35 H 2.722348 5.314061 7.082198 9.197122 2.807817 36 H 4.011196 5.450613 6.766287 10.951283 2.749152 37 H 3.222381 6.383864 7.830937 10.056389 3.485312 38 H 3.781350 2.024697 4.125330 9.684360 1.926771 39 H 5.188341 3.558823 4.899068 11.379627 2.705553 40 H 7.565995 5.762398 5.179344 14.997840 4.705067 41 H 7.497706 5.184602 5.601689 13.834743 4.699046 42 H 6.373463 3.221602 2.147683 13.004206 3.913359 43 H 3.347954 7.277356 8.619194 7.725488 5.746671 44 H 7.230851 2.096474 2.143638 12.276985 4.891458 45 H 4.092024 8.330357 9.985645 5.620589 7.054718 46 H 2.435581 5.982849 8.137197 5.639246 4.800687 47 H 5.826126 9.787253 11.627940 3.481899 8.845691 48 H 4.826315 7.904071 10.105075 3.483735 7.196782 11 12 13 14 15 11 C 0.000000 12 C 2.538194 0.000000 13 C 2.515662 2.524867 0.000000 14 C 1.526110 3.889557 3.057992 0.000000 15 C 1.499950 2.871758 3.846659 2.481379 0.000000 16 C 3.168388 3.064545 1.389826 3.849111 4.482244 17 C 3.535088 3.651261 1.392155 3.570953 4.869525 18 C 3.659193 4.388746 5.857707 4.257814 2.213632 19 C 4.437981 4.369076 2.442977 4.860181 5.814144 20 C 4.709289 4.806161 2.431537 4.633065 6.123910 21 C 4.792084 2.523561 3.430417 5.994382 5.371763 22 C 3.902497 4.468259 6.135258 4.768900 2.429716 23 C 5.049314 5.068309 2.784353 5.162143 6.495380 24 C 4.917300 5.525976 6.987333 5.287189 3.572960 25 C 5.581719 3.462989 3.999446 6.490981 6.154338 26 C 6.145863 6.641167 8.276030 6.571074 4.715497 27 C 5.187816 5.811144 6.998405 5.297857 4.105367 28 C 7.331145 7.779295 9.374230 7.629861 5.958758 29 C 6.545516 7.081464 8.263189 6.560107 5.486952 30 C 7.507211 7.976103 9.373182 7.629343 6.285572 31 C 8.878723 9.303574 10.669634 8.927339 7.694167 32 H 1.090678 2.805837 2.628548 2.154289 2.109562 33 H 2.845963 1.088598 3.443772 4.163889 2.620730 34 H 2.714588 1.085584 2.893326 4.193757 3.006964 35 H 2.151748 4.155131 3.523482 1.086930 2.715691 36 H 2.163981 4.222406 2.683088 1.088708 3.431755 37 H 2.158087 4.687332 3.996632 1.088476 2.728214 38 H 3.216901 2.424970 2.681531 3.751884 3.734464 39 H 3.711791 3.898364 2.124119 3.551234 4.882359 40 H 5.156344 5.039601 3.415689 5.653742 6.464249 41 H 5.583822 5.719903 3.414017 5.321301 6.972724 42 H 4.941941 2.859515 3.753634 6.229778 5.509970 43 H 4.934448 5.324384 7.128432 5.814453 3.485856 44 H 6.436478 4.442604 4.781845 7.211734 7.009537 45 H 6.333104 6.790966 8.541100 6.893544 4.843163 46 H 4.531369 5.235429 6.156832 4.519896 3.695619 47 H 8.269580 8.668619 10.354348 8.609557 6.853332 48 H 7.004998 7.533351 8.513591 6.872955 6.115586 16 17 18 19 20 16 C 0.000000 17 C 2.365919 0.000000 18 C 6.614410 6.741643 0.000000 19 C 1.380192 2.780026 7.968956 0.000000 20 C 2.748940 1.388042 8.079194 2.420561 0.000000 21 C 3.404406 4.185572 6.823836 4.133344 4.807574 22 C 6.627938 7.217610 1.368448 7.981345 8.490373 23 C 2.358057 2.380135 8.592834 1.383443 1.382141 24 C 7.880798 7.710346 1.466554 9.224846 9.079055 25 C 4.522210 4.143965 7.336839 5.117671 4.775265 26 C 9.089283 9.063257 2.503215 10.449851 10.430192 27 C 8.073346 7.483582 2.473209 9.362905 8.850081 28 C 10.278205 10.049017 3.768623 11.629109 11.426335 29 C 9.388127 8.644666 3.749341 10.658986 9.998138 30 C 10.417130 9.866595 4.258661 11.729106 11.235420 31 C 11.758799 11.079683 5.685692 13.054760 12.436442 32 H 2.762138 3.823489 4.306346 3.978175 4.788985 33 H 4.117301 4.454478 3.616413 5.440126 5.705252 34 H 2.947824 4.202282 4.635857 4.235011 5.204612 35 H 4.568383 3.786734 4.038107 5.585490 4.947863 36 H 3.396411 2.930528 5.316455 4.171542 3.784561 37 H 4.569144 4.564381 4.303408 5.522175 5.514192 38 H 3.951929 2.851532 4.887436 4.998828 4.159821 39 H 3.342372 1.079656 6.514951 3.859626 2.143421 40 H 2.146636 3.858848 8.633491 1.078871 3.402352 41 H 3.828413 2.159614 8.836544 3.390857 1.079596 42 H 3.343455 4.694998 7.052186 4.008592 5.209815 43 H 7.539887 8.249141 2.209671 8.884839 9.510220 44 H 5.390459 4.658273 8.076092 5.857260 5.171614 45 H 9.212317 9.455504 2.733168 10.578782 10.799597 46 H 7.311122 6.527194 2.657202 8.553386 7.879783 47 H 11.207279 11.075565 4.641857 12.568405 12.452739 48 H 9.725084 8.725953 4.614154 10.938142 10.042129 21 22 23 24 25 21 C 0.000000 22 C 6.787193 0.000000 23 C 4.761712 8.798290 0.000000 24 C 7.876073 2.532866 9.733520 0.000000 25 C 2.085931 7.652605 5.206532 8.102746 0.000000 26 C 8.913710 3.022201 11.033328 1.398684 9.214967 27 C 8.088964 3.763221 9.678193 1.398571 7.974423 28 C 9.988105 4.401334 12.126847 2.417059 10.085456 29 C 9.257100 4.942802 10.902942 2.417538 8.961613 30 C 10.148024 5.203998 12.072466 2.792325 9.973948 31 C 11.399424 6.607672 13.336105 4.219376 11.081912 32 H 4.767837 4.223618 4.824114 5.677443 5.908915 33 H 3.240559 3.776563 6.089737 4.639371 3.879367 34 H 2.643148 4.395990 5.189602 5.917427 4.125970 35 H 6.313136 4.840172 5.713259 4.817327 6.491707 36 H 5.974252 5.788613 4.305036 6.339871 6.423681 37 H 6.864204 4.694391 5.913210 5.332751 7.509799 38 H 3.744785 5.587640 5.047524 5.583720 3.223865 39 H 4.673035 7.181650 3.363908 7.313216 4.224977 40 H 4.582608 8.498003 2.156056 9.953149 5.812940 41 H 5.640838 9.352962 2.136412 9.737794 5.286664 42 H 1.077145 6.813662 4.892077 8.218403 3.142386 43 H 7.502389 1.076275 9.765231 2.938776 8.435262 44 H 3.126618 8.501031 5.732670 8.713563 1.076989 45 H 9.025734 2.725623 11.281821 2.155914 9.546874 46 H 7.489673 4.022021 8.771395 2.138744 7.269645 47 H 10.833210 5.061296 13.116282 3.396976 10.989360 48 H 9.612331 5.880606 11.049175 3.397661 9.099317 26 27 28 29 30 26 C 0.000000 27 C 2.409047 0.000000 28 C 1.381184 2.782167 0.000000 29 C 2.782270 1.382019 2.420840 0.000000 30 C 2.405032 2.404750 1.398817 1.397599 0.000000 31 C 3.709150 3.709954 2.447097 2.447416 1.427052 32 H 6.799115 6.115541 8.059350 7.489497 8.365612 33 H 5.702338 4.961726 6.803326 6.193818 7.019550 34 H 6.921982 6.414441 8.153558 7.726291 8.512987 35 H 6.160657 4.575736 7.086240 5.754969 6.916670 36 H 7.642878 6.269155 8.682952 7.496379 8.622996 37 H 6.505965 5.478324 7.582008 6.716749 7.677865 38 H 6.891885 5.261051 7.750380 6.337591 7.512776 39 H 8.694652 6.908282 9.572431 7.977134 9.257535 40 H 11.121252 10.197253 12.349111 11.520688 12.536845 41 H 11.113807 9.376582 12.035316 10.444782 11.735131 42 H 9.190049 8.588303 10.344249 9.812097 10.631742 43 H 2.914709 4.305705 4.247027 5.304399 5.284081 44 H 9.829109 8.444007 10.597712 9.322064 10.368638 45 H 1.080807 3.393718 2.126183 3.863003 3.379410 46 H 3.382617 1.079722 3.861784 2.142227 3.388186 47 H 2.140811 3.862437 1.080288 3.398703 2.151234 48 H 3.862666 2.141868 3.398859 1.080412 2.149992 31 32 33 34 35 31 C 0.000000 32 H 9.762320 0.000000 33 H 8.335837 3.323052 0.000000 34 H 9.881376 2.564962 1.773240 0.000000 35 H 8.152345 3.051552 4.233585 4.681330 0.000000 36 H 9.891775 2.505445 4.715447 4.516628 1.771110 37 H 8.976039 2.479890 4.891365 4.822473 1.768458 38 H 8.682785 4.021740 2.538114 3.479733 3.448127 39 H 10.402365 4.268912 4.487645 4.652039 3.446069 40 H 13.889024 4.515874 6.118389 4.702019 6.470266 41 H 12.871620 5.757075 6.553615 6.206665 5.493184 42 H 11.929676 4.684853 3.633749 2.541606 6.704433 43 H 6.617567 5.157983 4.592334 5.156087 5.898426 44 H 11.388376 6.843339 4.766103 5.173901 7.101338 45 H 4.571192 6.834838 5.880761 6.906576 6.641130 46 H 4.586634 5.540939 4.500122 5.941093 3.697960 47 H 2.666420 8.937924 7.676788 8.976206 8.110085 48 H 2.667085 8.011784 6.699035 8.278457 5.957498 36 37 38 39 40 36 H 0.000000 37 H 1.768054 0.000000 38 H 3.928765 4.789105 0.000000 39 H 3.044514 4.597874 2.390996 0.000000 40 H 4.997121 6.193970 5.969650 4.938417 0.000000 41 H 4.430035 6.195793 4.716117 2.495293 4.285149 42 H 6.209088 6.988664 4.556310 5.338724 4.222342 43 H 6.831266 5.668491 6.562109 8.233144 9.335509 44 H 7.100401 8.264500 3.741584 4.583067 6.580990 45 H 7.973841 6.745902 7.395664 9.198474 11.162939 46 H 5.417680 4.837515 4.382710 5.897309 9.438009 47 H 9.675394 8.506276 8.766778 10.624813 13.251792 48 H 7.720543 7.102955 6.447662 7.954262 11.855894 41 42 43 44 45 41 H 0.000000 42 H 6.129065 0.000000 43 H 10.391688 7.459668 0.000000 44 H 5.483699 4.154871 9.287186 0.000000 45 H 11.555968 9.181724 2.256062 10.238855 0.000000 46 H 8.360079 8.050305 4.770671 7.711277 4.280918 47 H 13.083224 11.144080 4.697785 11.509794 2.450319 48 H 10.383011 10.254374 6.321674 9.349137 4.943376 46 47 48 46 H 0.000000 47 H 4.942067 0.000000 48 H 2.475960 4.289651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896255 0.0622560 0.0604146 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.4885683338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.4487408860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000018 -0.000262 0.000159 Rot= 1.000000 0.000003 -0.000002 -0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3313 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1455 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519595 A.U. after 7 cycles NFock= 7 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 0.000036945 -0.000005514 0.000001268 2 9 0.000016690 -0.000008138 -0.000017568 3 9 -0.000052574 -0.000007869 -0.000018587 4 8 0.000003618 0.000023975 0.000001542 5 7 -0.000040907 0.000048324 0.000024109 6 7 0.000006986 0.000036199 -0.000045799 7 7 -0.000026814 -0.000037428 0.000008089 8 7 -0.000054180 0.000056087 -0.000001509 9 7 0.000027260 0.000019439 -0.000005807 10 6 -0.000035459 -0.000039744 0.000044977 11 6 -0.000009089 -0.000012908 -0.000023950 12 6 0.000009056 -0.000029447 -0.000010384 13 6 0.000029603 0.000001007 0.000007012 14 6 0.000007366 0.000032959 0.000040480 15 6 -0.000017322 -0.000038502 0.000011516 16 6 0.000037251 0.000008224 -0.000010242 17 6 0.000009975 0.000005163 0.000016696 18 6 0.000041200 0.000017092 -0.000005494 19 6 -0.000065079 -0.000011073 -0.000039762 20 6 -0.000004616 0.000016490 -0.000016604 21 6 0.000046251 -0.000054619 -0.000019801 22 6 -0.000028903 -0.000019450 -0.000011108 23 6 0.000079155 -0.000002190 0.000074307 24 6 -0.000049667 0.000006626 -0.000035237 25 6 0.000036865 0.000008032 -0.000004582 26 6 -0.000027112 0.000002407 0.000010955 27 6 -0.000006065 -0.000046057 0.000094446 28 6 0.000048185 0.000016594 -0.000039169 29 6 0.000026176 0.000023526 -0.000043734 30 6 -0.000005006 -0.000002859 0.000047691 31 6 -0.000022265 -0.000013599 -0.000002724 32 1 0.000006070 0.000014232 -0.000012631 33 1 -0.000004628 -0.000010945 -0.000007674 34 1 -0.000001271 0.000006665 0.000034580 35 1 -0.000001697 -0.000002975 -0.000008620 36 1 -0.000010107 0.000000836 -0.000010953 37 1 0.000006853 -0.000004253 -0.000001445 38 1 0.000007577 0.000006499 -0.000011923 39 1 -0.000009559 -0.000004141 -0.000015904 40 1 0.000008710 -0.000002734 -0.000000821 41 1 0.000011145 -0.000000270 0.000004185 42 1 0.000005138 -0.000003347 0.000001799 43 1 -0.000015582 -0.000014664 0.000000433 44 1 -0.000007325 0.000003983 0.000010674 45 1 0.000005304 0.000011177 -0.000010964 46 1 -0.000005576 0.000006841 -0.000011956 47 1 -0.000010319 0.000000725 -0.000005814 48 1 -0.000002258 -0.000000372 0.000016004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094446 RMS 0.000025930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061447 RMS 0.000015745 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= -5.03D-07 DEPred=-5.84D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 5.96D-03 DXMaxT set to 4.71D-01 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00139 0.00408 0.00489 0.00510 0.00722 Eigenvalues --- 0.00858 0.01097 0.01323 0.01531 0.01713 Eigenvalues --- 0.01745 0.01782 0.01797 0.01845 0.02028 Eigenvalues --- 0.02112 0.02121 0.02178 0.02182 0.02193 Eigenvalues --- 0.02220 0.02225 0.02227 0.02241 0.02255 Eigenvalues --- 0.02261 0.02284 0.02290 0.02313 0.02317 Eigenvalues --- 0.02331 0.02397 0.02479 0.02523 0.02583 Eigenvalues --- 0.02616 0.02889 0.03986 0.04816 0.04957 Eigenvalues --- 0.05525 0.05673 0.05746 0.05782 0.05942 Eigenvalues --- 0.06638 0.07748 0.08119 0.09316 0.12763 Eigenvalues --- 0.15435 0.15594 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16013 0.16048 0.16462 0.16785 Eigenvalues --- 0.17549 0.18938 0.19975 0.21993 0.22364 Eigenvalues --- 0.22434 0.22799 0.23193 0.23533 0.24093 Eigenvalues --- 0.24141 0.24519 0.24689 0.24896 0.24993 Eigenvalues --- 0.24998 0.25008 0.25234 0.25767 0.25971 Eigenvalues --- 0.27221 0.27615 0.29137 0.29697 0.30466 Eigenvalues --- 0.30495 0.32503 0.33465 0.34331 0.34883 Eigenvalues --- 0.34972 0.34994 0.35122 0.35269 0.35777 Eigenvalues --- 0.35857 0.35933 0.35942 0.36009 0.36055 Eigenvalues --- 0.36143 0.36193 0.36309 0.36413 0.36476 Eigenvalues --- 0.36572 0.41062 0.41315 0.42132 0.42901 Eigenvalues --- 0.43429 0.44234 0.45644 0.45993 0.46596 Eigenvalues --- 0.46707 0.47334 0.47930 0.48074 0.48227 Eigenvalues --- 0.48528 0.48862 0.49494 0.50018 0.52573 Eigenvalues --- 0.53276 0.53657 0.55525 0.57552 0.60453 Eigenvalues --- 0.64320 0.65884 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.95717239D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76826 -0.59863 0.41460 -0.46909 -0.26231 RFO-DIIS coefs: 0.06125 0.17162 -0.07710 -0.02258 0.01398 Iteration 1 RMS(Cart)= 0.00489953 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29600 -0.00001 0.00040 -0.00020 0.00020 3.29620 R2 3.23376 -0.00004 0.00002 -0.00011 -0.00009 3.23367 R3 2.55631 -0.00001 0.00007 -0.00006 0.00001 2.55632 R4 2.53101 0.00006 -0.00018 0.00016 -0.00001 2.53100 R5 2.65596 0.00003 -0.00025 0.00020 -0.00005 2.65592 R6 1.83603 0.00000 -0.00006 0.00007 0.00001 1.83605 R7 2.55126 -0.00001 -0.00018 0.00011 -0.00006 2.55120 R8 2.72988 0.00005 -0.00025 0.00033 0.00008 2.72996 R9 2.53123 -0.00003 0.00016 -0.00016 0.00000 2.53123 R10 2.44623 0.00004 -0.00013 0.00010 -0.00003 2.44620 R11 2.59911 0.00002 0.00008 -0.00001 0.00007 2.59918 R12 2.49525 0.00000 0.00002 -0.00001 0.00001 2.49526 R13 2.49483 0.00006 -0.00016 0.00021 0.00005 2.49487 R14 2.55459 0.00001 0.00006 -0.00004 0.00002 2.55462 R15 2.19082 0.00003 0.00002 0.00000 0.00003 2.19085 R16 2.93617 -0.00001 0.00019 -0.00010 0.00009 2.93626 R17 2.91670 0.00000 -0.00017 0.00015 -0.00002 2.91668 R18 2.88463 -0.00005 0.00022 -0.00030 -0.00008 2.88455 R19 2.88393 -0.00004 0.00005 -0.00013 -0.00008 2.88385 R20 2.83450 -0.00001 -0.00000 -0.00004 -0.00004 2.83445 R21 2.06108 -0.00002 0.00003 -0.00008 -0.00005 2.06103 R22 2.05715 -0.00001 -0.00000 -0.00002 -0.00002 2.05713 R23 2.05146 0.00003 -0.00008 0.00013 0.00005 2.05150 R24 2.62639 -0.00003 -0.00007 -0.00001 -0.00008 2.62631 R25 2.63079 -0.00001 0.00018 -0.00015 0.00004 2.63083 R26 2.05400 0.00000 0.00002 -0.00002 -0.00000 2.05400 R27 2.05736 0.00001 -0.00010 0.00008 -0.00002 2.05734 R28 2.05692 0.00001 -0.00003 0.00004 0.00001 2.05693 R29 2.60819 0.00003 -0.00008 0.00010 0.00002 2.60821 R30 2.62302 -0.00001 -0.00007 0.00003 -0.00004 2.62298 R31 2.04025 0.00000 -0.00002 0.00003 0.00001 2.04026 R32 2.58599 0.00001 -0.00004 0.00003 -0.00001 2.58598 R33 2.77138 -0.00003 0.00007 -0.00010 -0.00003 2.77135 R34 2.61433 -0.00004 0.00010 -0.00013 -0.00003 2.61430 R35 2.03877 -0.00001 0.00003 -0.00003 -0.00000 2.03877 R36 2.61187 0.00002 0.00007 -0.00002 0.00005 2.61192 R37 2.04014 -0.00001 0.00004 -0.00004 -0.00000 2.04014 R38 2.03551 -0.00000 -0.00004 0.00003 -0.00002 2.03549 R39 2.03387 -0.00001 0.00002 -0.00004 -0.00002 2.03385 R40 2.64313 0.00001 0.00004 -0.00001 0.00004 2.64317 R41 2.64292 -0.00006 0.00020 -0.00025 -0.00005 2.64287 R42 2.03521 0.00000 -0.00004 0.00004 -0.00000 2.03521 R43 2.61006 0.00004 -0.00006 0.00010 0.00004 2.61010 R44 2.04243 -0.00001 -0.00003 -0.00001 -0.00004 2.04239 R45 2.61164 0.00004 -0.00011 0.00013 0.00003 2.61166 R46 2.04038 0.00001 -0.00008 0.00007 -0.00001 2.04037 R47 2.64338 -0.00004 0.00012 -0.00015 -0.00003 2.64335 R48 2.04145 -0.00001 0.00001 -0.00003 -0.00002 2.04143 R49 2.64108 0.00000 0.00004 -0.00003 0.00001 2.64108 R50 2.04168 -0.00002 0.00003 -0.00006 -0.00003 2.04166 R51 2.69674 0.00001 -0.00012 0.00009 -0.00003 2.69671 A1 1.55959 0.00000 -0.00010 0.00004 -0.00006 1.55953 A2 1.86544 0.00003 -0.00043 0.00063 0.00020 1.86564 A3 2.09281 -0.00003 -0.00017 0.00017 -0.00001 2.09280 A4 1.91235 -0.00001 0.00014 -0.00023 -0.00010 1.91225 A5 2.26886 0.00003 0.00013 0.00005 0.00018 2.26904 A6 1.95442 -0.00003 0.00007 -0.00007 0.00000 1.95442 A7 1.78986 0.00002 -0.00027 0.00039 0.00012 1.78997 A8 1.79130 -0.00003 -0.00024 0.00020 -0.00003 1.79127 A9 1.87200 -0.00000 -0.00009 -0.00010 -0.00020 1.87180 A10 1.89730 -0.00002 -0.00008 0.00015 0.00007 1.89737 A11 1.92981 0.00001 0.00034 -0.00018 0.00016 1.92997 A12 1.92111 0.00004 0.00001 0.00029 0.00029 1.92140 A13 1.91132 -0.00002 -0.00016 0.00010 -0.00007 1.91125 A14 1.93139 -0.00000 -0.00002 -0.00024 -0.00026 1.93113 A15 1.93794 -0.00000 -0.00004 -0.00000 -0.00004 1.93790 A16 1.94727 0.00002 -0.00011 0.00012 0.00001 1.94728 A17 1.85419 -0.00001 -0.00016 0.00018 0.00002 1.85421 A18 1.92278 -0.00002 -0.00018 0.00003 -0.00016 1.92262 A19 1.91469 0.00000 0.00016 -0.00012 0.00004 1.91473 A20 1.88487 0.00000 0.00035 -0.00021 0.00014 1.88501 A21 1.92898 -0.00002 -0.00030 0.00026 -0.00004 1.92894 A22 1.90230 0.00001 -0.00009 0.00002 -0.00008 1.90223 A23 1.88120 0.00000 0.00020 -0.00017 0.00003 1.88123 A24 1.88975 -0.00001 0.00037 -0.00033 0.00004 1.88979 A25 1.95359 0.00003 -0.00015 0.00024 0.00009 1.95368 A26 1.90749 -0.00001 -0.00003 -0.00003 -0.00005 1.90744 A27 2.13924 -0.00004 0.00006 -0.00014 -0.00008 2.13916 A28 2.11029 0.00003 0.00000 0.00007 0.00008 2.11036 A29 2.03366 0.00000 -0.00006 0.00007 0.00001 2.03366 A30 1.91503 0.00001 0.00009 -0.00000 0.00008 1.91511 A31 1.93013 0.00000 -0.00005 0.00003 -0.00001 1.93011 A32 1.92219 -0.00000 -0.00008 0.00003 -0.00005 1.92214 A33 1.90223 -0.00001 0.00009 -0.00006 0.00003 1.90227 A34 1.89834 -0.00000 -0.00006 -0.00001 -0.00007 1.89827 A35 1.89543 0.00000 0.00001 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-0.00053 -2.89789 D42 -2.94879 -0.00001 -0.00061 -0.00002 -0.00063 -2.94942 D43 1.25197 0.00001 -0.00055 0.00001 -0.00054 1.25143 D44 -0.85172 0.00000 -0.00067 0.00011 -0.00056 -0.85228 D45 -0.83372 -0.00001 -0.00083 0.00014 -0.00069 -0.83442 D46 -2.91615 -0.00000 -0.00077 0.00016 -0.00060 -2.91675 D47 1.26334 -0.00001 -0.00088 0.00026 -0.00062 1.26273 D48 -3.03629 -0.00001 -0.00134 0.00032 -0.00102 -3.03732 D49 0.10617 -0.00000 -0.00088 -0.00012 -0.00099 0.10518 D50 1.18778 0.00001 -0.00133 0.00049 -0.00084 1.18694 D51 -1.95294 0.00001 -0.00087 0.00006 -0.00081 -1.95375 D52 -0.93307 -0.00003 -0.00122 0.00022 -0.00099 -0.93406 D53 2.20940 -0.00002 -0.00076 -0.00021 -0.00096 2.20843 D54 1.12789 0.00001 -0.00003 -0.00036 -0.00039 1.12751 D55 -0.97105 0.00001 -0.00017 -0.00030 -0.00047 -0.97152 D56 -3.06615 0.00001 -0.00010 -0.00036 -0.00046 -3.06660 D57 -1.03834 -0.00001 0.00027 -0.00053 -0.00026 -1.03860 D58 -3.13729 -0.00001 0.00013 -0.00048 -0.00034 -3.13763 D59 1.05080 -0.00001 0.00020 -0.00053 -0.00033 1.05047 D60 -3.11106 -0.00000 -0.00014 -0.00022 -0.00036 -3.11142 D61 1.07318 -0.00000 -0.00028 -0.00016 -0.00045 1.07273 D62 -1.02192 -0.00000 -0.00021 -0.00022 -0.00043 -1.02235 D63 1.84970 0.00001 -0.00316 0.00057 -0.00259 1.84711 D64 -1.28433 0.00001 -0.00354 0.00094 -0.00260 -1.28693 D65 -2.27265 0.00001 -0.00342 0.00067 -0.00275 -2.27540 D66 0.87650 0.00001 -0.00380 0.00104 -0.00276 0.87374 D67 -0.18178 0.00000 -0.00312 0.00041 -0.00270 -0.18448 D68 2.96738 0.00000 -0.00349 0.00078 -0.00272 2.96466 D69 0.00615 -0.00000 0.00008 -0.00012 -0.00004 0.00611 D70 3.13942 0.00000 0.00018 -0.00015 0.00003 3.13945 D71 -3.13629 -0.00001 -0.00036 0.00029 -0.00007 -3.13635 D72 -0.00301 -0.00000 -0.00026 0.00026 0.00000 -0.00301 D73 -3.14146 0.00000 -0.00026 0.00030 0.00003 -3.14143 D74 0.00669 0.00000 -0.00049 0.00061 0.00012 0.00681 D75 0.00096 0.00000 0.00017 -0.00011 0.00006 0.00102 D76 -3.13408 0.00001 -0.00006 0.00021 0.00015 -3.13393 D77 3.13620 0.00001 0.00028 -0.00026 0.00003 3.13623 D78 -0.00233 0.00000 0.00019 -0.00017 0.00002 -0.00231 D79 0.00281 -0.00000 0.00019 -0.00022 -0.00004 0.00277 D80 -3.13572 -0.00000 0.00009 -0.00014 -0.00005 -3.13577 D81 0.00112 -0.00000 -0.00002 -0.00007 -0.00009 0.00104 D82 -3.14092 0.00000 -0.00007 0.00014 0.00007 -3.14085 D83 3.13602 -0.00001 0.00021 -0.00039 -0.00018 3.13585 D84 -0.00602 -0.00000 0.00017 -0.00018 -0.00002 -0.00604 D85 0.00398 0.00000 0.00027 -0.00017 0.00010 0.00408 D86 -3.13561 -0.00001 -0.00055 -0.00013 -0.00067 -3.13628 D87 3.14044 0.00001 0.00041 0.00017 0.00058 3.14101 D88 0.00085 -0.00000 -0.00041 0.00022 -0.00019 0.00066 D89 -3.03504 -0.00002 -0.00390 -0.00066 -0.00456 -3.03960 D90 0.10666 -0.00002 -0.00387 -0.00091 -0.00477 0.10189 D91 0.11189 -0.00002 -0.00404 -0.00102 -0.00506 0.10682 D92 -3.02960 -0.00003 -0.00401 -0.00127 -0.00527 -3.03487 D93 -3.14153 -0.00000 -0.00009 0.00006 -0.00002 -3.14155 D94 -0.00052 0.00000 -0.00002 0.00003 0.00001 -0.00050 D95 -0.00302 0.00000 0.00001 -0.00002 -0.00001 -0.00303 D96 3.13800 0.00000 0.00008 -0.00006 0.00002 3.13802 D97 3.13965 0.00000 0.00001 0.00008 0.00008 3.13973 D98 -0.00136 0.00000 -0.00006 0.00011 0.00005 -0.00132 D99 -0.00150 -0.00000 0.00005 -0.00013 -0.00007 -0.00157 D100 3.14067 -0.00000 -0.00002 -0.00009 -0.00011 3.14057 D101 -3.13764 -0.00001 -0.00015 -0.00026 -0.00041 -3.13804 D102 0.01212 -0.00001 -0.00047 -0.00025 -0.00072 0.01141 D103 0.00385 -0.00000 -0.00018 -0.00001 -0.00020 0.00365 D104 -3.12957 -0.00000 -0.00050 -0.00001 -0.00051 -3.13008 D105 3.13868 0.00000 0.00014 0.00023 0.00037 3.13905 D106 -0.00090 0.00000 0.00013 0.00019 0.00032 -0.00059 D107 -0.00281 0.00000 0.00018 -0.00001 0.00016 -0.00264 D108 3.14079 -0.00000 0.00017 -0.00005 0.00011 3.14090 D109 -0.00240 0.00000 0.00007 0.00001 0.00008 -0.00232 D110 -3.13986 0.00000 -0.00006 0.00002 -0.00004 -3.13990 D111 3.13113 0.00000 0.00039 0.00000 0.00039 3.13152 D112 -0.00632 0.00000 0.00025 0.00002 0.00027 -0.00606 D113 0.00033 0.00000 -0.00006 0.00004 -0.00002 0.00031 D114 -3.14022 -0.00000 -0.00011 -0.00003 -0.00014 -3.14035 D115 3.13988 0.00000 -0.00005 0.00009 0.00004 3.13992 D116 -0.00066 -0.00000 -0.00010 0.00001 -0.00008 -0.00075 D117 -0.00014 0.00000 0.00005 0.00002 0.00007 -0.00007 D118 -3.13985 0.00000 0.00002 0.00004 0.00006 -3.13979 D119 3.13733 0.00000 0.00019 0.00001 0.00019 3.13753 D120 -0.00237 0.00000 0.00015 0.00003 0.00018 -0.00219 D121 0.00117 -0.00000 -0.00006 -0.00005 -0.00010 0.00107 D122 3.14088 -0.00000 -0.00002 -0.00007 -0.00009 3.14079 D123 -3.14146 0.00000 -0.00001 0.00002 0.00002 -3.14145 D124 -0.00176 0.00000 0.00003 0.00000 0.00003 -0.00173 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.030756 0.000006 NO RMS Displacement 0.004899 0.000004 NO Predicted change in Energy=-4.333104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741510 -1.569247 2.606048 2 9 0 -3.556461 -0.938780 1.736456 3 9 0 -6.924639 -0.957028 -1.503570 4 8 0 -0.781500 0.309635 -1.216327 5 7 0 -2.178920 1.986812 0.805006 6 7 0 1.561966 -1.046918 0.240399 7 7 0 -1.969088 2.725949 -0.305059 8 7 0 -3.790979 3.460070 0.796226 9 7 0 8.651671 0.784363 -1.746289 10 6 0 -1.501871 -0.186884 -0.116406 11 6 0 -0.864718 -1.549026 0.274628 12 6 0 -1.373315 0.813374 1.051993 13 6 0 -2.967882 -0.397290 -0.485941 14 6 0 -0.772090 -2.477222 -0.933163 15 6 0 0.490175 -1.367124 0.891851 16 6 0 -3.929229 -0.765671 0.447657 17 6 0 -3.406918 -0.226421 -1.795980 18 6 0 2.654293 -0.936426 1.068900 19 6 0 -5.260909 -0.959996 0.141342 20 6 0 -4.734376 -0.411637 -2.156739 21 6 0 -3.274348 2.427937 1.437163 22 6 0 2.394315 -1.182492 2.389693 23 6 0 -5.638549 -0.775447 -1.176686 24 6 0 3.950100 -0.573038 0.486178 25 6 0 -2.960809 3.596686 -0.261903 26 6 0 5.122650 -0.560726 1.248640 27 6 0 4.020447 -0.228996 -0.867562 28 6 0 6.332082 -0.211201 0.680454 29 6 0 5.225386 0.121218 -1.446772 30 6 0 6.389978 0.132657 -0.674187 31 6 0 7.637748 0.492306 -1.265929 32 1 0 -1.521434 -1.988272 1.026495 33 1 0 -0.329383 1.111083 1.133241 34 1 0 -1.697215 0.380933 1.993603 35 1 0 -0.093770 -2.054358 -1.669698 36 1 0 -1.751585 -2.610987 -1.389189 37 1 0 -0.394879 -3.451773 -0.628616 38 1 0 -1.015967 1.248144 -1.306995 39 1 0 -2.677576 0.052745 -2.541493 40 1 0 -5.972761 -1.240861 0.901830 41 1 0 -5.068321 -0.278190 -3.174676 42 1 0 -3.644063 1.977234 2.342923 43 1 0 3.068613 -1.157041 3.228159 44 1 0 -3.080613 4.354389 -1.017836 45 1 0 5.095340 -0.833065 2.294194 46 1 0 3.113883 -0.239967 -1.453915 47 1 0 7.233636 -0.205593 1.275573 48 1 0 5.271974 0.386958 -2.492942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430151 0.000000 3 F 8.719726 4.673620 0.000000 4 O 4.523308 4.240032 6.278941 0.000000 5 N 4.941480 3.365160 6.042976 2.975146 0.000000 6 N 2.557786 5.333682 8.664408 3.074755 4.849384 7 N 5.854110 4.485284 6.289533 2.842420 1.350036 8 N 7.008063 4.504322 5.883846 4.799227 2.183873 9 N 9.330218 12.811605 15.675229 9.459966 11.191814 10 C 3.788858 2.867016 5.650111 1.405451 2.456085 11 C 2.831236 3.123271 6.343114 2.384218 3.809276 12 C 3.544638 2.881781 6.362580 2.397765 1.444631 13 C 4.969253 2.361923 4.123688 2.411115 2.823640 14 C 3.954923 4.152877 6.363192 2.801222 4.992795 15 C 1.744275 4.155971 7.802928 2.978774 4.287249 16 C 5.207704 1.352746 3.579999 3.719318 3.281378 17 C 6.196006 3.606649 3.604671 2.741564 3.629257 18 C 2.534172 6.246527 9.918365 4.310407 5.654637 19 C 6.517284 2.334519 2.339603 4.849776 4.315412 20 C 7.349118 4.101503 2.349752 4.126722 4.588556 21 C 5.785403 3.391747 5.781913 4.212186 1.339468 22 C 1.711184 5.991481 10.102041 5.031464 5.785343 23 C 7.459514 3.584434 1.339348 4.976937 4.850383 24 C 3.972572 7.618755 11.061939 5.105456 6.649765 25 C 6.972745 4.991862 6.163602 4.057710 2.083588 26 C 4.696175 8.701026 12.364015 6.456979 7.745946 27 C 4.961216 8.043272 10.987695 4.844631 6.792602 28 C 6.066852 9.971348 13.456109 7.380521 8.791128 29 C 6.276000 9.400924 12.197908 6.014257 7.960823 30 C 6.749934 10.290326 13.384854 7.194118 8.891115 31 C 8.173146 11.677870 14.636262 8.421376 10.143437 32 H 2.791323 2.397251 6.054694 3.295168 4.035175 33 H 3.240392 3.870379 7.397787 2.523331 2.072542 34 H 3.182086 2.294464 6.430111 3.338753 2.055152 35 H 4.383496 4.983636 6.920441 2.503394 5.177168 36 H 4.823138 3.977877 5.432232 3.082366 5.112422 37 H 3.911309 4.680202 7.044647 3.826627 5.900532 38 H 5.132088 4.527619 6.309820 0.971593 2.521634 39 H 6.388912 4.478438 4.487145 2.327480 3.897221 40 H 6.934957 2.574171 2.602419 5.817200 4.982015 41 H 8.296851 5.180860 2.588307 4.749474 5.414493 42 H 5.646239 2.979700 5.845304 4.862449 2.124128 43 H 2.443838 6.794441 11.058678 6.060360 6.579672 44 H 7.926577 5.985833 6.574468 4.656753 3.121093 45 H 4.426630 8.670404 12.606279 6.940228 7.942559 46 H 4.886557 7.426997 10.064222 3.941132 6.170498 47 H 6.765901 10.824794 14.448011 8.409365 9.675964 48 H 7.095882 9.878595 12.310261 6.187105 8.303723 6 7 8 9 10 6 N 0.000000 7 N 5.196190 0.000000 8 N 7.019680 2.251899 0.000000 9 N 7.587124 10.892541 12.978573 0.000000 10 C 3.202197 2.956092 4.401499 10.329291 0.000000 11 C 2.478321 4.453211 5.824613 10.004522 1.553803 12 C 3.568648 2.419603 3.593816 10.408246 1.543438 13 C 4.633477 3.284041 4.147369 11.747289 1.526439 14 C 2.978395 5.375901 6.881564 10.005318 2.538764 15 C 1.294472 4.922786 6.452847 8.843003 2.525430 16 C 5.502297 4.074327 4.242347 12.864488 2.558364 17 C 5.432298 3.606478 4.522969 12.100980 2.540026 18 C 1.375428 6.056106 7.806732 6.845067 4.386396 19 C 6.824147 4.962010 4.703887 14.147997 3.846362 20 C 6.767110 4.573837 4.959851 13.445637 3.829172 21 C 6.074273 2.197238 1.320230 12.452536 3.520304 22 C 2.308820 6.448014 7.896226 7.754314 4.738358 23 C 7.343653 5.146305 5.024491 14.386377 4.310766 24 C 2.447071 6.822475 8.734209 5.378775 5.498747 25 C 6.501604 1.320437 1.351845 12.040027 4.057717 26 C 3.732479 7.969251 9.788987 4.820047 6.774023 27 C 2.817925 6.702435 8.797487 4.821545 5.573330 28 C 4.862723 8.860446 10.768844 3.501532 7.874414 29 C 4.199017 7.736188 9.872883 3.502699 6.864459 30 C 5.053471 8.759875 10.811368 2.586384 7.917986 31 C 6.446190 9.909780 11.986489 1.159346 9.236631 32 H 3.318350 4.919076 5.906631 10.902656 2.133449 33 H 3.005218 2.713878 4.196900 9.437043 2.149666 34 H 3.966704 3.294975 3.911348 11.011312 2.193790 35 H 2.721189 5.313228 7.082306 9.194942 2.807654 36 H 4.010173 5.450278 6.767045 10.949140 2.749292 37 H 3.219900 6.383343 7.831810 10.051573 3.485296 38 H 3.782522 2.023913 4.125148 9.688721 1.926891 39 H 5.188632 3.556629 4.897949 11.380662 2.705689 40 H 7.566189 5.763815 5.183636 14.999603 4.704947 41 H 7.497625 5.183126 5.601272 13.835010 4.699033 42 H 6.377212 3.221478 2.147711 13.012673 3.914165 43 H 3.347958 7.275966 8.618934 7.725588 5.746011 44 H 7.232621 2.096510 2.143653 12.285041 4.891642 45 H 4.092498 8.326394 9.982063 5.620416 7.053491 46 H 2.435224 5.996093 8.150493 5.639312 4.805927 47 H 5.826427 9.786852 11.627940 3.481736 8.845735 48 H 4.826108 7.917746 10.119277 3.483931 7.201541 11 12 13 14 15 11 C 0.000000 12 C 2.538485 0.000000 13 C 2.515604 2.524597 0.000000 14 C 1.526069 3.889774 3.057390 0.000000 15 C 1.499929 2.872771 3.846693 2.481191 0.000000 16 C 3.167777 3.064523 1.389783 3.847544 4.482207 17 C 3.535461 3.650707 1.392175 3.571117 4.869597 18 C 3.659178 4.391323 5.858076 4.257043 2.213652 19 C 4.437479 4.368926 2.442968 4.858604 5.814119 20 C 4.709507 4.805554 2.431517 4.632870 6.123952 21 C 4.793124 2.523707 3.431349 5.995025 5.373220 22 C 3.902453 4.468552 6.135061 4.769048 2.429685 23 C 5.049178 5.067898 2.784348 5.161178 6.495397 24 C 4.917294 5.530013 6.988160 5.285785 3.572986 25 C 5.582097 3.463131 4.000260 6.491027 6.154660 26 C 6.146056 6.642618 8.276001 6.571238 4.715655 27 C 5.187669 5.819269 7.000764 5.294075 4.105324 28 C 7.331329 7.782091 9.374670 7.629408 5.958919 29 C 6.545403 7.089836 8.265694 6.556326 5.486943 30 C 7.507257 7.981967 9.374744 7.627172 6.285658 31 C 8.878754 9.309947 10.671418 8.924921 7.694238 32 H 1.090650 2.805675 2.628859 2.154263 2.109626 33 H 2.846046 1.088589 3.443634 4.164366 2.621346 34 H 2.715266 1.085609 2.892813 4.194147 3.009026 35 H 2.151773 4.155566 3.522453 1.086929 2.715662 36 H 2.163927 4.222405 2.682478 1.088698 3.431592 37 H 2.158018 4.687565 3.996319 1.088479 2.727802 38 H 3.216919 2.425190 2.681707 3.752010 3.734034 39 H 3.712501 3.897794 2.124172 3.552230 4.882472 40 H 5.155624 5.039577 3.415672 5.651793 6.464177 41 H 5.584175 5.719205 3.413990 5.321440 6.972754 42 H 4.943391 2.859609 3.754737 6.230822 5.512011 43 H 4.934378 5.324374 7.128186 5.814678 3.485802 44 H 6.436689 4.442729 4.782685 7.211613 7.009504 45 H 6.333524 6.789501 8.540176 6.895348 4.843483 46 H 4.531088 5.246337 6.160324 4.514120 3.695531 47 H 8.269826 8.669941 10.354257 8.609904 6.853514 48 H 7.004746 7.543756 8.516944 6.867834 6.115491 16 17 18 19 20 16 C 0.000000 17 C 2.365905 0.000000 18 C 6.614972 6.741656 0.000000 19 C 1.380204 2.780041 7.969400 0.000000 20 C 2.748906 1.388019 8.079145 2.420559 0.000000 21 C 3.406923 4.185260 6.826664 4.135657 4.807390 22 C 6.628155 7.217218 1.368442 7.981668 8.490141 23 C 2.358042 2.380154 8.593009 1.383427 1.382168 24 C 7.881777 7.710649 1.466537 9.225581 9.079163 25 C 4.524541 4.143495 7.338223 5.120196 4.775206 26 C 9.089558 9.062836 2.503246 10.450063 10.429755 27 C 8.075590 7.485166 2.473200 9.364604 8.851116 28 C 10.278916 10.048934 3.768683 11.629650 11.426125 29 C 9.390549 8.646356 3.749365 10.660840 9.999243 30 C 10.418807 9.867447 4.258712 11.730393 11.235901 31 C 11.760690 11.080712 5.685730 13.056222 12.437046 32 H 2.761753 3.824334 4.306376 3.978004 4.789755 33 H 4.117174 4.454265 3.619220 5.439961 5.704964 34 H 2.947293 4.201536 4.639627 4.234250 5.203639 35 H 4.566689 3.786060 4.037518 5.583620 4.946813 36 H 3.394307 2.931170 5.315837 4.169370 3.784615 37 H 4.567836 4.564867 4.301858 5.520872 5.514419 38 H 3.952385 2.851332 4.887539 4.999309 4.159748 39 H 3.342374 1.079659 6.514770 3.859645 2.143388 40 H 2.146649 3.858863 8.634041 1.078871 3.402360 41 H 3.828377 2.159570 8.836288 3.390859 1.079594 42 H 3.346174 4.694981 7.055624 4.011043 5.209841 43 H 7.540169 8.248668 2.209690 8.885280 9.509963 44 H 5.392851 4.657875 8.076902 5.860040 5.171754 45 H 9.211790 9.454413 2.733265 10.578410 10.798691 46 H 7.314217 6.529781 2.657231 8.555725 7.881536 47 H 11.207527 11.075028 4.641897 12.568581 12.452169 48 H 9.728197 8.728411 4.614143 10.940537 10.043796 21 22 23 24 25 21 C 0.000000 22 C 6.787949 0.000000 23 C 4.762701 8.798389 0.000000 24 C 7.880538 2.532839 9.733873 0.000000 25 C 2.085931 7.651722 5.207943 8.105979 0.000000 26 C 8.915000 3.021988 11.033209 1.398703 9.214560 27 C 8.098462 3.763399 9.679378 1.398544 7.983770 28 C 9.991054 4.401240 12.126967 2.417127 10.086915 29 C 9.267336 4.942984 10.904221 2.417570 8.971988 30 C 10.155063 5.204066 12.073219 2.792393 9.980315 31 C 11.407332 6.607732 13.336987 4.219430 11.089394 32 H 4.769094 4.223823 4.824478 5.677369 5.909612 33 H 3.240261 3.775935 6.089500 4.644236 3.879311 34 H 2.643331 4.397931 5.188648 5.922378 4.126141 35 H 6.313448 4.840391 5.711676 4.816119 6.491232 36 H 5.974765 5.788699 4.303818 6.338727 6.424032 37 H 6.865113 4.694617 5.912628 5.329984 7.509943 38 H 3.744676 5.586011 5.047788 5.585159 3.223395 39 H 4.671978 7.180981 3.363920 7.313310 4.223300 40 H 4.585640 8.498535 2.156047 9.953991 5.816184 41 H 5.640081 9.352588 2.136442 9.737593 5.285878 42 H 1.077136 6.815281 4.893146 8.223302 3.142385 43 H 7.502859 1.076267 9.765395 2.938798 8.434001 44 H 3.126623 8.499596 5.734413 8.716222 1.076987 45 H 9.023320 2.725207 11.281254 2.155947 9.542424 46 H 7.502369 4.022370 8.773178 2.138729 7.283040 47 H 10.834173 5.061089 13.116076 3.397023 10.988533 48 H 9.625536 5.880835 11.050938 3.397661 9.113649 26 27 28 29 30 26 C 0.000000 27 C 2.408984 0.000000 28 C 1.381205 2.782144 0.000000 29 C 2.782237 1.382033 2.420820 0.000000 30 C 2.405029 2.404759 1.398801 1.397602 0.000000 31 C 3.709131 3.709966 2.447059 2.447427 1.427038 32 H 6.799344 6.115140 8.059493 7.489098 8.365470 33 H 5.703764 4.971925 6.806509 6.204173 7.026658 34 H 6.924756 6.422611 8.157487 7.734730 8.519474 35 H 6.161061 4.571887 7.086044 5.751196 6.914699 36 H 7.643089 6.265966 8.682630 7.493090 8.621128 37 H 6.505795 5.471608 7.580698 6.709921 7.673624 38 H 6.891001 5.266926 7.750707 6.343815 7.516168 39 H 8.693962 6.909771 9.572071 7.978717 9.258172 40 H 11.121645 10.198962 12.349832 11.522573 12.538249 41 H 11.113120 9.377148 12.034770 10.445362 11.735155 42 H 9.192058 8.597637 10.347778 9.822103 10.638956 43 H 2.914301 4.306063 4.246838 5.304771 5.284230 44 H 9.827959 8.453109 10.598472 9.332381 10.374642 45 H 1.080786 3.393670 2.126124 3.862952 3.379349 46 H 3.382578 1.079717 3.861757 2.142184 3.388159 47 H 2.140819 3.862403 1.080276 3.398681 2.151217 48 H 3.862620 2.141864 3.398833 1.080398 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762125 0.000000 33 H 8.343505 3.322405 0.000000 34 H 9.888301 2.565020 1.773219 0.000000 35 H 8.150148 3.051565 4.234619 4.682036 0.000000 36 H 9.889651 2.505249 4.715836 4.516395 1.771121 37 H 8.971345 2.479991 4.891634 4.823044 1.768414 38 H 8.686758 4.021822 2.538688 3.479957 3.447973 39 H 10.403182 4.270006 4.487512 4.651442 3.446152 40 H 13.890609 4.515360 6.118244 4.701327 6.468158 41 H 12.871720 5.758005 6.553302 6.205635 5.492348 42 H 11.937675 4.686552 3.633270 2.541734 6.705180 43 H 6.617716 5.158178 4.591235 5.157772 5.898716 44 H 11.395635 6.843952 4.766071 5.174061 7.100577 45 H 4.571097 6.835441 5.878362 6.906732 6.643107 46 H 4.586602 5.540322 4.513845 5.951266 3.691560 47 H 2.666383 8.938189 7.678095 8.978846 8.110699 48 H 2.667123 8.011151 6.711837 8.288469 5.952224 36 37 38 39 40 36 H 0.000000 37 H 1.768062 0.000000 38 H 3.929475 4.789067 0.000000 39 H 3.046429 4.599071 2.390378 0.000000 40 H 4.994430 6.192185 5.970248 4.938435 0.000000 41 H 4.430648 6.196379 4.715877 2.495215 4.285166 42 H 6.209822 6.990089 4.556354 5.338097 4.225603 43 H 6.831411 5.668888 6.560208 8.232324 9.336235 44 H 7.100752 8.264431 3.741007 4.581278 6.584563 45 H 7.975506 6.748552 7.392433 9.197106 11.162787 46 H 5.412828 4.827860 4.392234 5.899958 9.440255 47 H 9.675798 8.506342 8.765783 10.623975 13.252184 48 H 7.715979 7.093997 6.456494 7.956721 11.858260 41 42 43 44 45 41 H 0.000000 42 H 6.128568 0.000000 43 H 10.391264 7.461055 0.000000 44 H 5.483040 4.154882 9.285328 0.000000 45 H 11.554931 9.180267 2.254965 10.233544 0.000000 46 H 8.361276 8.062369 4.771257 7.724639 4.280918 47 H 13.082359 11.145774 4.697367 11.508122 2.450229 48 H 10.384069 10.266951 6.322161 9.363875 4.943311 46 47 48 46 H 0.000000 47 H 4.942029 0.000000 48 H 2.475877 4.289631 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896326 0.0622178 0.0604074 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3234570424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2836322095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000028 -0.000422 -0.000143 Rot= 1.000000 0.000021 -0.000012 0.000022 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1583 756. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519637 A.U. after 8 cycles NFock= 8 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 0.000014709 0.000003749 -0.000040206 2 9 -0.000009644 -0.000002233 -0.000012652 3 9 -0.000057527 -0.000007334 -0.000020874 4 8 0.000006383 0.000015127 -0.000010663 5 7 -0.000082535 0.000053280 0.000004650 6 7 0.000019137 0.000040012 -0.000019393 7 7 0.000018101 0.000020632 -0.000011297 8 7 -0.000030856 0.000022070 0.000001010 9 7 -0.000000627 -0.000000159 -0.000002503 10 6 -0.000035704 -0.000052521 0.000036952 11 6 -0.000000731 0.000016588 -0.000015595 12 6 0.000022688 -0.000035254 -0.000008768 13 6 0.000026130 0.000003186 -0.000039451 14 6 0.000001790 0.000015402 0.000027142 15 6 -0.000018433 -0.000037743 0.000041034 16 6 0.000022417 0.000005802 0.000017746 17 6 0.000022959 0.000006515 0.000031308 18 6 0.000021798 0.000016844 -0.000003606 19 6 -0.000059065 -0.000010009 -0.000030356 20 6 -0.000023785 0.000003942 -0.000013723 21 6 0.000051420 -0.000046712 0.000008597 22 6 -0.000011600 -0.000026670 0.000002052 23 6 0.000093729 0.000005300 0.000056668 24 6 -0.000027837 -0.000003305 -0.000028303 25 6 0.000023757 -0.000036092 0.000008098 26 6 -0.000009747 0.000010148 -0.000002690 27 6 -0.000001824 -0.000027205 0.000061927 28 6 0.000013126 0.000006212 -0.000025990 29 6 0.000023837 0.000013916 -0.000021874 30 6 -0.000013443 -0.000010578 0.000023391 31 6 0.000013376 0.000020598 -0.000001893 32 1 0.000012838 0.000006021 -0.000004500 33 1 0.000003102 -0.000002878 -0.000005625 34 1 0.000003311 0.000011396 0.000008722 35 1 -0.000006268 -0.000000206 -0.000003779 36 1 -0.000011921 -0.000001593 -0.000015461 37 1 0.000002300 -0.000004216 -0.000002725 38 1 0.000001370 0.000004293 0.000005843 39 1 -0.000008614 -0.000001552 -0.000012185 40 1 0.000009055 -0.000003562 -0.000000564 41 1 0.000006356 0.000002227 0.000004006 42 1 -0.000005484 -0.000001930 0.000009455 43 1 -0.000007267 -0.000009759 -0.000000021 44 1 -0.000005216 0.000000511 0.000008212 45 1 0.000004131 0.000007134 0.000001107 46 1 -0.000002617 0.000007833 -0.000009907 47 1 -0.000005069 0.000000257 -0.000000971 48 1 -0.000002004 0.000002517 0.000007658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093729 RMS 0.000022860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061296 RMS 0.000011026 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= -4.25D-07 DEPred=-4.33D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.31D-02 DXMaxT set to 4.71D-01 ITU= 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00159 0.00391 0.00449 0.00525 0.00705 Eigenvalues --- 0.00783 0.01094 0.01328 0.01540 0.01718 Eigenvalues --- 0.01746 0.01792 0.01837 0.01854 0.02030 Eigenvalues --- 0.02110 0.02121 0.02181 0.02186 0.02205 Eigenvalues --- 0.02219 0.02225 0.02228 0.02243 0.02255 Eigenvalues --- 0.02261 0.02285 0.02288 0.02313 0.02319 Eigenvalues --- 0.02331 0.02403 0.02493 0.02524 0.02579 Eigenvalues --- 0.02608 0.03049 0.04004 0.04840 0.05163 Eigenvalues --- 0.05533 0.05676 0.05738 0.05786 0.06001 Eigenvalues --- 0.06704 0.08046 0.08236 0.09319 0.12779 Eigenvalues --- 0.15604 0.15709 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16008 0.16034 0.16088 0.16487 0.16836 Eigenvalues --- 0.17843 0.18907 0.19643 0.22021 0.22380 Eigenvalues --- 0.22581 0.22874 0.23336 0.23559 0.24126 Eigenvalues --- 0.24459 0.24582 0.24822 0.24981 0.24995 Eigenvalues --- 0.25005 0.25241 0.25661 0.25885 0.26273 Eigenvalues --- 0.27263 0.27960 0.29279 0.30021 0.30506 Eigenvalues --- 0.30727 0.32566 0.33193 0.34183 0.34896 Eigenvalues --- 0.34973 0.35054 0.35107 0.35323 0.35767 Eigenvalues --- 0.35877 0.35931 0.35942 0.36013 0.36061 Eigenvalues --- 0.36150 0.36192 0.36236 0.36455 0.36476 Eigenvalues --- 0.36502 0.41104 0.41487 0.42137 0.42899 Eigenvalues --- 0.43455 0.44538 0.45585 0.46086 0.46592 Eigenvalues --- 0.47261 0.47388 0.48018 0.48082 0.48222 Eigenvalues --- 0.48622 0.48893 0.49504 0.50035 0.52646 Eigenvalues --- 0.53362 0.53731 0.55534 0.57809 0.60831 Eigenvalues --- 0.63907 0.65990 1.28655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.20898586D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87277 -0.51704 -0.19484 -0.23553 -0.01350 RFO-DIIS coefs: -0.05655 0.09345 0.05125 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00285393 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000604 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 3.29620 -0.00004 0.00031 -0.00024 0.00007 3.29627 R2 3.23367 -0.00002 -0.00015 0.00003 -0.00011 3.23356 R3 2.55632 -0.00001 0.00004 -0.00003 0.00000 2.55633 R4 2.53100 0.00006 -0.00002 0.00008 0.00006 2.53106 R5 2.65592 0.00002 -0.00007 0.00005 -0.00002 2.65590 R6 1.83605 0.00000 -0.00002 0.00001 -0.00001 1.83603 R7 2.55120 0.00001 -0.00010 0.00006 -0.00004 2.55116 R8 2.72996 0.00003 -0.00000 0.00004 0.00004 2.73000 R9 2.53123 -0.00004 0.00002 -0.00006 -0.00004 2.53119 R10 2.44620 0.00004 -0.00002 0.00004 0.00002 2.44621 R11 2.59918 0.00001 0.00014 -0.00005 0.00009 2.59927 R12 2.49526 -0.00002 0.00002 -0.00005 -0.00003 2.49523 R13 2.49487 0.00002 0.00007 -0.00005 0.00002 2.49490 R14 2.55462 0.00001 0.00009 -0.00002 0.00007 2.55468 R15 2.19085 -0.00000 0.00006 -0.00004 0.00002 2.19086 R16 2.93626 -0.00002 0.00014 -0.00013 0.00001 2.93627 R17 2.91668 -0.00001 -0.00003 -0.00003 -0.00006 2.91661 R18 2.88455 -0.00002 -0.00003 -0.00001 -0.00004 2.88451 R19 2.88385 -0.00002 -0.00007 0.00001 -0.00006 2.88379 R20 2.83445 0.00000 -0.00004 0.00004 -0.00000 2.83445 R21 2.06103 -0.00001 -0.00007 0.00002 -0.00004 2.06099 R22 2.05713 0.00000 -0.00004 0.00004 0.00000 2.05714 R23 2.05150 -0.00000 -0.00000 -0.00000 -0.00001 2.05150 R24 2.62631 0.00002 -0.00013 0.00010 -0.00003 2.62628 R25 2.63083 -0.00002 0.00016 -0.00012 0.00004 2.63086 R26 2.05400 -0.00000 0.00004 -0.00005 -0.00001 2.05399 R27 2.05734 0.00002 -0.00005 0.00007 0.00001 2.05735 R28 2.05693 0.00001 -0.00000 0.00002 0.00001 2.05694 R29 2.60821 0.00003 0.00001 0.00004 0.00005 2.60826 R30 2.62298 0.00001 -0.00009 0.00006 -0.00003 2.62295 R31 2.04026 0.00000 -0.00001 0.00001 0.00000 2.04026 R32 2.58598 0.00001 -0.00004 0.00003 -0.00001 2.58597 R33 2.77135 -0.00001 -0.00003 0.00001 -0.00002 2.77133 R34 2.61430 -0.00004 -0.00002 -0.00005 -0.00006 2.61423 R35 2.03877 -0.00001 0.00001 -0.00002 -0.00001 2.03876 R36 2.61192 -0.00000 0.00011 -0.00007 0.00003 2.61195 R37 2.04014 -0.00001 0.00001 -0.00002 -0.00001 2.04013 R38 2.03549 0.00001 -0.00004 0.00004 0.00000 2.03549 R39 2.03385 -0.00000 0.00000 -0.00001 -0.00001 2.03384 R40 2.64317 0.00000 0.00007 -0.00003 0.00004 2.64320 R41 2.64287 -0.00004 0.00003 -0.00008 -0.00004 2.64282 R42 2.03521 -0.00000 -0.00001 0.00000 -0.00001 2.03520 R43 2.61010 0.00001 0.00004 -0.00002 0.00002 2.61012 R44 2.04239 0.00000 -0.00007 0.00005 -0.00002 2.04237 R45 2.61166 0.00003 -0.00002 0.00005 0.00003 2.61170 R46 2.04037 0.00001 -0.00004 0.00003 -0.00001 2.04036 R47 2.64335 -0.00002 0.00002 -0.00005 -0.00003 2.64332 R48 2.04143 -0.00000 -0.00003 0.00001 -0.00002 2.04141 R49 2.64108 -0.00001 0.00005 -0.00006 -0.00000 2.64108 R50 2.04166 -0.00001 -0.00003 0.00000 -0.00002 2.04163 R51 2.69671 0.00002 -0.00010 0.00010 -0.00000 2.69671 A1 1.55953 0.00001 -0.00008 0.00008 0.00000 1.55953 A2 1.86564 -0.00000 0.00006 -0.00008 -0.00002 1.86562 A3 2.09280 -0.00001 -0.00006 -0.00005 -0.00011 2.09270 A4 1.91225 0.00003 -0.00008 0.00019 0.00012 1.91237 A5 2.26904 -0.00002 0.00024 -0.00017 0.00006 2.26910 A6 1.95442 -0.00001 -0.00004 0.00005 0.00001 1.95443 A7 1.78997 -0.00002 0.00009 -0.00018 -0.00009 1.78989 A8 1.79127 -0.00001 -0.00011 0.00007 -0.00004 1.79123 A9 1.87180 0.00000 -0.00012 0.00010 -0.00002 1.87178 A10 1.89737 -0.00001 0.00008 -0.00023 -0.00016 1.89721 A11 1.92997 -0.00001 0.00010 -0.00012 -0.00001 1.92996 A12 1.92140 0.00001 0.00012 -0.00002 0.00010 1.92150 A13 1.91125 0.00000 -0.00019 0.00022 0.00003 1.91128 A14 1.93113 0.00001 0.00001 0.00005 0.00006 1.93119 A15 1.93790 -0.00001 0.00010 -0.00006 0.00005 1.93795 A16 1.94728 0.00001 -0.00002 0.00004 0.00002 1.94731 A17 1.85421 0.00001 -0.00019 0.00013 -0.00006 1.85415 A18 1.92262 0.00001 -0.00022 0.00025 0.00003 1.92266 A19 1.91473 -0.00000 0.00012 -0.00014 -0.00002 1.91471 A20 1.88501 -0.00001 0.00021 -0.00024 -0.00003 1.88498 A21 1.92894 -0.00001 -0.00004 -0.00005 -0.00009 1.92885 A22 1.90223 0.00001 -0.00016 0.00010 -0.00006 1.90217 A23 1.88123 -0.00001 0.00017 -0.00014 0.00003 1.88126 A24 1.88979 -0.00001 0.00001 -0.00001 0.00000 1.88979 A25 1.95368 0.00002 0.00015 0.00002 0.00017 1.95385 A26 1.90744 -0.00000 -0.00013 0.00008 -0.00005 1.90739 A27 2.13916 0.00001 -0.00000 0.00002 0.00002 2.13918 A28 2.11036 -0.00000 0.00004 -0.00003 0.00001 2.11037 A29 2.03366 -0.00001 -0.00004 0.00001 -0.00003 2.03364 A30 1.91511 0.00000 0.00015 -0.00009 0.00007 1.91518 A31 1.93011 0.00001 0.00000 0.00004 0.00005 1.93016 A32 1.92214 -0.00000 -0.00008 0.00004 -0.00004 1.92210 A33 1.90227 -0.00001 0.00001 -0.00003 -0.00002 1.90224 A34 1.89827 -0.00000 -0.00008 0.00004 -0.00004 1.89822 A35 1.89545 -0.00000 -0.00001 -0.00000 -0.00001 1.89544 A36 1.98661 -0.00000 0.00001 -0.00004 -0.00003 1.98659 A37 2.11825 -0.00003 0.00007 -0.00012 -0.00005 2.11819 A38 2.17830 0.00003 -0.00008 0.00016 0.00008 2.17838 A39 2.07523 0.00001 -0.00006 0.00006 0.00001 2.07523 A40 2.04801 -0.00001 -0.00003 -0.00002 -0.00005 2.04795 A41 2.15993 0.00000 0.00008 -0.00004 0.00004 2.15997 A42 2.12916 -0.00000 -0.00001 0.00001 -0.00001 2.12915 A43 2.05835 0.00002 0.00003 0.00004 0.00007 2.05843 A44 2.09565 -0.00001 -0.00002 -0.00005 -0.00007 2.09559 A45 1.99991 -0.00001 -0.00004 -0.00002 -0.00006 1.99985 A46 2.07405 0.00001 0.00014 -0.00005 0.00009 2.07414 A47 2.20922 -0.00000 -0.00010 0.00007 -0.00003 2.20919 A48 2.04434 -0.00001 -0.00003 -0.00001 -0.00004 2.04429 A49 2.11394 -0.00000 -0.00000 -0.00002 -0.00002 2.11392 A50 2.12491 0.00001 0.00003 0.00003 0.00006 2.12496 A51 2.06742 0.00000 0.00002 -0.00001 0.00001 2.06743 A52 2.12281 -0.00001 -0.00005 0.00001 -0.00003 2.12277 A53 2.09296 0.00000 0.00003 -0.00000 0.00003 2.09299 A54 1.92663 -0.00001 0.00011 -0.00015 -0.00005 1.92658 A55 2.14095 0.00001 -0.00029 0.00027 -0.00002 2.14093 A56 2.21559 -0.00000 0.00019 -0.00012 0.00007 2.21566 A57 1.92429 0.00001 0.00015 -0.00008 0.00008 1.92436 A58 2.10829 -0.00001 -0.00020 0.00005 -0.00015 2.10815 A59 2.25061 0.00001 0.00005 0.00002 0.00007 2.25068 A60 2.06753 -0.00000 0.00003 -0.00001 0.00002 2.06756 A61 2.08379 -0.00001 -0.00001 -0.00003 -0.00004 2.08374 A62 2.13186 0.00001 -0.00002 0.00004 0.00002 2.13189 A63 2.12504 0.00000 -0.00006 0.00006 -0.00000 2.12504 A64 2.08290 0.00001 0.00009 -0.00000 0.00009 2.08299 A65 2.07524 -0.00002 -0.00004 -0.00005 -0.00009 2.07515 A66 2.00442 0.00002 -0.00001 0.00007 0.00006 2.00449 A67 2.12297 -0.00000 0.00003 -0.00004 -0.00001 2.12296 A68 2.15577 -0.00001 -0.00002 -0.00003 -0.00005 2.15572 A69 2.10835 0.00001 0.00002 0.00002 0.00004 2.10839 A70 2.09896 0.00000 0.00008 -0.00001 0.00006 2.09902 A71 2.07585 -0.00001 -0.00010 -0.00001 -0.00010 2.07574 A72 2.10815 0.00001 0.00008 0.00000 0.00008 2.10823 A73 2.07251 0.00000 0.00008 -0.00003 0.00005 2.07257 A74 2.10252 -0.00001 -0.00016 0.00002 -0.00013 2.10238 A75 2.09074 0.00000 -0.00007 0.00007 0.00000 2.09074 A76 2.10071 -0.00000 -0.00004 -0.00000 -0.00004 2.10067 A77 2.09172 0.00000 0.00011 -0.00007 0.00004 2.09176 A78 2.09082 -0.00000 -0.00010 0.00007 -0.00003 2.09079 A79 2.10104 -0.00000 -0.00001 -0.00000 -0.00001 2.10103 A80 2.09132 0.00000 0.00010 -0.00006 0.00004 2.09136 A81 2.09306 -0.00001 0.00010 -0.00011 -0.00001 2.09305 A82 2.09407 0.00001 -0.00007 0.00007 -0.00000 2.09407 A83 2.09606 0.00000 -0.00003 0.00004 0.00001 2.09607 A84 3.14120 0.00000 -0.00086 0.00067 -0.00019 3.14102 A85 3.14167 0.00001 -0.00017 0.00086 0.00069 3.14235 D1 0.00567 -0.00000 0.00008 -0.00025 -0.00017 0.00550 D2 -3.12915 -0.00000 -0.00011 0.00013 0.00002 -3.12913 D3 -0.00524 0.00000 -0.00009 0.00028 0.00019 -0.00505 D4 3.13523 0.00000 0.00060 -0.00002 0.00058 3.13582 D5 -2.88148 0.00000 -0.00046 0.00030 -0.00015 -2.88163 D6 -0.80449 0.00000 -0.00034 0.00021 -0.00014 -0.80463 D7 1.31880 0.00000 -0.00021 0.00004 -0.00017 1.31862 D8 3.02631 -0.00001 0.00074 -0.00045 0.00029 3.02660 D9 0.01514 -0.00001 -0.00000 -0.00025 -0.00025 0.01489 D10 -1.01334 0.00000 -0.00028 0.00029 0.00001 -1.01333 D11 1.06146 -0.00000 -0.00039 0.00031 -0.00008 1.06138 D12 3.12979 -0.00001 -0.00055 0.00039 -0.00016 3.12964 D13 1.96758 0.00001 0.00061 0.00008 0.00068 1.96826 D14 -2.24081 -0.00000 0.00049 0.00010 0.00059 -2.24022 D15 -0.17248 -0.00000 0.00034 0.00018 0.00051 -0.17196 D16 -0.02158 0.00001 0.00002 0.00021 0.00023 -0.02135 D17 3.12551 0.00000 -0.00015 0.00022 0.00007 3.12557 D18 -3.01546 0.00000 -0.00079 0.00042 -0.00037 -3.01583 D19 0.13163 0.00000 -0.00096 0.00043 -0.00054 0.13109 D20 -0.00437 0.00000 -0.00005 0.00015 0.00010 -0.00427 D21 3.13018 -0.00000 0.00015 -0.00025 -0.00010 3.13008 D22 0.00017 0.00000 -0.00002 0.00007 0.00005 0.00022 D23 -3.13715 -0.00000 -0.00025 -0.00007 -0.00032 -3.13747 D24 -0.00427 0.00000 -0.00002 0.00022 0.00020 -0.00407 D25 3.13192 0.00000 0.00001 0.00011 0.00011 3.13203 D26 0.01751 -0.00000 -0.00003 -0.00007 -0.00010 0.01741 D27 -3.12987 0.00000 0.00015 -0.00007 0.00007 -3.12980 D28 -0.00811 -0.00000 0.00004 -0.00010 -0.00007 -0.00817 D29 3.13900 0.00000 0.00001 0.00002 0.00002 3.13903 D30 -0.91717 -0.00001 0.00021 -0.00029 -0.00008 -0.91725 D31 1.23485 0.00000 -0.00001 0.00003 0.00002 1.23487 D32 -2.99808 -0.00000 0.00013 -0.00017 -0.00004 -2.99812 D33 -2.97861 0.00000 0.00013 -0.00006 0.00007 -2.97854 D34 -0.82659 0.00001 -0.00009 0.00026 0.00017 -0.82642 D35 1.22367 0.00001 0.00004 0.00007 0.00011 1.22378 D36 1.17772 -0.00001 0.00016 -0.00024 -0.00009 1.17763 D37 -2.95345 -0.00000 -0.00006 0.00007 0.00001 -2.95344 D38 -0.90319 -0.00001 0.00007 -0.00012 -0.00005 -0.90324 D39 1.28816 0.00000 0.00001 0.00008 0.00009 1.28825 D40 -0.79418 0.00000 0.00023 -0.00001 0.00022 -0.79395 D41 -2.89789 -0.00000 0.00030 -0.00012 0.00018 -2.89771 D42 -2.94942 0.00000 -0.00002 0.00005 0.00003 -2.94939 D43 1.25143 0.00000 0.00020 -0.00004 0.00016 1.25159 D44 -0.85228 -0.00000 0.00026 -0.00015 0.00011 -0.85217 D45 -0.83442 0.00001 -0.00017 0.00034 0.00017 -0.83424 D46 -2.91675 0.00001 0.00005 0.00025 0.00030 -2.91645 D47 1.26273 0.00001 0.00011 0.00015 0.00026 1.26298 D48 -3.03732 0.00001 -0.00070 0.00044 -0.00026 -3.03758 D49 0.10518 0.00001 -0.00036 0.00010 -0.00026 0.10492 D50 1.18694 0.00001 -0.00049 0.00025 -0.00025 1.18669 D51 -1.95375 0.00000 -0.00016 -0.00009 -0.00025 -1.95400 D52 -0.93406 -0.00001 -0.00053 0.00010 -0.00043 -0.93449 D53 2.20843 -0.00001 -0.00019 -0.00024 -0.00043 2.20800 D54 1.12751 0.00000 -0.00033 0.00009 -0.00024 1.12727 D55 -0.97152 0.00000 -0.00044 0.00016 -0.00029 -0.97181 D56 -3.06660 0.00000 -0.00039 0.00011 -0.00028 -3.06688 D57 -1.03860 -0.00001 -0.00023 -0.00011 -0.00033 -1.03893 D58 -3.13763 -0.00000 -0.00034 -0.00004 -0.00038 -3.13801 D59 1.05047 -0.00000 -0.00028 -0.00008 -0.00037 1.05011 D60 -3.11142 0.00000 -0.00042 0.00012 -0.00030 -3.11172 D61 1.07273 0.00000 -0.00054 0.00019 -0.00034 1.07239 D62 -1.02235 0.00000 -0.00048 0.00015 -0.00034 -1.02268 D63 1.84711 0.00001 -0.00081 0.00014 -0.00066 1.84645 D64 -1.28693 0.00001 -0.00102 0.00058 -0.00045 -1.28738 D65 -2.27540 0.00001 -0.00084 0.00029 -0.00056 -2.27596 D66 0.87374 0.00001 -0.00106 0.00072 -0.00034 0.87340 D67 -0.18448 0.00001 -0.00070 0.00012 -0.00058 -0.18507 D68 2.96466 0.00001 -0.00091 0.00055 -0.00037 2.96429 D69 0.00611 -0.00000 0.00031 -0.00031 -0.00000 0.00611 D70 3.13945 -0.00000 0.00026 -0.00019 0.00007 3.13951 D71 -3.13635 0.00000 -0.00001 0.00001 -0.00000 -3.13635 D72 -0.00301 0.00000 -0.00006 0.00013 0.00007 -0.00295 D73 -3.14143 0.00000 -0.00025 0.00026 0.00000 -3.14142 D74 0.00681 0.00000 -0.00029 0.00033 0.00003 0.00685 D75 0.00102 -0.00000 0.00006 -0.00006 0.00000 0.00102 D76 -3.13393 0.00000 0.00002 0.00001 0.00003 -3.13390 D77 3.13623 -0.00000 0.00002 -0.00002 0.00000 3.13623 D78 -0.00231 -0.00000 -0.00001 0.00002 0.00001 -0.00231 D79 0.00277 -0.00000 0.00007 -0.00014 -0.00007 0.00271 D80 -3.13577 -0.00000 0.00004 -0.00010 -0.00006 -3.13583 D81 0.00104 -0.00000 -0.00007 0.00001 -0.00007 0.00097 D82 -3.14085 0.00000 0.00012 -0.00007 0.00005 -3.14080 D83 3.13585 -0.00000 -0.00003 -0.00006 -0.00010 3.13575 D84 -0.00604 -0.00000 0.00016 -0.00014 0.00002 -0.00602 D85 0.00408 -0.00000 0.00009 -0.00026 -0.00018 0.00390 D86 -3.13628 -0.00000 -0.00068 0.00006 -0.00061 -3.13689 D87 3.14101 -0.00000 0.00034 -0.00011 0.00023 3.14124 D88 0.00066 -0.00000 -0.00042 0.00021 -0.00021 0.00045 D89 -3.03960 -0.00002 -0.00398 -0.00044 -0.00442 -3.04402 D90 0.10189 -0.00002 -0.00417 -0.00027 -0.00444 0.09745 D91 0.10682 -0.00002 -0.00424 -0.00059 -0.00483 0.10199 D92 -3.03487 -0.00002 -0.00443 -0.00042 -0.00485 -3.03973 D93 -3.14155 0.00000 -0.00007 0.00008 0.00001 -3.14155 D94 -0.00050 0.00000 -0.00008 0.00008 -0.00000 -0.00050 D95 -0.00303 0.00000 -0.00004 0.00004 0.00000 -0.00303 D96 3.13802 -0.00000 -0.00005 0.00004 -0.00001 3.13801 D97 3.13973 0.00000 0.00008 -0.00002 0.00006 3.13979 D98 -0.00132 0.00000 0.00008 -0.00002 0.00007 -0.00125 D99 -0.00157 -0.00000 -0.00012 0.00006 -0.00006 -0.00163 D100 3.14057 -0.00000 -0.00011 0.00006 -0.00005 3.14052 D101 -3.13804 -0.00000 -0.00031 0.00006 -0.00026 -3.13830 D102 0.01141 -0.00000 -0.00062 0.00003 -0.00059 0.01081 D103 0.00365 -0.00000 -0.00013 -0.00011 -0.00024 0.00342 D104 -3.13008 -0.00000 -0.00044 -0.00014 -0.00058 -3.13066 D105 3.13905 0.00000 0.00029 -0.00007 0.00022 3.13928 D106 -0.00059 0.00000 0.00028 -0.00005 0.00022 -0.00036 D107 -0.00264 0.00000 0.00011 0.00010 0.00021 -0.00244 D108 3.14090 0.00000 0.00010 0.00011 0.00021 3.14111 D109 -0.00232 0.00000 0.00005 0.00006 0.00011 -0.00221 D110 -3.13990 -0.00000 -0.00006 -0.00000 -0.00006 -3.13996 D111 3.13152 0.00000 0.00035 0.00009 0.00045 3.13197 D112 -0.00606 0.00000 0.00025 0.00003 0.00028 -0.00578 D113 0.00031 -0.00000 -0.00001 -0.00004 -0.00005 0.00026 D114 -3.14035 -0.00000 -0.00011 0.00002 -0.00010 -3.14045 D115 3.13992 -0.00000 0.00000 -0.00005 -0.00005 3.13987 D116 -0.00075 -0.00000 -0.00010 0.00000 -0.00010 -0.00084 D117 -0.00007 0.00000 0.00005 -0.00000 0.00005 -0.00002 D118 -3.13979 -0.00000 0.00004 -0.00009 -0.00005 -3.13985 D119 3.13753 0.00000 0.00016 0.00006 0.00022 3.13775 D120 -0.00219 0.00000 0.00014 -0.00003 0.00012 -0.00208 D121 0.00107 -0.00000 -0.00007 -0.00001 -0.00008 0.00099 D122 3.14079 0.00000 -0.00006 0.00008 0.00002 3.14081 D123 -3.14145 -0.00000 0.00003 -0.00007 -0.00003 -3.14148 D124 -0.00173 0.00000 0.00005 0.00002 0.00007 -0.00166 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.018869 0.000006 NO RMS Displacement 0.002854 0.000004 NO Predicted change in Energy=-2.032430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741450 -1.569178 2.605228 2 9 0 -3.556371 -0.940555 1.735965 3 9 0 -6.924812 -0.956981 -1.503798 4 8 0 -0.781938 0.310830 -1.216083 5 7 0 -2.179591 1.986528 0.806005 6 7 0 1.562096 -1.046562 0.239690 7 7 0 -1.970051 2.726062 -0.303823 8 7 0 -3.791538 3.459853 0.798476 9 7 0 8.653159 0.781636 -1.745876 10 6 0 -1.502128 -0.186505 -0.116424 11 6 0 -0.864632 -1.548746 0.273722 12 6 0 -1.373596 0.813207 1.052400 13 6 0 -2.968101 -0.396969 -0.485997 14 6 0 -0.771951 -2.476246 -0.934559 15 6 0 0.490255 -1.366951 0.890987 16 6 0 -3.929271 -0.766409 0.447342 17 6 0 -3.407320 -0.225074 -1.795860 18 6 0 2.654380 -0.936125 1.068338 19 6 0 -5.260948 -0.960898 0.140996 20 6 0 -4.734754 -0.410320 -2.156631 21 6 0 -3.274636 2.427511 1.438884 22 6 0 2.394233 -1.182497 2.389037 23 6 0 -5.638731 -0.775297 -1.176808 24 6 0 3.950346 -0.572957 0.485862 25 6 0 -2.961779 3.596729 -0.259988 26 6 0 5.121894 -0.555714 1.249800 27 6 0 4.022028 -0.234191 -0.869115 28 6 0 6.331588 -0.206784 0.681776 29 6 0 5.227219 0.115422 -1.448208 30 6 0 6.390784 0.131619 -0.674167 31 6 0 7.638814 0.490690 -1.265712 32 1 0 -1.521196 -1.988527 1.025378 33 1 0 -0.329743 1.111238 1.133505 34 1 0 -1.697087 0.380371 1.993965 35 1 0 -0.094018 -2.052774 -1.671095 36 1 0 -1.751508 -2.610239 -1.390402 37 1 0 -0.394218 -3.450783 -0.630593 38 1 0 -1.016733 1.249300 -1.306239 39 1 0 -2.678178 0.054901 -2.541267 40 1 0 -5.972611 -1.242663 0.901324 41 1 0 -5.068800 -0.276113 -3.174431 42 1 0 -3.643940 1.976456 2.344638 43 1 0 3.068456 -1.157681 3.227576 44 1 0 -3.081901 4.354675 -1.015623 45 1 0 5.093634 -0.823396 2.296520 46 1 0 3.116299 -0.248731 -1.456674 47 1 0 7.232290 -0.197320 1.278117 48 1 0 5.274756 0.376974 -2.495377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429678 0.000000 3 F 8.719544 4.673620 0.000000 4 O 4.523004 4.240051 6.278934 0.000000 5 N 4.940924 3.365733 6.042892 2.974935 0.000000 6 N 2.557804 5.333740 8.664605 3.075108 4.849801 7 N 5.853538 4.485669 6.289229 2.842037 1.350014 8 N 7.007388 4.505306 5.884411 4.799217 2.183831 9 N 9.330250 12.812563 15.676561 9.461681 11.194299 10 C 3.788511 2.867028 5.650127 1.405442 2.455994 11 C 2.831225 3.123061 6.343149 2.384194 3.809278 12 C 3.544073 2.882264 6.362680 2.397594 1.444652 13 C 4.968955 2.361919 4.123723 2.411081 2.823486 14 C 3.955154 4.152474 6.363167 2.801277 4.992731 15 C 1.744310 4.155837 7.802966 2.978787 4.287320 16 C 5.207355 1.352749 3.580018 3.719292 3.281567 17 C 6.195844 3.606649 3.604682 2.741526 3.628802 18 C 2.534184 6.246532 9.918529 4.310657 5.654908 19 C 6.516995 2.334508 2.339616 4.849792 4.315590 20 C 7.348950 4.101468 2.349762 4.126674 4.588131 21 C 5.784706 3.392859 5.782555 4.212212 1.339449 22 C 1.711126 5.991220 10.101960 5.031399 5.785203 23 C 7.459273 3.584380 1.339378 4.976912 4.850244 24 C 3.972553 7.618968 11.062335 5.106095 6.650532 25 C 6.972085 4.992426 6.163519 4.057457 2.083485 26 C 4.696018 8.700387 12.363916 6.456525 7.744135 27 C 4.961395 8.044720 10.989019 4.847218 6.796888 28 C 6.066747 9.971031 13.456287 7.380518 8.790120 29 C 6.276172 9.402419 12.199385 6.016813 7.965133 30 C 6.749972 10.290976 13.385755 7.195397 8.892858 31 C 8.173180 11.678643 14.637337 8.422819 10.145473 32 H 2.791298 2.396898 6.054740 3.295101 4.035179 33 H 3.240070 3.870909 7.397825 2.523033 2.072517 34 H 3.181328 2.295287 6.430549 3.338674 2.055188 35 H 4.383927 4.983270 6.920151 2.503377 5.177026 36 H 4.823246 3.977379 5.432236 3.082710 5.112506 37 H 3.911613 4.679856 7.044869 3.826599 5.900484 38 H 5.131725 4.527718 6.309683 0.971587 2.521373 39 H 6.388889 4.478490 4.487109 2.327518 3.896665 40 H 6.934588 2.574124 2.602481 5.817202 4.982344 41 H 8.296715 5.180822 2.588316 4.749401 5.413958 42 H 5.645447 2.981124 5.846335 4.862519 2.124102 43 H 2.443687 6.794143 11.058552 6.060377 6.579669 44 H 7.925945 5.986302 6.574189 4.656468 3.120995 45 H 4.426398 8.668940 12.605685 6.938819 7.938332 46 H 4.886976 7.429406 10.066168 3.945535 6.177584 47 H 6.765665 10.823919 14.447825 8.408752 9.673447 48 H 7.096093 9.880736 12.312275 6.190680 8.310059 6 7 8 9 10 6 N 0.000000 7 N 5.196553 0.000000 8 N 7.020073 2.251961 0.000000 9 N 7.587354 10.895545 12.981412 0.000000 10 C 3.202496 2.955862 4.401633 10.330647 0.000000 11 C 2.478378 4.453032 5.824793 10.004889 1.553807 12 C 3.568968 2.419528 3.593836 10.409955 1.543404 13 C 4.633711 3.283689 4.147650 11.748620 1.526419 14 C 2.978361 5.375620 6.881758 10.005236 2.538782 15 C 1.294481 4.922746 6.452933 8.843216 2.525454 16 C 5.502429 4.074328 4.243060 12.865621 2.558348 17 C 5.432624 3.605707 4.522930 12.102526 2.540030 18 C 1.375477 6.056385 7.806876 6.845134 4.386587 19 C 6.824296 4.962010 4.704730 14.149173 3.846385 20 C 6.767383 4.573114 4.959895 13.447144 3.829152 21 C 6.074638 2.197295 1.320243 12.454874 3.520490 22 C 2.308814 6.447891 7.895889 7.754320 4.738244 23 C 7.343839 5.145953 5.024974 14.387703 4.310751 24 C 2.447169 6.823359 8.734876 5.378851 5.499233 25 C 6.501944 1.320420 1.351880 12.043231 4.057593 26 C 3.732749 7.967401 9.786610 4.820001 6.773518 27 C 2.817917 6.707284 8.802195 4.821617 5.575402 28 C 4.862994 8.859469 10.767336 3.501451 7.874302 29 C 4.199086 7.741172 9.877793 3.502787 6.866507 30 C 5.053659 8.761955 10.813210 2.586392 7.918986 31 C 6.446385 9.912235 11.988735 1.159354 9.237764 32 H 3.318327 4.918902 5.906842 10.902805 2.133391 33 H 3.005671 2.713702 4.196697 9.438856 2.149638 34 H 3.966850 3.294937 3.911411 11.012494 2.193878 35 H 2.721447 5.312834 7.082337 9.195248 2.807621 36 H 4.010269 5.450186 6.767491 10.949351 2.749490 37 H 3.219447 6.383059 7.832044 10.050486 3.485303 38 H 3.783019 2.023482 4.125035 9.691171 1.926864 39 H 5.189111 3.555658 4.897668 11.382443 2.705778 40 H 7.566243 5.763996 5.184719 15.000620 4.704944 41 H 7.497906 5.182248 5.601146 13.836609 4.698998 42 H 6.377480 3.221515 2.147759 13.014551 3.914408 43 H 3.347974 7.276042 8.618681 7.725612 5.745934 44 H 7.232972 2.096485 2.143652 12.288674 4.891478 45 H 4.092935 8.322024 9.976805 5.620259 7.052092 46 H 2.435103 6.004116 8.158278 5.639337 4.809366 47 H 5.826718 9.784261 11.624532 3.481631 8.845050 48 H 4.826063 7.925172 10.126762 3.484123 7.204379 11 12 13 14 15 11 C 0.000000 12 C 2.538544 0.000000 13 C 2.515620 2.524606 0.000000 14 C 1.526037 3.889793 3.057397 0.000000 15 C 1.499928 2.872818 3.846709 2.481193 0.000000 16 C 3.167682 3.064760 1.389769 3.847319 4.482152 17 C 3.535610 3.650568 1.392194 3.571384 4.869715 18 C 3.659257 4.391470 5.858236 4.257148 2.213707 19 C 4.437429 4.369166 2.443008 4.858415 5.814095 20 C 4.709615 4.805442 2.431514 4.633068 6.124038 21 C 4.793364 2.523747 3.431736 5.995289 5.373316 22 C 3.902421 4.468330 6.134940 4.769150 2.429672 23 C 5.049186 5.067947 2.784353 5.161149 6.495406 24 C 4.917436 5.530531 6.988589 5.285848 3.573063 25 C 5.582006 3.463045 4.000093 6.490873 6.154625 26 C 6.146327 6.641107 8.275639 6.572464 4.715817 27 C 5.187830 5.822544 7.002512 5.292762 4.105426 28 C 7.331640 7.781234 9.374650 7.630417 5.959104 29 C 6.545620 7.093004 8.267506 6.555198 5.487084 30 C 7.507542 7.983183 9.375689 7.627159 6.285831 31 C 8.879063 9.311348 10.672513 8.924873 7.694419 32 H 1.090628 2.805749 2.628848 2.154203 2.109586 33 H 2.846199 1.088591 3.443603 4.164430 2.621570 34 H 2.715458 1.085605 2.893086 4.194328 3.009013 35 H 2.151791 4.155550 3.522286 1.086926 2.715878 36 H 2.163937 4.222568 2.682650 1.088705 3.431618 37 H 2.157966 4.687564 3.996443 1.088484 2.727610 38 H 3.216904 2.425017 2.681573 3.752034 3.734111 39 H 3.712789 3.897616 2.124236 3.552734 4.882725 40 H 5.155485 5.039877 3.415690 5.651465 6.464069 41 H 5.584298 5.719025 3.413975 5.321703 6.972850 42 H 4.943713 2.859630 3.755316 6.231212 5.512081 43 H 4.934305 5.324248 7.128066 5.814698 3.485766 44 H 6.436542 4.442636 4.782423 7.211375 7.009455 45 H 6.333939 6.786116 8.539075 6.897599 4.843766 46 H 4.531238 5.251887 6.163124 4.511421 3.695678 47 H 8.270146 8.667952 10.353740 8.611464 6.853681 48 H 7.004884 7.548351 8.519465 6.865835 6.115569 16 17 18 19 20 16 C 0.000000 17 C 2.365890 0.000000 18 C 6.615051 6.741916 0.000000 19 C 1.380231 2.780069 7.969504 0.000000 20 C 2.748869 1.388003 8.079368 2.420559 0.000000 21 C 3.407759 4.185377 6.826754 4.136576 4.807593 22 C 6.627971 7.217204 1.368437 7.981515 8.490100 23 C 2.358007 2.380161 8.593150 1.383392 1.382186 24 C 7.882085 7.711195 1.466525 9.225907 9.079657 25 C 4.524747 4.142896 7.338423 5.120443 4.774635 26 C 9.089110 9.062718 2.503251 10.449738 10.429689 27 C 8.077095 7.486932 2.473236 9.366006 8.852680 28 C 10.278782 10.049146 3.768717 11.629618 11.426368 29 C 9.392127 8.648241 3.749434 10.662349 10.000958 30 C 10.419587 9.868550 4.258770 11.731196 11.236948 31 C 11.761609 11.081988 5.685787 13.057175 12.438277 32 H 2.761616 3.824476 4.306370 3.977927 4.789872 33 H 4.117399 4.454030 3.619521 5.440184 5.704757 34 H 2.947845 4.201694 4.639527 4.234809 5.203850 35 H 4.566364 3.786030 4.037956 5.583282 4.946699 36 H 3.394063 2.931744 5.316005 4.169134 3.785037 37 H 4.567757 4.565285 4.301606 5.520864 5.514839 38 H 3.952342 2.851037 4.887920 4.999283 4.159469 39 H 3.342390 1.079660 6.515179 3.859674 2.143333 40 H 2.146661 3.858887 8.634050 1.078867 3.402378 41 H 3.828337 2.159532 8.836527 3.390857 1.079591 42 H 3.347305 4.695364 7.055558 4.012331 5.210374 43 H 7.539959 8.248657 2.209718 8.885082 9.509906 44 H 5.392940 4.657120 8.077151 5.860147 5.170976 45 H 9.210620 9.453665 2.733332 10.577455 10.798073 46 H 7.316647 6.532473 2.657360 8.557920 7.883849 47 H 11.206895 11.074810 4.641886 12.568098 12.452028 48 H 9.730418 8.730993 4.614181 10.942643 10.046137 21 22 23 24 25 21 C 0.000000 22 C 6.787563 0.000000 23 C 4.763273 8.798271 0.000000 24 C 7.881080 2.532805 9.734259 0.000000 25 C 2.085933 7.651484 5.207806 8.106790 0.000000 26 C 8.912749 3.021730 11.033027 1.398722 9.212384 27 C 8.102642 3.763583 9.680792 1.398522 7.988776 28 C 9.989607 4.401082 12.127080 2.417184 10.085648 29 C 9.271601 4.943162 10.905774 2.417622 8.977252 30 C 10.156596 5.204089 12.074121 2.792461 9.982433 31 C 11.409185 6.607751 13.338060 4.219497 11.091958 32 H 4.769374 4.223722 4.824484 5.677383 5.909529 33 H 3.240096 3.775927 6.089492 4.644902 3.879060 34 H 2.643399 4.397446 5.189020 5.922559 4.126102 35 H 6.313577 4.840810 5.711402 4.816555 6.490929 36 H 5.975257 5.788762 4.303851 6.338929 6.424099 37 H 6.865411 4.694543 5.912824 5.329501 7.509803 38 H 3.744597 5.585999 5.047634 5.586065 3.223084 39 H 4.671899 7.181114 3.363904 7.314031 4.222465 40 H 4.586743 8.498293 2.156047 9.954204 5.816655 41 H 5.640149 9.352570 2.136471 9.738113 5.285114 42 H 1.077137 6.814725 4.894069 8.223608 3.142404 43 H 7.502522 1.076263 9.765240 2.938813 8.433935 44 H 3.126613 8.499413 5.734106 8.717139 1.076984 45 H 9.018418 2.724753 11.280513 2.155994 9.537448 46 H 7.509365 4.022783 8.775314 2.138738 7.291272 47 H 10.831023 5.060782 13.115788 3.397047 10.985428 48 H 9.631989 5.881059 11.053079 3.397678 9.121639 26 27 28 29 30 26 C 0.000000 27 C 2.408918 0.000000 28 C 1.381218 2.782100 0.000000 29 C 2.782222 1.382050 2.420801 0.000000 30 C 2.405028 2.404752 1.398786 1.397600 0.000000 31 C 3.709130 3.709971 2.447043 2.447432 1.427037 32 H 6.799556 6.115074 8.059707 7.489081 8.365578 33 H 5.701982 4.975799 6.805481 6.207795 7.028003 34 H 6.923044 6.425200 8.156360 7.737232 8.520239 35 H 6.162674 4.570804 7.087460 5.750332 6.915063 36 H 7.644305 6.265067 8.683718 7.492343 8.621352 37 H 6.507288 5.468692 7.581709 6.707225 7.672794 38 H 6.890149 5.270762 7.750497 6.347659 7.517981 39 H 8.694031 6.911760 9.572480 7.980836 9.259484 40 H 11.121213 10.200209 12.349678 11.523927 12.538914 41 H 11.113156 9.378666 12.035114 10.447064 11.736253 42 H 9.189689 8.601292 10.346149 9.825812 10.640126 43 H 2.913858 4.306392 4.246566 5.305092 5.284293 44 H 9.825798 8.458425 10.597256 9.338087 10.377021 45 H 1.080776 3.393634 2.126062 3.862928 3.379295 46 H 3.382551 1.079713 3.861711 2.142116 3.388103 47 H 2.140799 3.862350 1.080267 3.398671 2.151219 48 H 3.862592 2.141863 3.398818 1.080385 2.150005 31 32 33 34 35 31 C 0.000000 32 H 9.762243 0.000000 33 H 8.345012 3.322618 0.000000 34 H 9.889222 2.565302 1.773186 0.000000 35 H 8.150475 3.051546 4.234657 4.682168 0.000000 36 H 9.889867 2.505107 4.716027 4.516708 1.771110 37 H 8.970407 2.480022 4.891649 4.823226 1.768388 38 H 8.688822 4.021746 2.538379 3.479837 3.447929 39 H 10.404676 4.270265 4.487198 4.651538 3.446357 40 H 13.891417 4.515174 6.118555 4.701937 6.467726 41 H 12.873020 5.758146 6.552993 6.205783 5.492267 42 H 11.939123 4.686958 3.633090 2.541790 6.705427 43 H 6.617774 5.157993 4.591392 5.157305 5.899103 44 H 11.398538 6.843807 4.765817 5.174014 7.100175 45 H 4.571024 6.835884 5.874388 6.903223 6.645681 46 H 4.586541 5.540201 4.520370 5.955784 3.688724 47 H 2.666399 8.938446 7.675779 8.976633 8.112666 48 H 2.667167 8.011009 6.717019 8.292213 5.950365 36 37 38 39 40 36 H 0.000000 37 H 1.768066 0.000000 38 H 3.929760 4.789029 0.000000 39 H 3.047324 4.599671 2.390038 0.000000 40 H 4.993995 6.192013 5.970255 4.938461 0.000000 41 H 4.431177 6.196882 4.715535 2.495103 4.285192 42 H 6.210442 6.990537 4.556300 5.338271 4.227126 43 H 6.831376 5.668677 6.560320 8.232479 9.335929 44 H 7.100734 8.264203 3.740686 4.580244 6.584913 45 H 7.977604 6.751864 7.390029 9.196557 11.161726 46 H 5.410791 4.822787 4.398713 5.902923 9.442263 47 H 9.677386 8.508338 8.764587 10.623968 13.251571 48 H 7.714454 7.089881 6.462030 7.959586 11.860188 41 42 43 44 45 41 H 0.000000 42 H 6.128982 0.000000 43 H 10.391236 7.460472 0.000000 44 H 5.482009 4.154896 9.285348 0.000000 45 H 11.554475 9.175330 2.253876 10.228494 0.000000 46 H 8.363449 8.068596 4.771862 7.733275 4.280953 47 H 13.082362 11.142492 4.696828 11.504974 2.450095 48 H 10.386375 10.272644 6.322587 9.372593 4.943275 46 47 48 46 H 0.000000 47 H 4.941974 0.000000 48 H 2.475752 4.289639 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622025 0.0604035 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2677541602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2279301488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000000 -0.000203 0.000027 Rot= 1.000000 -0.000063 -0.000004 0.000017 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3315 2790. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1456 485. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519664 A.U. after 7 cycles NFock= 7 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 -0.000006725 -0.000016233 -0.000054532 2 9 -0.000000572 0.000007355 -0.000015487 3 9 -0.000037653 -0.000005258 -0.000012815 4 8 0.000016349 -0.000004362 -0.000029109 5 7 -0.000016469 0.000023141 0.000046560 6 7 0.000031313 0.000026651 -0.000003196 7 7 -0.000027269 0.000015546 -0.000000179 8 7 -0.000004618 0.000013774 -0.000022657 9 7 -0.000025362 0.000019838 0.000005103 10 6 -0.000014192 -0.000056451 0.000022925 11 6 -0.000001945 0.000033848 -0.000007593 12 6 0.000005442 -0.000021355 0.000008584 13 6 0.000014124 0.000001685 -0.000051334 14 6 0.000004223 0.000000450 0.000015051 15 6 -0.000000935 -0.000013530 0.000046848 16 6 0.000006203 -0.000003708 0.000034795 17 6 0.000028562 0.000006480 0.000036269 18 6 -0.000009183 0.000006193 -0.000016769 19 6 -0.000030285 -0.000005216 -0.000017010 20 6 -0.000031309 -0.000006840 -0.000006440 21 6 0.000041348 -0.000050294 -0.000020375 22 6 -0.000001462 -0.000012085 0.000016480 23 6 0.000066231 0.000010614 0.000019621 24 6 -0.000007589 -0.000002929 -0.000021347 25 6 -0.000007927 0.000013788 0.000015495 26 6 0.000002625 0.000010442 -0.000013028 27 6 -0.000003674 -0.000015720 0.000026214 28 6 -0.000013875 0.000001260 -0.000010581 29 6 0.000015769 0.000007393 0.000008065 30 6 -0.000015721 0.000016558 0.000003854 31 6 0.000046491 -0.000023199 -0.000008608 32 1 0.000008459 -0.000002779 0.000005838 33 1 0.000004577 -0.000009034 -0.000005163 34 1 -0.000009313 0.000001768 0.000008009 35 1 -0.000004815 0.000004454 -0.000002697 36 1 -0.000009398 0.000002605 -0.000010855 37 1 -0.000001430 -0.000003257 -0.000004911 38 1 0.000002947 0.000013309 0.000001461 39 1 -0.000004765 -0.000000942 -0.000005394 40 1 0.000006675 -0.000003655 -0.000000624 41 1 0.000001391 0.000003714 0.000003576 42 1 -0.000007321 0.000002870 0.000009319 43 1 -0.000002517 -0.000003556 -0.000002673 44 1 -0.000005503 0.000003734 0.000006638 45 1 0.000002859 0.000001810 0.000005719 46 1 -0.000004100 0.000003961 -0.000004020 47 1 0.000001211 0.000001565 -0.000000038 48 1 -0.000000868 0.000005596 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066231 RMS 0.000018382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047210 RMS 0.000010740 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= -2.69D-07 DEPred=-2.03D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.74D-03 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00106 0.00335 0.00420 0.00534 0.00663 Eigenvalues --- 0.00771 0.01092 0.01331 0.01561 0.01720 Eigenvalues --- 0.01743 0.01822 0.01848 0.02005 0.02103 Eigenvalues --- 0.02112 0.02167 0.02187 0.02196 0.02208 Eigenvalues --- 0.02225 0.02228 0.02235 0.02243 0.02255 Eigenvalues --- 0.02260 0.02286 0.02303 0.02314 0.02319 Eigenvalues --- 0.02331 0.02406 0.02522 0.02551 0.02580 Eigenvalues --- 0.02712 0.03116 0.03975 0.04851 0.05164 Eigenvalues --- 0.05529 0.05682 0.05760 0.05994 0.06021 Eigenvalues --- 0.06692 0.08113 0.08601 0.09326 0.12703 Eigenvalues --- 0.15420 0.15918 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16020 0.16032 0.16247 0.16538 0.16877 Eigenvalues --- 0.17924 0.18832 0.19741 0.22030 0.22384 Eigenvalues --- 0.22745 0.22803 0.23364 0.23640 0.24125 Eigenvalues --- 0.24539 0.24626 0.24743 0.24987 0.25002 Eigenvalues --- 0.25036 0.25355 0.25685 0.26261 0.26777 Eigenvalues --- 0.27891 0.28173 0.29520 0.30009 0.30706 Eigenvalues --- 0.32190 0.32679 0.33579 0.34361 0.34902 Eigenvalues --- 0.34974 0.35052 0.35132 0.35345 0.35757 Eigenvalues --- 0.35900 0.35933 0.35969 0.36020 0.36068 Eigenvalues --- 0.36153 0.36199 0.36267 0.36455 0.36481 Eigenvalues --- 0.36705 0.41434 0.41582 0.42138 0.42906 Eigenvalues --- 0.43486 0.44601 0.45873 0.46302 0.46533 Eigenvalues --- 0.47309 0.47928 0.48028 0.48161 0.48659 Eigenvalues --- 0.48874 0.49038 0.49399 0.50328 0.52957 Eigenvalues --- 0.53546 0.54477 0.56001 0.57603 0.61011 Eigenvalues --- 0.65181 0.65834 1.29322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.82747650D-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: 1.68767 0.14672 -0.94502 0.19403 -0.35966 RFO-DIIS coefs: 0.06666 0.20959 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00309526 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29627 -0.00005 0.00014 -0.00015 -0.00001 3.29626 R2 3.23356 -0.00000 -0.00022 0.00009 -0.00013 3.23343 R3 2.55633 -0.00002 0.00001 -0.00001 -0.00000 2.55632 R4 2.53106 0.00004 0.00010 -0.00001 0.00009 2.53115 R5 2.65590 0.00004 -0.00000 0.00004 0.00004 2.65594 R6 1.83603 0.00001 -0.00000 -0.00001 -0.00001 1.83602 R7 2.55116 0.00002 -0.00008 0.00006 -0.00002 2.55113 R8 2.73000 0.00004 0.00015 -0.00006 0.00009 2.73008 R9 2.53119 -0.00003 -0.00006 -0.00000 -0.00006 2.53113 R10 2.44621 0.00002 0.00005 -0.00002 0.00003 2.44625 R11 2.59927 -0.00001 0.00014 -0.00005 0.00008 2.59936 R12 2.49523 0.00000 -0.00000 -0.00002 -0.00002 2.49521 R13 2.49490 0.00003 0.00012 -0.00006 0.00006 2.49496 R14 2.55468 -0.00002 0.00008 -0.00004 0.00004 2.55472 R15 2.19086 -0.00002 0.00005 -0.00004 0.00001 2.19087 R16 2.93627 -0.00002 -0.00000 -0.00006 -0.00006 2.93621 R17 2.91661 0.00002 -0.00001 0.00001 0.00000 2.91661 R18 2.88451 -0.00002 -0.00015 0.00010 -0.00006 2.88446 R19 2.88379 -0.00001 -0.00016 0.00008 -0.00007 2.88372 R20 2.83445 0.00000 -0.00006 0.00006 -0.00000 2.83445 R21 2.06099 0.00000 -0.00011 0.00009 -0.00002 2.06097 R22 2.05714 0.00000 -0.00003 0.00003 0.00000 2.05714 R23 2.05150 0.00001 0.00004 -0.00005 -0.00000 2.05149 R24 2.62628 0.00001 -0.00009 0.00006 -0.00003 2.62625 R25 2.63086 -0.00003 0.00007 -0.00004 0.00002 2.63089 R26 2.05399 -0.00000 0.00003 -0.00003 0.00000 2.05400 R27 2.05735 0.00001 0.00001 0.00001 0.00002 2.05738 R28 2.05694 0.00000 0.00002 -0.00001 0.00001 2.05695 R29 2.60826 0.00001 0.00008 -0.00002 0.00006 2.60832 R30 2.62295 0.00002 -0.00007 0.00005 -0.00002 2.62293 R31 2.04026 0.00000 0.00001 -0.00001 0.00000 2.04026 R32 2.58597 0.00001 -0.00001 0.00002 0.00001 2.58598 R33 2.77133 -0.00000 -0.00009 0.00007 -0.00002 2.77131 R34 2.61423 -0.00001 -0.00012 0.00004 -0.00007 2.61416 R35 2.03876 -0.00000 -0.00001 0.00000 -0.00001 2.03875 R36 2.61195 -0.00001 0.00008 -0.00005 0.00003 2.61198 R37 2.04013 -0.00000 -0.00002 0.00001 -0.00001 2.04012 R38 2.03549 0.00000 -0.00002 0.00002 -0.00000 2.03549 R39 2.03384 -0.00000 -0.00002 0.00001 -0.00001 2.03383 R40 2.64320 -0.00000 0.00006 -0.00002 0.00004 2.64324 R41 2.64282 -0.00002 -0.00012 0.00007 -0.00005 2.64278 R42 2.03520 0.00000 -0.00001 0.00001 -0.00000 2.03520 R43 2.61012 -0.00000 0.00009 -0.00008 0.00001 2.61013 R44 2.04237 0.00001 -0.00006 0.00005 -0.00001 2.04236 R45 2.61170 0.00001 0.00007 -0.00003 0.00004 2.61174 R46 2.04036 0.00001 0.00001 -0.00001 -0.00001 2.04036 R47 2.64332 -0.00001 -0.00007 0.00005 -0.00003 2.64330 R48 2.04141 0.00000 -0.00005 0.00003 -0.00001 2.04139 R49 2.64108 -0.00001 0.00002 -0.00003 -0.00001 2.64107 R50 2.04163 -0.00000 -0.00006 0.00004 -0.00002 2.04161 R51 2.69671 0.00002 -0.00002 0.00003 0.00001 2.69672 A1 1.55953 0.00001 -0.00005 0.00005 0.00000 1.55953 A2 1.86562 0.00001 0.00016 -0.00020 -0.00003 1.86559 A3 2.09270 0.00004 -0.00007 0.00005 -0.00002 2.09268 A4 1.91237 -0.00002 -0.00004 0.00007 0.00003 1.91240 A5 2.26910 -0.00002 0.00021 -0.00016 0.00004 2.26914 A6 1.95443 -0.00001 -0.00008 0.00006 -0.00002 1.95442 A7 1.78989 0.00002 0.00006 -0.00007 -0.00001 1.78988 A8 1.79123 0.00000 -0.00015 0.00010 -0.00005 1.79118 A9 1.87178 -0.00001 -0.00021 0.00019 -0.00002 1.87176 A10 1.89721 0.00001 -0.00007 0.00002 -0.00005 1.89717 A11 1.92996 -0.00000 -0.00002 -0.00001 -0.00003 1.92992 A12 1.92150 0.00000 0.00029 -0.00029 -0.00000 1.92150 A13 1.91128 0.00001 -0.00002 -0.00002 -0.00004 1.91124 A14 1.93119 -0.00001 0.00003 0.00011 0.00014 1.93133 A15 1.93795 -0.00002 0.00007 -0.00003 0.00005 1.93800 A16 1.94731 0.00001 0.00004 0.00002 0.00006 1.94737 A17 1.85415 0.00001 -0.00010 0.00001 -0.00009 1.85407 A18 1.92266 0.00001 -0.00014 0.00021 0.00007 1.92273 A19 1.91471 -0.00000 0.00006 -0.00009 -0.00003 1.91468 A20 1.88498 -0.00001 0.00006 -0.00014 -0.00008 1.88490 A21 1.92885 0.00003 -0.00001 0.00005 0.00004 1.92889 A22 1.90217 0.00001 -0.00014 0.00013 -0.00002 1.90215 A23 1.88126 -0.00002 0.00008 -0.00014 -0.00006 1.88120 A24 1.88979 -0.00001 -0.00015 0.00010 -0.00006 1.88974 A25 1.95385 -0.00000 0.00034 -0.00019 0.00015 1.95400 A26 1.90739 0.00001 -0.00012 0.00006 -0.00007 1.90732 A27 2.13918 -0.00002 -0.00003 0.00001 -0.00002 2.13916 A28 2.11037 0.00001 0.00006 -0.00002 0.00004 2.11041 A29 2.03364 0.00000 -0.00003 0.00001 -0.00002 2.03362 A30 1.91518 -0.00000 0.00015 -0.00008 0.00006 1.91525 A31 1.93016 -0.00000 0.00004 -0.00000 0.00003 1.93019 A32 1.92210 0.00000 -0.00006 0.00005 -0.00001 1.92209 A33 1.90224 -0.00000 -0.00005 -0.00001 -0.00005 1.90219 A34 1.89822 0.00000 -0.00008 0.00006 -0.00002 1.89820 A35 1.89544 -0.00000 -0.00000 -0.00002 -0.00002 1.89542 A36 1.98659 0.00001 0.00004 -0.00003 0.00000 1.98659 A37 2.11819 -0.00003 -0.00008 -0.00005 -0.00013 2.11806 A38 2.17838 0.00002 0.00004 0.00009 0.00013 2.17851 A39 2.07523 -0.00000 -0.00005 0.00003 -0.00002 2.07521 A40 2.04795 0.00001 -0.00004 0.00001 -0.00003 2.04792 A41 2.15997 -0.00000 0.00009 -0.00004 0.00005 2.16002 A42 2.12915 -0.00000 -0.00004 0.00002 -0.00002 2.12914 A43 2.05843 0.00001 0.00016 -0.00007 0.00009 2.05852 A44 2.09559 -0.00001 -0.00012 0.00005 -0.00007 2.09551 A45 1.99985 -0.00000 -0.00006 -0.00001 -0.00006 1.99978 A46 2.07414 -0.00000 0.00012 -0.00003 0.00009 2.07423 A47 2.20919 0.00001 -0.00006 0.00004 -0.00002 2.20917 A48 2.04429 -0.00001 -0.00009 0.00003 -0.00006 2.04423 A49 2.11392 -0.00000 -0.00001 -0.00002 -0.00003 2.11389 A50 2.12496 0.00001 0.00010 -0.00001 0.00009 2.12506 A51 2.06743 -0.00000 0.00002 -0.00002 0.00000 2.06743 A52 2.12277 -0.00000 -0.00008 0.00005 -0.00003 2.12274 A53 2.09299 0.00000 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0.00023 0.00066 -2.89705 D42 -2.94939 0.00001 -0.00003 0.00058 0.00055 -2.94884 D43 1.25159 -0.00000 0.00025 0.00033 0.00058 1.25217 D44 -0.85217 -0.00000 0.00029 0.00031 0.00061 -0.85156 D45 -0.83424 0.00001 0.00015 0.00043 0.00059 -0.83366 D46 -2.91645 -0.00000 0.00043 0.00018 0.00061 -2.91584 D47 1.26298 0.00000 0.00048 0.00016 0.00064 1.26362 D48 -3.03758 0.00000 0.00005 -0.00010 -0.00006 -3.03764 D49 0.10492 -0.00000 0.00007 -0.00008 -0.00001 0.10491 D50 1.18669 0.00001 0.00033 -0.00032 0.00001 1.18670 D51 -1.95400 0.00001 0.00035 -0.00029 0.00006 -1.95394 D52 -0.93449 0.00001 -0.00003 -0.00001 -0.00005 -0.93454 D53 2.20800 0.00001 -0.00001 0.00001 0.00000 2.20801 D54 1.12727 0.00000 -0.00055 0.00035 -0.00021 1.12706 D55 -0.97181 0.00001 -0.00061 0.00041 -0.00020 -0.97201 D56 -3.06688 0.00000 -0.00060 0.00040 -0.00020 -3.06708 D57 -1.03893 -0.00001 -0.00057 0.00019 -0.00038 -1.03931 D58 -3.13801 -0.00000 -0.00063 0.00025 -0.00037 -3.13838 D59 1.05011 -0.00000 -0.00061 0.00024 -0.00037 1.04974 D60 -3.11172 -0.00000 -0.00059 0.00029 -0.00031 -3.11203 D61 1.07239 0.00000 -0.00065 0.00035 -0.00030 1.07209 D62 -1.02268 0.00000 -0.00064 0.00034 -0.00030 -1.02298 D63 1.84645 0.00002 0.00006 0.00045 0.00052 1.84696 D64 -1.28738 0.00002 0.00024 0.00024 0.00048 -1.28690 D65 -2.27596 0.00001 0.00009 0.00058 0.00068 -2.27528 D66 0.87340 0.00001 0.00027 0.00037 0.00064 0.87404 D67 -0.18507 0.00001 0.00012 0.00052 0.00064 -0.18443 D68 2.96429 0.00000 0.00030 0.00030 0.00060 2.96489 D69 0.00611 0.00000 0.00024 -0.00019 0.00005 0.00616 D70 3.13951 -0.00000 0.00015 -0.00006 0.00009 3.13960 D71 -3.13635 0.00001 0.00022 -0.00021 0.00001 -3.13635 D72 -0.00295 0.00000 0.00013 -0.00008 0.00005 -0.00290 D73 -3.14142 0.00000 -0.00005 0.00000 -0.00004 -3.14147 D74 0.00685 0.00000 0.00011 -0.00015 -0.00004 0.00680 D75 0.00102 -0.00000 -0.00003 0.00003 0.00000 0.00102 D76 -3.13390 -0.00000 0.00013 -0.00012 0.00000 -3.13389 D77 3.13623 -0.00001 -0.00018 0.00017 -0.00001 3.13622 D78 -0.00231 -0.00000 -0.00014 0.00014 -0.00001 -0.00232 D79 0.00271 -0.00000 -0.00009 0.00004 -0.00005 0.00266 D80 -3.13583 0.00000 -0.00006 0.00001 -0.00005 -3.13588 D81 0.00097 0.00000 -0.00010 0.00006 -0.00004 0.00093 D82 -3.14080 0.00000 0.00020 -0.00016 0.00003 -3.14077 D83 3.13575 -0.00000 -0.00026 0.00021 -0.00005 3.13570 D84 -0.00602 -0.00000 0.00004 -0.00001 0.00003 -0.00599 D85 0.00390 0.00000 -0.00011 0.00016 0.00005 0.00395 D86 -3.13689 -0.00000 -0.00078 0.00011 -0.00067 -3.13757 D87 3.14124 0.00000 0.00034 0.00007 0.00042 -3.14153 D88 0.00045 0.00000 -0.00032 0.00002 -0.00030 0.00015 D89 -3.04402 -0.00001 -0.00511 -0.00041 -0.00552 -3.04954 D90 0.09745 -0.00001 -0.00535 -0.00016 -0.00551 0.09194 D91 0.10199 -0.00001 -0.00559 -0.00032 -0.00591 0.09608 D92 -3.03973 -0.00001 -0.00582 -0.00008 -0.00590 -3.04563 D93 -3.14155 0.00000 -0.00003 0.00003 -0.00000 -3.14155 D94 -0.00050 -0.00000 -0.00005 0.00005 0.00000 -0.00050 D95 -0.00303 -0.00000 -0.00007 0.00007 -0.00000 -0.00303 D96 3.13801 -0.00000 -0.00009 0.00009 0.00000 3.13801 D97 3.13979 -0.00000 0.00013 -0.00008 0.00004 3.13983 D98 -0.00125 -0.00000 0.00015 -0.00010 0.00004 -0.00121 D99 -0.00163 0.00000 -0.00017 0.00014 -0.00003 -0.00166 D100 3.14052 0.00000 -0.00015 0.00012 -0.00003 3.14048 D101 -3.13830 -0.00000 -0.00044 0.00017 -0.00027 -3.13857 D102 0.01081 -0.00000 -0.00081 0.00012 -0.00069 0.01013 D103 0.00342 -0.00000 -0.00020 -0.00008 -0.00028 0.00313 D104 -3.13066 -0.00000 -0.00057 -0.00012 -0.00070 -3.13136 D105 3.13928 0.00000 0.00039 -0.00017 0.00022 3.13950 D106 -0.00036 0.00000 0.00037 -0.00014 0.00024 -0.00012 D107 -0.00244 0.00000 0.00016 0.00007 0.00023 -0.00220 D108 3.14111 0.00000 0.00014 0.00011 0.00025 3.14136 D109 -0.00221 0.00000 0.00009 0.00003 0.00012 -0.00209 D110 -3.13996 0.00000 -0.00006 -0.00000 -0.00006 -3.14002 D111 3.13197 0.00000 0.00046 0.00007 0.00053 3.13250 D112 -0.00578 0.00000 0.00031 0.00004 0.00035 -0.00543 D113 0.00026 0.00000 -0.00001 -0.00001 -0.00002 0.00024 D114 -3.14045 -0.00000 -0.00014 0.00002 -0.00011 -3.14056 D115 3.13987 0.00000 0.00001 -0.00005 -0.00004 3.13983 D116 -0.00084 -0.00000 -0.00011 -0.00001 -0.00013 -0.00097 D117 -0.00002 0.00000 0.00006 0.00004 0.00010 0.00008 D118 -3.13985 0.00000 0.00001 0.00001 0.00002 -3.13983 D119 3.13775 0.00000 0.00021 0.00007 0.00028 3.13802 D120 -0.00208 0.00000 0.00015 0.00004 0.00020 -0.00188 D121 0.00099 -0.00000 -0.00010 -0.00004 -0.00015 0.00084 D122 3.14081 -0.00000 -0.00005 -0.00002 -0.00007 3.14074 D123 -3.14148 -0.00000 0.00002 -0.00007 -0.00005 -3.14154 D124 -0.00166 -0.00000 0.00008 -0.00005 0.00003 -0.00163 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.020276 0.000006 NO RMS Displacement 0.003095 0.000004 NO Predicted change in Energy=-2.195522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741510 -1.571050 2.604021 2 9 0 -3.556115 -0.940772 1.735607 3 9 0 -6.925023 -0.956297 -1.503714 4 8 0 -0.782091 0.311359 -1.216421 5 7 0 -2.179723 1.986307 0.806871 6 7 0 1.562049 -1.046316 0.238902 7 7 0 -1.970798 2.726526 -0.302602 8 7 0 -3.791732 3.459581 0.801149 9 7 0 8.653944 0.781851 -1.744715 10 6 0 -1.502157 -0.186258 -0.116782 11 6 0 -0.864744 -1.548667 0.272782 12 6 0 -1.373225 0.813077 1.052322 13 6 0 -2.968154 -0.396525 -0.486244 14 6 0 -0.772471 -2.475844 -0.935731 15 6 0 0.490232 -1.367308 0.889976 16 6 0 -3.929200 -0.766240 0.447091 17 6 0 -3.407564 -0.224227 -1.796004 18 6 0 2.654358 -0.936429 1.067663 19 6 0 -5.260951 -0.960693 0.140901 20 6 0 -4.735046 -0.409357 -2.156618 21 6 0 -3.274381 2.426859 1.440648 22 6 0 2.394162 -1.183937 2.388144 23 6 0 -5.638872 -0.774680 -1.176763 24 6 0 3.950412 -0.573060 0.485535 25 6 0 -2.962502 3.597150 -0.257667 26 6 0 5.120805 -0.550068 1.251131 27 6 0 4.023535 -0.239955 -0.870743 28 6 0 6.330697 -0.201368 0.683375 29 6 0 5.228922 0.109435 -1.449611 30 6 0 6.391310 0.131143 -0.673947 31 6 0 7.639559 0.489931 -1.265216 32 1 0 -1.521254 -1.988540 1.024418 33 1 0 -0.329401 1.111377 1.132845 34 1 0 -1.695938 0.379931 1.994009 35 1 0 -0.094844 -2.052213 -1.672459 36 1 0 -1.752186 -2.609793 -1.391274 37 1 0 -0.394584 -3.450442 -0.632132 38 1 0 -1.016987 1.249820 -1.306348 39 1 0 -2.678595 0.055967 -2.541498 40 1 0 -5.972448 -1.242722 0.901279 41 1 0 -5.069215 -0.274865 -3.174336 42 1 0 -3.643159 1.975153 2.346290 43 1 0 3.068384 -1.160315 3.226713 44 1 0 -3.083112 4.355548 -1.012767 45 1 0 5.091533 -0.812667 2.299103 46 1 0 3.118770 -0.258648 -1.459661 47 1 0 7.230416 -0.187421 1.281097 48 1 0 5.277472 0.366477 -2.497838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429557 0.000000 3 F 8.719354 4.673647 0.000000 4 O 4.523340 4.239989 6.278941 0.000000 5 N 4.941471 3.365233 6.042813 2.975321 0.000000 6 N 2.557815 5.333561 8.664595 3.075100 4.849768 7 N 5.854420 4.485153 6.288895 2.842731 1.350002 8 N 7.007702 4.504646 5.884716 4.799982 2.183837 9 N 9.330287 12.812713 15.677483 9.462517 11.195073 10 C 3.788727 2.866946 5.650134 1.405462 2.456068 11 C 2.831118 3.122959 6.343013 2.384167 3.809260 12 C 3.544564 2.882338 6.362898 2.397573 1.444698 13 C 4.968989 2.361890 4.123760 2.411043 2.823413 14 C 3.954824 4.152249 6.362824 2.801318 4.992775 15 C 1.744306 4.155713 7.802863 2.978865 4.287458 16 C 5.207264 1.352748 3.580044 3.719245 3.281253 17 C 6.195883 3.606630 3.604702 2.741510 3.628913 18 C 2.534191 6.246290 9.918513 4.310823 5.654974 19 C 6.516827 2.334512 2.339639 4.849806 4.315355 20 C 7.348869 4.101426 2.349772 4.126651 4.588153 21 C 5.784816 3.392243 5.782923 4.212703 1.339416 22 C 1.711058 5.990888 10.101762 5.031639 5.785438 23 C 7.459076 3.584322 1.339427 4.976884 4.850110 24 C 3.972532 7.618782 11.062507 5.106411 6.650727 25 C 6.972750 4.991818 6.163447 4.058302 2.083458 26 C 4.695843 8.699213 12.363501 6.455622 7.741335 27 C 4.961601 8.045825 10.990210 4.849483 6.800812 28 C 6.066623 9.970104 13.456128 7.379964 8.787970 29 C 6.276370 9.403479 12.200700 6.018923 7.968838 30 C 6.750020 10.291075 13.386402 7.196141 8.893653 31 C 8.173232 11.678826 14.638152 8.423685 10.146477 32 H 2.790975 2.396721 6.054560 3.295035 4.034887 33 H 3.241392 3.871217 7.397901 2.522698 2.072547 34 H 3.181131 2.295928 6.431399 3.338664 2.055185 35 H 4.383981 4.983033 6.919599 2.503348 5.177204 36 H 4.822850 3.977081 5.431845 3.082983 5.112608 37 H 3.910947 4.679735 7.044647 3.826578 5.900482 38 H 5.132310 4.527621 6.309580 0.971582 2.521916 39 H 6.389105 4.478521 4.487073 2.327612 3.897006 40 H 6.934289 2.574090 2.602582 5.817183 4.981998 41 H 8.296627 5.180776 2.588310 4.749370 5.414062 42 H 5.645113 2.980457 5.846927 4.862800 2.124048 43 H 2.443520 6.793790 11.058333 6.060811 6.580235 44 H 7.926756 5.985674 6.573964 4.657428 3.120977 45 H 4.426152 8.666935 12.604747 6.936988 7.932980 46 H 4.887460 7.431629 10.068089 3.949784 6.184740 47 H 6.765387 10.822356 14.447242 8.407536 9.669576 48 H 7.096332 9.882470 12.314174 6.193817 8.315931 6 7 8 9 10 6 N 0.000000 7 N 5.196977 0.000000 8 N 7.020129 2.251985 0.000000 9 N 7.587616 10.897092 12.982547 0.000000 10 C 3.202432 2.956090 4.401920 10.331205 0.000000 11 C 2.478473 4.453280 5.824859 10.005350 1.553773 12 C 3.568589 2.419546 3.593919 10.410020 1.543405 13 C 4.633660 3.283580 4.147918 11.749277 1.526389 14 C 2.978808 5.376011 6.882003 10.006215 2.538764 15 C 1.294498 4.923250 6.453059 8.843455 2.525480 16 C 5.502327 4.073916 4.242855 12.866084 2.558294 17 C 5.432654 3.605758 4.523630 12.103504 2.540041 18 C 1.375521 6.056974 7.806921 6.845217 4.386602 19 C 6.824241 4.961591 4.704610 14.149782 3.846386 20 C 6.767395 4.572986 4.960535 13.448186 3.829135 21 C 6.074388 2.197282 1.320275 12.455422 3.520617 22 C 2.308808 6.448622 7.895955 7.754335 4.738282 23 C 7.343784 5.145617 5.025239 14.388536 4.310709 24 C 2.447259 6.824160 8.735136 5.378942 5.499355 25 C 6.502300 1.320409 1.351902 12.044876 4.057910 26 C 3.733044 7.964986 9.783307 4.819977 6.772531 27 C 2.817879 6.712289 8.806827 4.821681 5.577151 28 C 4.863280 8.857739 10.764757 3.501403 7.873632 29 C 4.199142 7.746016 9.882389 3.502857 6.868136 30 C 5.053856 8.763491 10.814285 2.586403 7.919469 31 C 6.446592 9.914028 11.990126 1.159359 9.238350 32 H 3.318370 4.918833 5.906517 10.903111 2.133289 33 H 3.005387 2.713559 4.196645 9.438720 2.149600 34 H 3.965988 3.294917 3.911459 11.011797 2.193982 35 H 2.722210 5.313385 7.082768 9.196653 2.807570 36 H 4.010746 5.450623 6.767848 10.950603 2.749611 37 H 3.219772 6.383414 7.832199 10.051169 3.485283 38 H 3.783050 2.024333 4.125991 9.692166 1.926858 39 H 5.189288 3.556053 4.898668 11.383682 2.705906 40 H 7.566106 5.763459 5.184323 15.001051 4.704898 41 H 7.497932 5.182218 5.602011 13.837831 4.698977 42 H 6.376876 3.221488 2.147805 13.014570 3.914372 43 H 3.347993 7.277153 8.619049 7.725645 5.746093 44 H 7.233556 2.096494 2.143640 12.290873 4.891852 45 H 4.093443 8.316927 9.970375 5.620118 7.050222 46 H 2.434936 6.012799 8.166488 5.639331 4.812642 47 H 5.827028 9.780672 11.619756 3.481588 8.843749 48 H 4.825981 7.932611 10.134154 3.484293 7.206824 11 12 13 14 15 11 C 0.000000 12 C 2.538517 0.000000 13 C 2.515529 2.524703 0.000000 14 C 1.525999 3.889763 3.057226 0.000000 15 C 1.499926 2.872787 3.846665 2.481224 0.000000 16 C 3.167564 3.064891 1.389753 3.847061 4.482054 17 C 3.535527 3.650685 1.392207 3.571214 4.869696 18 C 3.659337 4.391176 5.858222 4.257527 2.213746 19 C 4.437312 4.369366 2.443054 4.858114 5.813996 20 C 4.709485 4.805568 2.431506 4.632811 6.123963 21 C 4.793232 2.523784 3.431936 5.995267 5.373198 22 C 3.902340 4.468299 6.134865 4.769144 2.429627 23 C 5.049013 5.068090 2.784340 5.160806 6.495270 24 C 4.917601 5.530256 6.988711 5.286417 3.573129 25 C 5.582239 3.463081 4.000215 6.491322 6.155022 26 C 6.146639 6.638533 8.274861 6.574320 4.715986 27 C 5.188029 5.825124 7.004004 5.291984 4.105519 28 C 7.331997 7.779179 9.374153 7.632151 5.959290 29 C 6.545892 7.095289 8.268986 6.554728 5.487224 30 C 7.507888 7.983298 9.376206 7.627887 6.286011 31 C 8.879442 9.311588 10.673153 8.925616 7.694613 32 H 1.090619 2.805664 2.628713 2.154141 2.109520 33 H 2.846424 1.088593 3.443579 4.164549 2.621958 34 H 2.715326 1.085603 2.893626 4.194236 3.008500 35 H 2.151806 4.155548 3.521977 1.086927 2.716152 36 H 2.163936 4.222654 2.682575 1.088716 3.431662 37 H 2.157932 4.687507 3.996368 1.088491 2.727482 38 H 3.216886 2.425072 2.681432 3.752029 3.734288 39 H 3.712825 3.897787 2.124303 3.552726 4.882846 40 H 5.155313 5.040037 3.415706 5.651102 6.463890 41 H 5.584153 5.719143 3.413955 5.321435 6.972769 42 H 4.943311 2.859611 3.755494 6.230881 5.511607 43 H 4.934169 5.324485 7.128059 5.814526 3.485693 44 H 6.436890 4.442680 4.782535 7.211998 7.010014 45 H 6.334423 6.781637 8.537558 6.900496 4.844093 46 H 4.531433 5.257059 6.165809 4.509125 3.695826 47 H 8.270509 8.664639 10.352684 8.613792 6.853846 48 H 7.005064 7.552142 8.521680 6.864457 6.115633 16 17 18 19 20 16 C 0.000000 17 C 2.365874 0.000000 18 C 6.614930 6.742011 0.000000 19 C 1.380263 2.780113 7.969416 0.000000 20 C 2.748828 1.387992 8.079423 2.420567 0.000000 21 C 3.407613 4.185918 6.826475 4.136582 4.808117 22 C 6.627750 7.217214 1.368442 7.981272 8.490020 23 C 2.357955 2.380167 8.593095 1.383353 1.382201 24 C 7.882073 7.711479 1.466515 9.225954 9.079920 25 C 4.524418 4.143366 7.338865 5.120122 4.774937 26 C 9.088223 9.062246 2.503258 10.449023 10.429303 27 C 8.078345 7.488497 2.473285 9.367207 8.854090 28 C 10.278151 10.048959 3.768748 11.629151 11.426263 29 C 9.393374 8.649868 3.749518 10.663599 10.002482 30 C 10.419930 9.869308 4.258841 11.731635 11.237715 31 C 11.762064 11.082901 5.685865 13.057742 12.439219 32 H 2.761436 3.824363 4.306337 3.977739 4.789705 33 H 4.117554 4.453884 3.619471 5.440368 5.704639 34 H 2.948579 4.202246 4.638533 4.235634 5.204503 35 H 4.566017 3.785619 4.038732 5.582863 4.946197 36 H 3.393768 2.931725 5.316403 4.168756 3.784854 37 H 4.567622 4.565207 4.301814 5.520685 5.514695 38 H 3.952219 2.850866 4.888188 4.999213 4.159302 39 H 3.342410 1.079660 6.515464 3.859718 2.143280 40 H 2.146668 3.858925 8.633844 1.078862 3.402411 41 H 3.828291 2.159501 8.836616 3.390858 1.079586 42 H 3.347239 4.695889 7.054850 4.012503 5.210977 43 H 7.539746 8.248749 2.209760 8.884813 9.509874 44 H 5.392566 4.657582 8.077857 5.859723 5.171228 45 H 9.209002 9.452556 2.733420 10.576090 10.797118 46 H 7.318964 6.535086 2.657523 8.560046 7.886120 47 H 11.205696 11.074138 4.641862 12.567110 12.451483 48 H 9.732341 8.733347 4.614227 10.944527 10.048326 21 22 23 24 25 21 C 0.000000 22 C 6.787340 0.000000 23 C 4.763561 8.798051 0.000000 24 C 7.880951 2.532786 9.734385 0.000000 25 C 2.085934 7.651990 5.207744 8.107488 0.000000 26 C 8.909386 3.021452 11.032488 1.398745 9.209546 27 C 8.106417 3.763815 9.682029 1.398498 7.993994 28 C 9.986920 4.400907 12.126805 2.417241 10.083543 29 C 9.275247 4.943383 10.907110 2.417681 8.982444 30 C 10.157136 5.204136 12.074710 2.792541 9.984001 31 C 11.409973 6.607803 13.338808 4.219584 11.093857 32 H 4.768905 4.223460 4.824255 5.677420 5.909388 33 H 3.240084 3.776511 6.089498 4.644689 3.878893 34 H 2.643408 4.396584 5.189764 5.921566 4.126103 35 H 6.313714 4.841235 5.710872 4.817564 6.491564 36 H 5.975342 5.788719 4.303485 6.339583 6.424645 37 H 6.865298 4.694275 5.912604 5.329868 7.510191 38 H 3.745295 5.586447 5.047496 5.586482 3.224084 39 H 4.672640 7.181336 3.363885 7.314528 4.223323 40 H 4.586536 8.497905 2.156061 9.954116 5.816124 41 H 5.640817 9.352518 2.136497 9.738441 5.285612 42 H 1.077137 6.814018 4.894523 8.223023 3.142413 43 H 7.502567 1.076258 9.765021 2.938860 8.434806 44 H 3.126607 8.500155 5.733938 8.718173 1.076983 45 H 9.012213 2.724257 11.279392 2.156061 9.531581 46 H 7.516390 4.023284 8.777392 2.138754 7.300262 47 H 10.826388 5.060430 13.115050 3.397067 10.981181 48 H 9.637999 5.881333 11.055046 3.397696 9.129774 26 27 28 29 30 26 C 0.000000 27 C 2.408842 0.000000 28 C 1.381223 2.782044 0.000000 29 C 2.782201 1.382071 2.420772 0.000000 30 C 2.405027 2.404745 1.398772 1.397595 0.000000 31 C 3.709140 3.709983 2.447043 2.447438 1.427044 32 H 6.799820 6.115052 8.059989 7.489138 8.365773 33 H 5.699047 4.978807 6.803104 6.210308 7.028038 34 H 6.919881 6.426775 8.153683 7.738564 8.519593 35 H 6.164967 4.570347 7.089651 5.750205 6.916231 36 H 7.646095 6.264665 8.685486 7.492227 8.622285 37 H 6.509867 5.466620 7.583959 6.705580 7.673190 38 H 6.888598 5.274092 7.749413 6.350778 7.518925 39 H 8.693788 6.913576 9.572532 7.982724 9.260484 40 H 11.120361 10.201239 12.349060 11.525003 12.539192 41 H 11.112920 9.380078 12.035170 10.448635 11.737138 42 H 9.186032 8.604313 10.343130 9.828712 10.640149 43 H 2.913376 4.306799 4.246273 5.305488 5.284397 44 H 9.823164 8.464234 10.595385 9.343994 10.379069 45 H 1.080768 3.393603 2.125980 3.862901 3.379234 46 H 3.382523 1.079710 3.861653 2.142038 3.388038 47 H 2.140764 3.862287 1.080259 3.398657 2.151227 48 H 3.862560 2.141858 3.398801 1.080374 2.150022 31 32 33 34 35 31 C 0.000000 32 H 9.762465 0.000000 33 H 8.345131 3.322913 0.000000 34 H 9.888688 2.565204 1.773144 0.000000 35 H 8.151646 3.051532 4.234743 4.682074 0.000000 36 H 9.890857 2.504965 4.716205 4.516829 1.771085 37 H 8.970774 2.480061 4.891787 4.823059 1.768381 38 H 8.689932 4.021658 2.538031 3.479948 3.447870 39 H 10.405840 4.270270 4.487025 4.652030 3.446073 40 H 13.891815 4.514924 6.118773 4.702722 6.467274 41 H 12.874105 5.757972 6.552809 6.206411 5.491718 42 H 11.939371 4.686223 3.633118 2.541752 6.705264 43 H 6.617883 5.157599 4.592364 5.156615 5.899439 44 H 11.400982 6.843755 4.765629 5.174020 7.101010 45 H 4.570948 6.836406 5.869295 6.898198 6.648931 46 H 4.586471 5.540125 4.526360 5.959616 3.686390 47 H 2.666441 8.938772 7.672007 8.972733 8.115441 48 H 2.667219 8.010934 6.721143 8.294897 5.949208 36 37 38 39 40 36 H 0.000000 37 H 1.768070 0.000000 38 H 3.929929 4.788989 0.000000 39 H 3.047544 4.599705 2.389941 0.000000 40 H 4.993525 6.191764 5.970174 4.938500 0.000000 41 H 4.431013 6.196714 4.715357 2.494995 4.285232 42 H 6.210224 6.990087 4.556825 5.338925 4.227098 43 H 6.831155 5.668114 6.561071 8.232822 9.335474 44 H 7.101451 8.264778 3.741739 4.581162 6.584259 45 H 7.980290 6.756291 7.386958 9.195696 11.160221 46 H 5.409137 4.818299 4.404936 5.905826 9.444187 47 H 9.679700 8.511661 8.762431 10.623557 13.250417 48 H 7.713543 7.086744 6.466850 7.962243 11.861880 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.391244 7.459967 0.000000 44 H 5.482491 4.154901 9.286487 0.000000 45 H 11.553725 9.168915 2.252654 10.222708 0.000000 46 H 8.365612 8.074578 4.772593 7.742988 4.281009 47 H 13.082028 11.137594 4.696218 11.500837 2.449917 48 H 10.388594 10.277697 6.323105 9.381763 4.943238 46 47 48 46 H 0.000000 47 H 4.941909 0.000000 48 H 2.475599 4.289656 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896809 0.0621936 0.0604019 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2169358493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.1771129193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000031 -0.000126 0.000050 Rot= 1.000000 -0.000128 -0.000002 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3402 3106. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519683 A.U. after 7 cycles NFock= 7 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 -0.000033104 -0.000004335 -0.000055424 2 9 0.000005168 0.000011529 -0.000012486 3 9 -0.000005353 -0.000001405 0.000000242 4 8 0.000005306 0.000015938 -0.000026328 5 7 0.000035657 0.000004046 0.000039821 6 7 0.000034392 0.000018195 0.000017362 7 7 -0.000010829 0.000006255 -0.000007040 8 7 0.000025866 -0.000008050 -0.000014548 9 7 -0.000029575 -0.000031667 -0.000006722 10 6 0.000002426 -0.000049617 0.000010847 11 6 -0.000000585 0.000037297 0.000003599 12 6 -0.000022437 0.000001249 0.000011091 13 6 -0.000000847 0.000007928 -0.000057612 14 6 0.000006769 -0.000017710 -0.000004927 15 6 0.000018116 -0.000011902 0.000038241 16 6 -0.000015338 -0.000012072 0.000043521 17 6 0.000028473 0.000007689 0.000036992 18 6 -0.000040621 0.000005037 -0.000025243 19 6 0.000008568 -0.000000192 0.000001866 20 6 -0.000031837 -0.000014092 0.000004448 21 6 0.000005601 -0.000035750 -0.000019872 22 6 0.000018462 -0.000018019 0.000025184 23 6 0.000019825 0.000011511 -0.000026275 24 6 0.000015025 -0.000000216 -0.000009560 25 6 -0.000037135 0.000015274 0.000017722 26 6 0.000010483 0.000014292 -0.000018917 27 6 -0.000007210 0.000004219 -0.000011503 28 6 -0.000032506 -0.000010537 0.000002351 29 6 0.000007373 -0.000008364 0.000035244 30 6 -0.000002376 -0.000017188 -0.000030981 31 6 0.000041721 0.000072304 0.000022596 32 1 0.000006821 -0.000010155 0.000010022 33 1 0.000003907 -0.000009903 -0.000005537 34 1 -0.000018780 -0.000012571 0.000005914 35 1 -0.000002219 0.000007802 -0.000000399 36 1 -0.000003881 0.000005074 -0.000004988 37 1 -0.000003619 -0.000000836 -0.000006542 38 1 0.000004859 0.000008541 0.000001355 39 1 0.000000449 -0.000001057 0.000001120 40 1 0.000001921 -0.000003642 -0.000001942 41 1 -0.000003588 0.000004541 0.000002795 42 1 -0.000010316 0.000010104 0.000010512 43 1 0.000003419 0.000000167 -0.000006381 44 1 -0.000001407 0.000004095 0.000004625 45 1 -0.000000013 -0.000002705 0.000007986 46 1 -0.000005795 0.000001210 0.000004130 47 1 0.000007388 0.000001276 -0.000001360 48 1 0.000001377 0.000006407 -0.000005000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072304 RMS 0.000019056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057243 RMS 0.000010470 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= -1.92D-07 DEPred=-2.20D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.20D-02 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00074 0.00269 0.00415 0.00548 0.00664 Eigenvalues --- 0.00744 0.01092 0.01332 0.01559 0.01732 Eigenvalues --- 0.01753 0.01835 0.01849 0.02026 0.02108 Eigenvalues --- 0.02117 0.02179 0.02187 0.02204 0.02221 Eigenvalues --- 0.02225 0.02229 0.02239 0.02255 0.02260 Eigenvalues --- 0.02285 0.02296 0.02313 0.02319 0.02331 Eigenvalues --- 0.02402 0.02497 0.02523 0.02561 0.02639 Eigenvalues --- 0.02782 0.03973 0.04192 0.04904 0.05144 Eigenvalues --- 0.05541 0.05681 0.05760 0.05991 0.06013 Eigenvalues --- 0.06757 0.08136 0.08883 0.09402 0.12692 Eigenvalues --- 0.15418 0.15960 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16009 Eigenvalues --- 0.16027 0.16035 0.16341 0.16574 0.16882 Eigenvalues --- 0.18026 0.18795 0.19779 0.22045 0.22396 Eigenvalues --- 0.22746 0.22845 0.23336 0.23707 0.24095 Eigenvalues --- 0.24614 0.24647 0.24724 0.24989 0.25010 Eigenvalues --- 0.25040 0.25358 0.25668 0.26530 0.27044 Eigenvalues --- 0.27988 0.28039 0.29504 0.29922 0.30687 Eigenvalues --- 0.32314 0.32784 0.33882 0.34440 0.34913 Eigenvalues --- 0.34976 0.35022 0.35134 0.35374 0.35825 Eigenvalues --- 0.35898 0.35934 0.35989 0.36021 0.36056 Eigenvalues --- 0.36152 0.36240 0.36339 0.36465 0.36482 Eigenvalues --- 0.37011 0.41412 0.41774 0.42139 0.42918 Eigenvalues --- 0.43500 0.44701 0.45795 0.46353 0.46551 Eigenvalues --- 0.47296 0.47828 0.48053 0.48182 0.48724 Eigenvalues --- 0.48851 0.49173 0.49341 0.50793 0.53129 Eigenvalues --- 0.53606 0.55158 0.56175 0.57143 0.61048 Eigenvalues --- 0.64555 0.65845 1.29460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.85488067D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25455 0.27447 -0.80367 0.32281 -0.07866 RFO-DIIS coefs: 0.03050 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00156969 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29626 -0.00005 -0.00003 -0.00004 -0.00007 3.29619 R2 3.23343 0.00002 -0.00007 0.00005 -0.00002 3.23341 R3 2.55632 -0.00001 -0.00001 0.00001 0.00000 2.55633 R4 2.53115 0.00001 0.00007 -0.00004 0.00003 2.53118 R5 2.65594 0.00003 0.00002 0.00003 0.00005 2.65599 R6 1.83602 0.00001 -0.00001 0.00001 0.00000 1.83603 R7 2.55113 0.00002 -0.00001 0.00002 0.00001 2.55114 R8 2.73008 -0.00000 0.00003 0.00000 0.00004 2.73012 R9 2.53113 -0.00001 -0.00004 0.00002 -0.00002 2.53111 R10 2.44625 0.00000 0.00003 -0.00003 0.00000 2.44625 R11 2.59936 -0.00004 0.00005 -0.00007 -0.00002 2.59934 R12 2.49521 0.00001 -0.00003 0.00005 0.00002 2.49523 R13 2.49496 0.00000 0.00002 0.00000 0.00002 2.49498 R14 2.55472 -0.00003 0.00004 -0.00007 -0.00003 2.55469 R15 2.19087 -0.00003 0.00000 -0.00001 -0.00001 2.19086 R16 2.93621 -0.00001 -0.00005 -0.00002 -0.00007 2.93614 R17 2.91661 0.00000 -0.00002 0.00006 0.00004 2.91665 R18 2.88446 -0.00001 -0.00002 -0.00003 -0.00005 2.88441 R19 2.88372 0.00001 -0.00003 0.00001 -0.00003 2.88370 R20 2.83445 0.00000 0.00001 -0.00002 -0.00002 2.83443 R21 2.06097 0.00001 -0.00001 0.00004 0.00003 2.06100 R22 2.05714 0.00000 0.00001 -0.00001 -0.00000 2.05714 R23 2.05149 0.00001 -0.00001 0.00004 0.00002 2.05151 R24 2.62625 0.00001 0.00000 -0.00001 -0.00001 2.62624 R25 2.63089 -0.00003 0.00001 -0.00003 -0.00002 2.63087 R26 2.05400 -0.00000 -0.00000 0.00001 0.00001 2.05401 R27 2.05738 0.00000 0.00002 -0.00001 0.00001 2.05739 R28 2.05695 -0.00000 0.00001 -0.00000 0.00000 2.05695 R29 2.60832 -0.00001 0.00004 -0.00003 0.00001 2.60833 R30 2.62293 0.00002 -0.00001 0.00002 0.00001 2.62293 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58598 0.00002 0.00000 0.00002 0.00003 2.58601 R33 2.77131 0.00001 -0.00001 0.00001 -0.00000 2.77131 R34 2.61416 0.00001 -0.00005 0.00003 -0.00002 2.61414 R35 2.03875 -0.00000 -0.00001 0.00000 -0.00001 2.03875 R36 2.61198 -0.00002 0.00001 -0.00001 -0.00000 2.61198 R37 2.04012 -0.00000 -0.00001 0.00000 -0.00001 2.04012 R38 2.03549 0.00000 0.00000 -0.00001 -0.00000 2.03549 R39 2.03383 -0.00000 -0.00000 -0.00001 -0.00001 2.03382 R40 2.64324 -0.00001 0.00002 -0.00001 0.00001 2.64325 R41 2.64278 -0.00001 -0.00003 -0.00001 -0.00003 2.64274 R42 2.03520 0.00000 -0.00000 0.00001 0.00000 2.03521 R43 2.61013 -0.00002 0.00001 -0.00002 -0.00001 2.61012 R44 2.04236 0.00001 -0.00001 0.00001 0.00001 2.04236 R45 2.61174 0.00000 0.00002 -0.00001 0.00002 2.61175 R46 2.04036 0.00000 -0.00000 0.00000 0.00000 2.04036 R47 2.64330 -0.00000 -0.00002 -0.00000 -0.00002 2.64328 R48 2.04139 0.00001 -0.00001 0.00001 0.00000 2.04140 R49 2.64107 -0.00001 -0.00001 -0.00001 -0.00002 2.64105 R50 2.04161 0.00001 -0.00001 0.00001 -0.00000 2.04161 R51 2.69672 0.00001 0.00001 0.00001 0.00002 2.69674 A1 1.55953 0.00000 0.00002 -0.00004 -0.00001 1.55952 A2 1.86559 0.00001 -0.00007 0.00010 0.00003 1.86562 A3 2.09268 0.00002 -0.00006 0.00010 0.00004 2.09272 A4 1.91240 -0.00002 0.00009 -0.00018 -0.00009 1.91231 A5 2.26914 -0.00001 -0.00000 0.00003 0.00003 2.26917 A6 1.95442 0.00000 -0.00001 -0.00002 -0.00002 1.95439 A7 1.78988 0.00001 -0.00008 0.00014 0.00006 1.78994 A8 1.79118 0.00002 -0.00003 0.00001 -0.00003 1.79115 A9 1.87176 -0.00001 0.00003 -0.00004 -0.00000 1.87176 A10 1.89717 0.00001 -0.00012 0.00018 0.00006 1.89723 A11 1.92992 0.00000 -0.00006 0.00003 -0.00003 1.92989 A12 1.92150 -0.00000 -0.00002 -0.00002 -0.00004 1.92146 A13 1.91124 0.00002 0.00003 -0.00007 -0.00005 1.91119 A14 1.93133 -0.00002 0.00014 -0.00008 0.00006 1.93140 A15 1.93800 -0.00001 0.00005 -0.00006 -0.00000 1.93799 A16 1.94737 0.00001 0.00003 0.00001 0.00004 1.94741 A17 1.85407 0.00001 -0.00006 0.00004 -0.00002 1.85405 A18 1.92273 0.00001 0.00008 -0.00007 0.00001 1.92274 A19 1.91468 -0.00000 -0.00003 0.00005 0.00002 1.91470 A20 1.88490 -0.00001 -0.00008 0.00002 -0.00005 1.88485 A21 1.92889 0.00000 -0.00003 0.00010 0.00008 1.92897 A22 1.90215 0.00001 -0.00002 0.00003 0.00001 1.90216 A23 1.88120 -0.00000 -0.00001 0.00000 -0.00000 1.88120 A24 1.88974 -0.00001 -0.00004 -0.00010 -0.00014 1.88960 A25 1.95400 -0.00001 0.00012 -0.00007 0.00005 1.95405 A26 1.90732 0.00001 -0.00003 0.00004 0.00001 1.90733 A27 2.13916 -0.00003 0.00002 -0.00007 -0.00005 2.13911 A28 2.11041 0.00002 -0.00000 0.00004 0.00003 2.11044 A29 2.03362 0.00001 -0.00002 0.00003 0.00001 2.03363 A30 1.91525 -0.00001 0.00003 -0.00005 -0.00002 1.91523 A31 1.93019 -0.00001 0.00004 -0.00006 -0.00002 1.93017 A32 1.92209 0.00001 -0.00001 0.00006 0.00005 1.92214 A33 1.90219 0.00000 -0.00004 0.00000 -0.00003 1.90215 A34 1.89820 0.00000 -0.00001 0.00004 0.00003 1.89823 A35 1.89542 -0.00000 -0.00002 0.00001 -0.00000 1.89542 A36 1.98659 0.00001 -0.00001 0.00005 0.00004 1.98663 A37 2.11806 -0.00002 -0.00008 -0.00003 -0.00011 2.11795 A38 2.17851 0.00001 0.00009 -0.00002 0.00007 2.17858 A39 2.07521 -0.00001 0.00001 -0.00004 -0.00004 2.07518 A40 2.04792 0.00002 -0.00004 0.00006 0.00003 2.04795 A41 2.16002 -0.00001 0.00003 -0.00002 0.00001 2.16003 A42 2.12914 -0.00000 -0.00000 -0.00002 -0.00002 2.12912 A43 2.05852 0.00000 0.00006 -0.00005 0.00001 2.05853 A44 2.09551 0.00000 -0.00006 0.00006 0.00001 2.09552 A45 1.99978 0.00000 -0.00003 0.00001 -0.00002 1.99977 A46 2.07423 -0.00002 0.00005 -0.00007 -0.00002 2.07421 A47 2.20917 0.00001 -0.00002 0.00006 0.00004 2.20920 A48 2.04423 0.00000 -0.00004 0.00001 -0.00002 2.04421 A49 2.11389 -0.00000 -0.00002 0.00000 -0.00001 2.11388 A50 2.12506 0.00000 0.00006 -0.00002 0.00004 2.12509 A51 2.06743 -0.00000 -0.00000 0.00000 0.00000 2.06743 A52 2.12274 0.00000 -0.00002 0.00003 0.00001 2.12275 A53 2.09301 -0.00000 0.00002 -0.00003 -0.00001 2.09300 A54 1.92659 0.00000 -0.00004 0.00011 0.00007 1.92666 A55 2.14089 0.00002 0.00001 -0.00003 -0.00002 2.14087 A56 2.21569 -0.00002 0.00003 -0.00009 -0.00006 2.21564 A57 1.92443 -0.00002 0.00003 -0.00001 0.00001 1.92445 A58 2.10799 0.00001 -0.00007 0.00004 -0.00003 2.10796 A59 2.25076 0.00000 0.00004 -0.00002 0.00002 2.25078 A60 2.06758 -0.00000 0.00001 -0.00001 0.00000 2.06758 A61 2.08368 0.00000 -0.00004 0.00002 -0.00002 2.08366 A62 2.13193 0.00000 0.00003 -0.00001 0.00002 2.13195 A63 2.12503 0.00001 -0.00001 0.00004 0.00003 2.12506 A64 2.08310 -0.00001 0.00007 -0.00005 0.00001 2.08312 A65 2.07505 0.00000 -0.00005 0.00001 -0.00004 2.07501 A66 2.00451 -0.00001 0.00006 -0.00008 -0.00003 2.00448 A67 2.12300 0.00001 -0.00001 0.00006 0.00005 2.12304 A68 2.15567 0.00001 -0.00005 0.00003 -0.00002 2.15564 A69 2.10844 0.00000 0.00002 -0.00000 0.00002 2.10846 A70 2.09911 -0.00000 0.00004 -0.00001 0.00003 2.09915 A71 2.07561 -0.00000 -0.00006 0.00001 -0.00006 2.07556 A72 2.10832 -0.00001 0.00005 -0.00004 0.00001 2.10834 A73 2.07263 -0.00000 0.00004 -0.00004 0.00000 2.07263 A74 2.10223 0.00001 -0.00009 0.00008 -0.00001 2.10221 A75 2.09075 0.00001 0.00001 0.00002 0.00002 2.09078 A76 2.10062 0.00000 -0.00004 0.00003 -0.00001 2.10061 A77 2.09181 -0.00001 0.00003 -0.00004 -0.00002 2.09179 A78 2.09076 0.00001 -0.00002 0.00005 0.00003 2.09079 A79 2.10101 -0.00000 -0.00001 -0.00001 -0.00002 2.10099 A80 2.09141 -0.00001 0.00003 -0.00004 -0.00001 2.09140 A81 2.09303 -0.00001 -0.00000 -0.00004 -0.00005 2.09299 A82 2.09408 0.00000 0.00001 0.00001 0.00002 2.09410 A83 2.09607 0.00001 -0.00000 0.00003 0.00002 2.09610 A84 3.14088 0.00003 -0.00018 0.00038 0.00020 3.14108 A85 3.14099 0.00006 0.00009 0.00121 0.00130 3.14229 D1 0.00563 -0.00000 -0.00010 0.00011 0.00002 0.00565 D2 -3.12903 -0.00000 -0.00000 -0.00001 -0.00001 -3.12904 D3 -0.00515 0.00000 0.00011 -0.00010 0.00001 -0.00514 D4 3.13637 -0.00000 0.00029 -0.00004 0.00025 3.13662 D5 -2.88188 0.00001 -0.00009 0.00008 -0.00001 -2.88189 D6 -0.80491 0.00001 -0.00016 0.00014 -0.00002 -0.80494 D7 1.31846 -0.00001 -0.00011 0.00018 0.00007 1.31853 D8 3.02699 -0.00001 0.00002 -0.00002 0.00000 3.02700 D9 0.01488 0.00000 -0.00019 0.00033 0.00014 0.01502 D10 -1.01366 0.00000 -0.00023 0.00008 -0.00014 -1.01380 D11 1.06099 0.00000 -0.00030 0.00004 -0.00026 1.06073 D12 3.12913 0.00001 -0.00035 0.00010 -0.00025 3.12888 D13 1.96842 -0.00001 0.00004 -0.00036 -0.00032 1.96810 D14 -2.24011 -0.00001 -0.00003 -0.00040 -0.00044 -2.24055 D15 -0.17197 -0.00000 -0.00008 -0.00034 -0.00042 -0.17240 D16 -0.02128 -0.00000 0.00018 -0.00033 -0.00014 -0.02143 D17 3.12550 0.00000 0.00002 -0.00014 -0.00012 3.12539 D18 -3.01621 0.00000 -0.00005 0.00006 0.00001 -3.01620 D19 0.13057 0.00001 -0.00021 0.00025 0.00004 0.13061 D20 -0.00440 0.00000 0.00006 -0.00010 -0.00004 -0.00444 D21 3.12998 0.00000 -0.00004 0.00003 -0.00001 3.12997 D22 0.00028 0.00000 0.00003 0.00002 0.00005 0.00033 D23 -3.13776 -0.00000 -0.00013 0.00001 -0.00013 -3.13788 D24 -0.00412 -0.00000 0.00015 -0.00024 -0.00010 -0.00421 D25 3.13209 -0.00000 0.00009 -0.00016 -0.00008 3.13201 D26 0.01732 0.00000 -0.00009 0.00017 0.00008 0.01740 D27 -3.12975 -0.00000 0.00008 -0.00003 0.00005 -3.12970 D28 -0.00809 -0.00000 -0.00004 0.00006 0.00002 -0.00807 D29 3.13901 0.00000 0.00002 -0.00003 -0.00000 3.13900 D30 -0.91734 -0.00000 0.00019 -0.00010 0.00009 -0.91725 D31 1.23495 0.00000 0.00035 -0.00022 0.00013 1.23508 D32 -2.99814 0.00000 0.00023 -0.00016 0.00008 -2.99807 D33 -2.97856 -0.00001 0.00033 -0.00028 0.00005 -2.97852 D34 -0.82628 -0.00001 0.00049 -0.00040 0.00009 -0.82619 D35 1.22382 -0.00001 0.00037 -0.00034 0.00003 1.22385 D36 1.17747 0.00000 0.00015 -0.00012 0.00002 1.17749 D37 -2.95343 0.00001 0.00031 -0.00025 0.00006 -2.95337 D38 -0.90334 0.00001 0.00019 -0.00018 0.00001 -0.90333 D39 1.28885 -0.00000 0.00025 -0.00076 -0.00050 1.28835 D40 -0.79333 -0.00000 0.00032 -0.00079 -0.00047 -0.79380 D41 -2.89705 -0.00001 0.00031 -0.00073 -0.00042 -2.89747 D42 -2.94884 -0.00000 0.00021 -0.00070 -0.00049 -2.94934 D43 1.25217 -0.00001 0.00028 -0.00074 -0.00046 1.25170 D44 -0.85156 -0.00001 0.00026 -0.00068 -0.00041 -0.85197 D45 -0.83366 0.00000 0.00032 -0.00086 -0.00054 -0.83420 D46 -2.91584 -0.00000 0.00039 -0.00090 -0.00051 -2.91634 D47 1.26362 -0.00000 0.00037 -0.00083 -0.00046 1.26317 D48 -3.03764 0.00001 -0.00004 0.00071 0.00067 -3.03697 D49 0.10491 0.00001 -0.00003 0.00074 0.00071 0.10562 D50 1.18670 0.00001 -0.00005 0.00078 0.00072 1.18743 D51 -1.95394 0.00000 -0.00005 0.00081 0.00077 -1.95317 D52 -0.93454 0.00001 -0.00014 0.00090 0.00076 -0.93378 D53 2.20801 0.00001 -0.00013 0.00093 0.00081 2.20881 D54 1.12706 -0.00000 -0.00009 0.00004 -0.00006 1.12700 D55 -0.97201 0.00000 -0.00009 0.00010 0.00001 -0.97200 D56 -3.06708 0.00000 -0.00009 0.00008 -0.00001 -3.06709 D57 -1.03931 -0.00001 -0.00022 0.00011 -0.00011 -1.03942 D58 -3.13838 -0.00000 -0.00022 0.00018 -0.00004 -3.13842 D59 1.04974 -0.00000 -0.00022 0.00016 -0.00006 1.04968 D60 -3.11203 0.00000 -0.00016 0.00009 -0.00007 -3.11210 D61 1.07209 0.00001 -0.00015 0.00016 0.00000 1.07209 D62 -1.02298 0.00001 -0.00015 0.00014 -0.00002 -1.02300 D63 1.84696 0.00001 0.00053 0.00067 0.00120 1.84817 D64 -1.28690 0.00001 0.00064 0.00053 0.00117 -1.28573 D65 -2.27528 0.00000 0.00067 0.00056 0.00123 -2.27405 D66 0.87404 0.00000 0.00078 0.00042 0.00120 0.87524 D67 -0.18443 0.00000 0.00063 0.00060 0.00123 -0.18320 D68 2.96489 0.00000 0.00074 0.00046 0.00120 2.96609 D69 0.00616 0.00000 0.00000 0.00012 0.00012 0.00628 D70 3.13960 -0.00000 0.00005 -0.00000 0.00005 3.13965 D71 -3.13635 0.00001 -0.00000 0.00009 0.00008 -3.13626 D72 -0.00290 0.00000 0.00004 -0.00003 0.00001 -0.00290 D73 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D74 0.00680 0.00000 -0.00001 -0.00003 -0.00005 0.00676 D75 0.00102 -0.00000 -0.00000 -0.00003 -0.00003 0.00099 D76 -3.13389 -0.00000 -0.00001 0.00000 -0.00001 -3.13390 D77 3.13622 -0.00001 0.00000 -0.00007 -0.00006 3.13616 D78 -0.00232 -0.00001 0.00001 -0.00006 -0.00005 -0.00237 D79 0.00266 -0.00000 -0.00004 0.00005 0.00001 0.00267 D80 -3.13588 0.00000 -0.00004 0.00006 0.00002 -3.13586 D81 0.00093 0.00000 -0.00003 0.00007 0.00004 0.00096 D82 -3.14077 0.00000 0.00002 -0.00001 0.00001 -3.14076 D83 3.13570 -0.00000 -0.00003 0.00004 0.00001 3.13571 D84 -0.00599 -0.00000 0.00002 -0.00004 -0.00002 -0.00601 D85 0.00395 -0.00000 -0.00010 0.00006 -0.00004 0.00391 D86 -3.13757 0.00000 -0.00030 0.00001 -0.00030 -3.13786 D87 -3.14153 -0.00000 0.00007 0.00008 0.00015 -3.14137 D88 0.00015 0.00000 -0.00013 0.00002 -0.00010 0.00005 D89 -3.04954 -0.00000 -0.00246 -0.00018 -0.00264 -3.05218 D90 0.09194 -0.00000 -0.00242 -0.00024 -0.00266 0.08928 D91 0.09608 -0.00001 -0.00264 -0.00020 -0.00284 0.09323 D92 -3.04563 -0.00001 -0.00260 -0.00026 -0.00286 -3.04849 D93 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D94 -0.00050 -0.00000 0.00000 -0.00001 -0.00001 -0.00051 D95 -0.00303 -0.00000 0.00001 -0.00003 -0.00003 -0.00306 D96 3.13801 -0.00000 0.00000 -0.00002 -0.00002 3.13800 D97 3.13983 -0.00000 0.00003 -0.00003 -0.00001 3.13982 D98 -0.00121 -0.00000 0.00003 -0.00005 -0.00002 -0.00123 D99 -0.00166 0.00000 -0.00002 0.00004 0.00002 -0.00164 D100 3.14048 0.00000 -0.00001 0.00002 0.00001 3.14049 D101 -3.13857 -0.00000 -0.00010 -0.00004 -0.00014 -3.13871 D102 0.01013 -0.00000 -0.00030 -0.00001 -0.00031 0.00982 D103 0.00313 -0.00000 -0.00014 0.00002 -0.00012 0.00301 D104 -3.13136 -0.00000 -0.00034 0.00005 -0.00029 -3.13165 D105 3.13950 0.00000 0.00008 0.00003 0.00011 3.13961 D106 -0.00012 0.00000 0.00010 0.00001 0.00011 -0.00001 D107 -0.00220 0.00000 0.00012 -0.00003 0.00009 -0.00211 D108 3.14136 0.00000 0.00014 -0.00004 0.00009 3.14145 D109 -0.00209 0.00000 0.00007 0.00002 0.00009 -0.00200 D110 -3.14002 -0.00000 -0.00003 0.00000 -0.00003 -3.14005 D111 3.13250 0.00000 0.00026 -0.00000 0.00025 3.13275 D112 -0.00543 -0.00000 0.00016 -0.00002 0.00014 -0.00530 D113 0.00024 -0.00000 -0.00002 -0.00000 -0.00003 0.00021 D114 -3.14056 0.00000 -0.00004 0.00001 -0.00004 -3.14060 D115 3.13983 -0.00000 -0.00004 0.00001 -0.00003 3.13980 D116 -0.00097 0.00000 -0.00006 0.00002 -0.00004 -0.00101 D117 0.00008 -0.00000 0.00003 -0.00005 -0.00002 0.00005 D118 -3.13983 -0.00000 -0.00004 -0.00004 -0.00008 -3.13991 D119 3.13802 -0.00000 0.00013 -0.00004 0.00009 3.13812 D120 -0.00188 -0.00000 0.00006 -0.00003 0.00004 -0.00184 D121 0.00084 0.00000 -0.00005 0.00005 -0.00001 0.00083 D122 3.14074 0.00000 0.00002 0.00003 0.00005 3.14080 D123 -3.14154 0.00000 -0.00003 0.00004 0.00000 -3.14153 D124 -0.00163 0.00000 0.00003 0.00003 0.00006 -0.00157 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009228 0.000006 NO RMS Displacement 0.001570 0.000004 NO Predicted change in Energy=-1.358447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741507 -1.574223 2.603198 2 9 0 -3.556203 -0.939236 1.736005 3 9 0 -6.925350 -0.955813 -1.503103 4 8 0 -0.782195 0.310883 -1.216677 5 7 0 -2.178534 1.986262 0.806981 6 7 0 1.561654 -1.046295 0.238652 7 7 0 -1.968917 2.726677 -0.302236 8 7 0 -3.789704 3.460541 0.801172 9 7 0 8.653230 0.783486 -1.744444 10 6 0 -1.502193 -0.186685 -0.116935 11 6 0 -0.865052 -1.549258 0.272354 12 6 0 -1.372825 0.812443 1.052325 13 6 0 -2.968254 -0.396637 -0.486221 14 6 0 -0.773117 -2.476268 -0.936296 15 6 0 0.490003 -1.368342 0.889481 16 6 0 -3.929349 -0.765475 0.447401 17 6 0 -3.407678 -0.224992 -1.796050 18 6 0 2.654029 -0.937189 1.067414 19 6 0 -5.261190 -0.959700 0.141431 20 6 0 -4.735243 -0.409956 -2.156461 21 6 0 -3.273164 2.427271 1.440469 22 6 0 2.394034 -1.186468 2.387616 23 6 0 -5.639116 -0.774387 -1.176320 24 6 0 3.949951 -0.572955 0.485538 25 6 0 -2.960077 3.597939 -0.257332 26 6 0 5.119934 -0.547628 1.251696 27 6 0 4.023413 -0.241408 -0.871085 28 6 0 6.329726 -0.198310 0.684119 29 6 0 5.228715 0.108618 -1.449769 30 6 0 6.390691 0.132591 -0.673571 31 6 0 7.638840 0.492110 -1.264637 32 1 0 -1.521589 -1.989080 1.024016 33 1 0 -0.328801 1.110020 1.132914 34 1 0 -1.695874 0.379400 1.993957 35 1 0 -0.095514 -2.052630 -1.673051 36 1 0 -1.752923 -2.609913 -1.391746 37 1 0 -0.395408 -3.451010 -0.632931 38 1 0 -1.016864 1.249413 -1.306487 39 1 0 -2.678669 0.054520 -2.541762 40 1 0 -5.972708 -1.241018 0.902049 41 1 0 -5.069449 -0.275988 -3.174233 42 1 0 -3.642548 1.975491 2.345825 43 1 0 3.068370 -1.163999 3.226119 44 1 0 -3.080004 4.356668 -1.012211 45 1 0 5.090438 -0.808723 2.300040 46 1 0 3.118973 -0.261806 -1.460450 47 1 0 7.229106 -0.182537 1.282307 48 1 0 5.277498 0.364412 -2.498290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430072 0.000000 3 F 8.719223 4.673677 0.000000 4 O 4.524018 4.239840 6.278926 0.000000 5 N 4.942680 3.364460 6.043555 2.975205 0.000000 6 N 2.557816 5.333477 8.664360 3.074662 4.848546 7 N 5.855398 4.484732 6.290393 2.842634 1.350006 8 N 7.009138 4.504050 5.886098 4.799705 2.183896 9 N 9.330388 12.812164 15.677231 9.461984 11.193013 10 C 3.789271 2.866823 5.650102 1.405490 2.456167 11 C 2.830988 3.123570 6.342841 2.384156 3.809325 12 C 3.545671 2.881481 6.362977 2.397660 1.444718 13 C 4.969260 2.361860 4.123753 2.411017 2.823869 14 C 3.954211 4.153218 6.362627 2.801233 4.992833 15 C 1.744267 4.156021 7.802698 2.978957 4.287337 16 C 5.207536 1.352750 3.580045 3.719177 3.281266 17 C 6.195930 3.606607 3.604710 2.741531 3.629905 18 C 2.534202 6.246118 9.918287 4.310730 5.654030 19 C 6.516925 2.334538 2.339645 4.849766 4.315602 20 C 7.348786 4.101410 2.349768 4.126668 4.589184 21 C 5.786318 3.391286 5.783454 4.212415 1.339407 22 C 1.711045 5.990913 10.101575 5.032039 5.785585 23 C 7.459011 3.584319 1.339441 4.976858 4.850803 24 C 3.972548 7.618410 11.062254 5.106067 6.649154 25 C 6.973924 4.991464 6.165387 4.058108 2.083524 26 C 4.695857 8.698463 12.363026 6.454846 7.738605 27 C 4.961647 8.045772 10.990233 4.849570 6.800188 28 C 6.066646 9.969304 13.455661 7.379141 8.785097 29 C 6.276427 9.403294 12.200703 6.018828 7.967798 30 C 6.750090 10.290557 13.386176 7.195628 8.891555 31 C 8.173315 11.678252 14.637929 8.423122 10.144206 32 H 2.790614 2.397656 6.054305 3.295032 4.035099 33 H 3.242292 3.870308 7.398021 2.522848 2.072569 34 H 3.182553 2.294812 6.431147 3.338813 2.055207 35 H 4.383582 4.983741 6.919433 2.503199 5.177082 36 H 4.822283 3.978166 5.431616 3.082857 5.112765 37 H 3.909916 4.680971 7.044385 3.826514 5.900577 38 H 5.133267 4.527160 6.309666 0.971583 2.521740 39 H 6.389133 4.478493 4.487080 2.327699 3.898184 40 H 6.934379 2.574112 2.602620 5.817114 4.981980 41 H 8.296465 5.180757 2.588283 4.749419 5.415277 42 H 5.646826 2.979088 5.846673 4.862504 2.124027 43 H 2.443482 6.793814 11.058179 6.061399 6.580757 44 H 7.927837 5.985487 6.576483 4.657264 3.121047 45 H 4.426183 8.666001 12.604155 6.936040 7.929636 46 H 4.887538 7.431972 10.068362 3.950508 6.185357 47 H 6.765389 10.821336 14.446630 8.406506 9.666091 48 H 7.096386 9.882460 12.314337 6.193971 8.315505 6 7 8 9 10 6 N 0.000000 7 N 5.195460 0.000000 8 N 7.018905 2.251962 0.000000 9 N 7.587570 10.894309 12.979730 0.000000 10 C 3.201957 2.956323 4.402031 10.330665 0.000000 11 C 2.478510 4.453346 5.825059 10.005342 1.553737 12 C 3.567652 2.419598 3.593995 10.408868 1.543425 13 C 4.633310 3.284450 4.148491 11.748817 1.526363 14 C 2.979342 5.376114 6.882172 10.006754 2.538719 15 C 1.294499 4.922972 6.453045 8.843427 2.525476 16 C 5.502140 4.074356 4.243096 12.865642 2.558233 17 C 5.432201 3.607473 4.524894 12.103107 2.540033 18 C 1.375512 6.055698 7.805934 6.845268 4.386356 19 C 6.824086 4.962386 4.705216 14.149428 3.846344 20 C 6.767008 4.574841 4.962095 13.447872 3.829115 21 C 6.073342 2.197208 1.320288 12.453295 3.520598 22 C 2.308798 6.448515 7.896208 7.754494 4.738452 23 C 7.343512 5.147022 5.026471 14.388221 4.310664 24 C 2.447237 6.822108 8.733326 5.378995 5.498914 25 C 6.500842 1.320420 1.351885 12.041658 4.058141 26 C 3.733133 7.961632 9.780084 4.820052 6.771706 27 C 2.817733 6.711269 8.806001 4.821657 5.577101 28 C 4.863335 8.854147 10.761215 3.501502 7.872788 29 C 4.199039 7.744480 9.880992 3.502796 6.867953 30 C 5.053863 8.760721 10.811594 2.586410 7.918927 31 C 6.446608 9.911029 11.987108 1.159354 9.237774 32 H 3.318437 4.919086 5.906976 10.903138 2.133254 33 H 3.003867 2.713525 4.196766 9.437304 2.149515 34 H 3.965500 3.294961 3.911558 11.011035 2.194044 35 H 2.722780 5.313243 7.082646 9.197237 2.807490 36 H 4.011174 5.450952 6.768144 10.951144 2.749553 37 H 3.220622 6.383503 7.832460 10.052078 3.485261 38 H 3.782391 2.024163 4.125525 9.691213 1.926903 39 H 5.188722 3.558039 4.900060 11.383279 2.705930 40 H 7.566017 5.763961 5.184625 15.000686 4.704832 41 H 7.497511 5.184366 5.603859 13.837582 4.698974 42 H 6.376133 3.221420 2.147785 13.012967 3.914244 43 H 3.347985 7.277424 8.619739 7.725921 5.746407 44 H 7.231989 2.096533 2.143613 12.287090 4.892143 45 H 4.093664 8.312966 9.966451 5.620184 7.049220 46 H 2.434670 6.013245 8.167045 5.639263 4.813093 47 H 5.827118 9.776397 11.615407 3.481746 8.842708 48 H 4.825810 7.931802 10.133440 3.484175 7.206856 11 12 13 14 15 11 C 0.000000 12 C 2.538468 0.000000 13 C 2.515437 2.524755 0.000000 14 C 1.525986 3.889715 3.057132 0.000000 15 C 1.499917 2.872711 3.846596 2.481216 0.000000 16 C 3.167786 3.064567 1.389746 3.847496 4.482137 17 C 3.535098 3.651046 1.392195 3.570480 4.869419 18 C 3.659328 4.390557 5.857989 4.257810 2.213721 19 C 4.437426 4.369165 2.443060 4.858423 5.814016 20 C 4.709089 4.805873 2.431487 4.632158 6.123680 21 C 4.793357 2.523809 3.432136 5.995326 5.373238 22 C 3.902255 4.468543 6.134892 4.768943 2.429573 23 C 5.048838 5.068148 2.784320 5.160616 6.495107 24 C 4.917609 5.529243 6.988345 5.286926 3.573101 25 C 5.582412 3.463171 4.001136 6.491515 6.154849 26 C 6.146742 6.636676 8.274173 6.575333 4.716040 27 C 5.187968 5.824903 7.003972 5.292027 4.105430 28 C 7.332083 7.777306 9.373444 7.633165 5.959322 29 C 6.545858 7.094799 8.268858 6.554943 5.487157 30 C 7.507943 7.982049 9.375769 7.628586 6.286021 31 C 8.879510 9.310265 10.672687 8.926371 7.694633 32 H 1.090633 2.805613 2.628598 2.154155 2.109482 33 H 2.846030 1.088592 3.443592 4.164194 2.621446 34 H 2.715493 1.085614 2.893521 4.194365 3.008742 35 H 2.151784 4.155460 3.521863 1.086933 2.716183 36 H 2.163915 4.222615 2.682461 1.088722 3.431648 37 H 2.157955 4.687480 3.996280 1.088493 2.727490 38 H 3.216884 2.425210 2.681462 3.751953 3.734376 39 H 3.712217 3.898350 2.124300 3.551554 4.882463 40 H 5.155547 5.039663 3.415701 5.651645 6.463977 41 H 5.583647 5.719571 3.413940 5.320532 6.972410 42 H 4.943441 2.859626 3.755282 6.230899 5.511817 43 H 4.934061 5.325027 7.128193 5.814186 3.485629 44 H 6.437086 4.442781 4.783625 7.212247 7.009788 45 H 6.334649 6.779289 8.536720 6.901874 4.844261 46 H 4.531292 5.257785 6.166169 4.508542 3.695685 47 H 8.270631 8.662338 10.351796 8.615044 6.853901 48 H 7.004964 7.552112 8.521739 6.864345 6.115516 16 17 18 19 20 16 C 0.000000 17 C 2.365868 0.000000 18 C 6.614738 6.741731 0.000000 19 C 1.380269 2.780132 7.969231 0.000000 20 C 2.748810 1.387997 8.079151 2.420568 0.000000 21 C 3.407402 4.186603 6.825714 4.136583 4.808892 22 C 6.627733 7.217157 1.368455 7.981180 8.489888 23 C 2.357934 2.380171 8.592852 1.383342 1.382199 24 C 7.881744 7.711124 1.466513 9.225676 9.079610 25 C 4.524988 4.145214 7.337609 5.121152 4.777146 26 C 9.087567 9.061623 2.503279 10.448456 10.428758 27 C 8.078333 7.488454 2.473278 9.367229 8.854075 28 C 10.277467 10.048333 3.768767 11.628567 11.425726 29 C 9.393265 8.649768 3.749525 10.663552 10.002439 30 C 10.419517 9.868935 4.258886 11.731312 11.237425 31 C 11.761615 11.082517 5.685921 13.057394 12.438930 32 H 2.761703 3.823886 4.306290 3.977838 4.789221 33 H 4.117202 4.454276 3.618374 5.440151 5.705002 34 H 2.948047 4.202346 4.638269 4.235153 5.204500 35 H 4.566331 3.784946 4.039102 5.583104 4.945619 36 H 3.394295 2.930788 5.316643 4.169145 3.784023 37 H 4.568146 4.564407 4.302271 5.521060 5.513920 38 H 3.952020 2.851234 4.887953 4.999095 4.159603 39 H 3.342407 1.079661 6.515160 3.859738 2.143289 40 H 2.146663 3.858940 8.633669 1.078859 3.402421 41 H 3.828270 2.159507 8.836337 3.390848 1.079583 42 H 3.346515 4.696000 7.054425 4.011820 5.211038 43 H 7.539772 8.248824 2.209779 8.884740 9.509843 44 H 5.393348 4.659763 8.076441 5.861078 5.173957 45 H 9.208187 9.451808 2.733489 10.575377 10.796455 46 H 7.319319 6.535378 2.657521 8.560387 7.886386 47 H 11.204821 11.073358 4.641876 12.566347 12.450803 48 H 9.732408 8.733431 4.614217 10.944649 10.048456 21 22 23 24 25 21 C 0.000000 22 C 6.787733 0.000000 23 C 4.764024 8.797895 0.000000 24 C 7.879507 2.532820 9.734093 0.000000 25 C 2.085908 7.651980 5.209513 8.105350 0.000000 26 C 8.906725 3.021417 11.031946 1.398749 9.205947 27 C 8.105871 3.763927 9.682030 1.398480 7.992897 28 C 9.984049 4.400912 12.126264 2.417255 10.079596 29 C 9.274242 4.943500 10.907072 2.417683 8.980733 30 C 10.155039 5.204234 12.074421 2.792587 9.980919 31 C 11.407640 6.607917 13.338513 4.219642 11.090440 32 H 4.769235 4.223232 4.824001 5.677421 5.909811 33 H 3.240217 3.776502 6.089581 4.643191 3.878934 34 H 2.643476 4.397074 5.189512 5.920950 4.126197 35 H 6.313555 4.841189 5.710707 4.818167 6.491449 36 H 5.975432 5.788525 4.303262 6.340044 6.425070 37 H 6.865468 4.693916 5.912365 5.330696 7.510411 38 H 3.744864 5.586962 5.047566 5.585842 3.223720 39 H 4.673492 7.181304 3.363891 7.314156 4.225355 40 H 4.586260 8.497779 2.156072 9.953841 5.816839 41 H 5.641783 9.352364 2.136487 9.738156 5.288201 42 H 1.077135 6.814693 4.894243 8.222000 3.142376 43 H 7.503386 1.076253 9.764915 2.938929 8.435202 44 H 3.126583 8.500016 5.736176 8.715774 1.076985 45 H 9.008905 2.724144 11.278723 2.156088 9.527309 46 H 7.517039 4.023451 8.777676 2.138740 7.300683 47 H 10.822836 5.060386 13.114354 3.397076 10.976426 48 H 9.637583 5.881468 11.055176 3.397685 9.128812 26 27 28 29 30 26 C 0.000000 27 C 2.408802 0.000000 28 C 1.381218 2.782014 0.000000 29 C 2.782158 1.382081 2.420725 0.000000 30 C 2.405031 2.404765 1.398762 1.397586 0.000000 31 C 3.709160 3.710019 2.447061 2.447456 1.427055 32 H 6.799959 6.114965 8.060119 7.489095 8.365851 33 H 5.696545 4.978367 6.800671 6.209593 7.026403 34 H 6.918495 6.426827 8.152281 7.738379 8.518754 35 H 6.166042 4.570474 7.090731 5.750501 6.917009 36 H 7.647023 6.264739 8.686441 7.492466 8.622967 37 H 6.511562 5.466648 7.585652 6.705889 7.674308 38 H 6.887231 5.274136 7.747955 6.350528 7.517962 39 H 8.693164 6.913511 9.571907 7.982612 9.260104 40 H 11.119790 10.201257 12.348466 11.524948 12.538860 41 H 11.112432 9.380075 12.034704 10.448630 11.736910 42 H 9.183917 8.604074 10.340837 9.828074 10.638558 43 H 2.913276 4.307013 4.246264 5.305712 5.284558 44 H 9.819184 8.462904 10.590958 9.341959 10.375528 45 H 1.080772 3.393586 2.125944 3.862862 3.379215 46 H 3.382495 1.079712 3.861624 2.142041 3.388047 47 H 2.140756 3.862258 1.080261 3.398614 2.151211 48 H 3.862516 2.141855 3.398760 1.080373 2.150009 31 32 33 34 35 31 C 0.000000 32 H 9.762565 0.000000 33 H 8.343463 3.322502 0.000000 34 H 9.887771 2.565318 1.773158 0.000000 35 H 8.152468 3.051541 4.234410 4.682187 0.000000 36 H 9.891608 2.504966 4.715923 4.516882 1.771073 37 H 8.971978 2.480121 4.891385 4.823256 1.768404 38 H 8.688870 4.021669 2.538413 3.480073 3.447716 39 H 10.405456 4.269649 4.487672 4.652330 3.444914 40 H 13.891453 4.515189 6.118362 4.702055 6.467709 41 H 12.873893 5.757368 6.553340 6.206506 5.490904 42 H 11.937569 4.686519 3.633333 2.541821 6.705115 43 H 6.618065 5.157299 4.592759 5.157356 5.899296 44 H 11.397023 6.844224 4.765648 5.174121 7.100916 45 H 4.570934 6.836694 5.866167 6.896330 6.650328 46 H 4.586493 5.539934 4.527096 5.960439 3.685808 47 H 2.666450 8.938958 7.669093 8.970925 8.116739 48 H 2.667235 8.010813 6.721024 8.295084 5.949148 36 37 38 39 40 36 H 0.000000 37 H 1.768076 0.000000 38 H 3.929815 4.788931 0.000000 39 H 3.046103 4.598441 2.390662 0.000000 40 H 4.994192 6.192455 5.969947 4.938516 0.000000 41 H 4.429877 6.195614 4.715799 2.495011 4.285234 42 H 6.210156 6.990266 4.556400 5.339259 4.226117 43 H 6.830827 5.667490 6.561875 8.232963 9.335326 44 H 7.102003 8.265032 3.741415 4.583566 6.585303 45 H 7.981551 6.758588 7.385263 9.194959 11.159501 46 H 5.408669 4.817333 4.405978 5.906095 9.444518 47 H 9.680886 8.513770 8.760615 10.622792 13.249637 48 H 7.713485 7.086527 6.467040 7.962318 11.861991 41 42 43 44 45 41 H 0.000000 42 H 6.129946 0.000000 43 H 10.391205 7.461080 0.000000 44 H 5.485775 4.154861 9.286749 0.000000 45 H 11.553128 9.166187 2.252244 10.218043 0.000000 46 H 8.365854 8.075357 4.772886 7.743290 4.281014 47 H 13.081435 11.134676 4.696105 11.495519 2.449855 48 H 10.388759 10.277559 6.323380 9.380532 4.943198 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.475578 4.289620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896037 0.0622046 0.0604070 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2195892371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.1797677157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000055 -0.000024 0.000040 Rot= 1.000000 -0.000085 -0.000005 0.000004 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519693 A.U. after 7 cycles NFock= 7 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 -0.000029763 0.000004311 -0.000048303 2 9 -0.000005069 -0.000009238 -0.000013822 3 9 0.000003540 0.000000159 0.000004241 4 8 -0.000005313 0.000008592 -0.000008132 5 7 0.000009225 0.000003937 0.000007697 6 7 0.000026434 0.000008374 0.000018579 7 7 0.000013061 0.000025068 -0.000027877 8 7 0.000030966 -0.000029546 -0.000000407 9 7 -0.000024214 0.000016381 0.000006415 10 6 0.000001398 -0.000024467 -0.000002657 11 6 -0.000001067 0.000031670 0.000014041 12 6 -0.000003671 0.000004749 0.000004167 13 6 -0.000005815 0.000019682 -0.000046351 14 6 0.000002999 -0.000022634 -0.000016731 15 6 0.000007823 -0.000012509 0.000032492 16 6 -0.000023226 -0.000007071 0.000041976 17 6 0.000021498 0.000004309 0.000025646 18 6 -0.000037753 0.000003326 -0.000013582 19 6 0.000021103 0.000000756 0.000012426 20 6 -0.000026791 -0.000010923 0.000006435 21 6 -0.000013631 -0.000030805 0.000015807 22 6 0.000026020 -0.000014573 0.000020753 23 6 0.000004462 0.000007614 -0.000037598 24 6 0.000021183 -0.000001493 0.000002340 25 6 -0.000024144 -0.000005913 0.000016345 26 6 0.000012632 0.000005942 -0.000012164 27 6 -0.000002633 0.000008419 -0.000028514 28 6 -0.000027738 -0.000005503 0.000012646 29 6 -0.000000161 -0.000002272 0.000027950 30 6 -0.000002847 0.000021014 -0.000019672 31 6 0.000031437 -0.000020650 -0.000004558 32 1 0.000003210 -0.000010652 0.000007100 33 1 0.000001635 0.000001363 -0.000003560 34 1 -0.000007230 -0.000008935 -0.000008134 35 1 -0.000002160 0.000005318 0.000002349 36 1 -0.000000054 0.000002241 -0.000004336 37 1 -0.000003621 0.000001684 -0.000005355 38 1 0.000007155 0.000011574 0.000006202 39 1 0.000001795 0.000001380 0.000002853 40 1 -0.000001469 -0.000003834 -0.000002432 41 1 -0.000003641 0.000004543 0.000000703 42 1 -0.000008685 0.000010138 0.000013872 43 1 0.000005926 0.000000750 -0.000005515 44 1 0.000003078 -0.000000190 0.000002032 45 1 -0.000000821 -0.000003720 0.000005075 46 1 -0.000001276 0.000001388 0.000004918 47 1 0.000005772 0.000002196 0.000000218 48 1 0.000000444 0.000008053 -0.000005577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048303 RMS 0.000015511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037091 RMS 0.000008851 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= -9.67D-08 DEPred=-1.36D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 6.91D-03 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00082 0.00243 0.00419 0.00532 0.00680 Eigenvalues --- 0.00799 0.01092 0.01335 0.01560 0.01737 Eigenvalues --- 0.01781 0.01819 0.01848 0.02038 0.02108 Eigenvalues --- 0.02117 0.02179 0.02187 0.02204 0.02221 Eigenvalues --- 0.02225 0.02228 0.02239 0.02255 0.02260 Eigenvalues --- 0.02285 0.02299 0.02314 0.02318 0.02331 Eigenvalues --- 0.02416 0.02523 0.02562 0.02574 0.02712 Eigenvalues --- 0.02961 0.03963 0.04788 0.05030 0.05416 Eigenvalues --- 0.05573 0.05678 0.05754 0.05986 0.06116 Eigenvalues --- 0.06730 0.08238 0.08933 0.09411 0.12727 Eigenvalues --- 0.15462 0.15967 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16030 0.16036 0.16214 0.16616 0.16879 Eigenvalues --- 0.18051 0.18801 0.19619 0.22044 0.22426 Eigenvalues --- 0.22800 0.22911 0.23259 0.23719 0.24050 Eigenvalues --- 0.24518 0.24644 0.24801 0.25009 0.25017 Eigenvalues --- 0.25052 0.25233 0.25728 0.26510 0.27137 Eigenvalues --- 0.27719 0.28257 0.29532 0.29851 0.31092 Eigenvalues --- 0.32054 0.32822 0.34001 0.34610 0.34919 Eigenvalues --- 0.34978 0.35018 0.35179 0.35403 0.35856 Eigenvalues --- 0.35889 0.35934 0.35994 0.36008 0.36046 Eigenvalues --- 0.36149 0.36301 0.36409 0.36460 0.36502 Eigenvalues --- 0.36894 0.41394 0.42108 0.42308 0.42935 Eigenvalues --- 0.43497 0.44774 0.45817 0.46228 0.46739 Eigenvalues --- 0.47277 0.47678 0.48049 0.48227 0.48510 Eigenvalues --- 0.48739 0.49198 0.49567 0.51040 0.53207 Eigenvalues --- 0.53615 0.54965 0.55964 0.57312 0.61201 Eigenvalues --- 0.64725 0.65906 1.29107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11856975D-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: 0.82352 0.33872 0.06553 -0.49738 0.18697 RFO-DIIS coefs: 0.00289 0.07976 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082692 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00004 -0.00009 -0.00004 -0.00013 3.29606 R2 3.23341 0.00002 -0.00002 0.00006 0.00004 3.23344 R3 2.55633 -0.00001 -0.00002 -0.00000 -0.00002 2.55630 R4 2.53118 -0.00000 0.00006 -0.00004 0.00002 2.53119 R5 2.65599 0.00001 0.00003 0.00001 0.00004 2.65603 R6 1.83603 0.00001 -0.00000 0.00001 0.00001 1.83603 R7 2.55114 0.00003 0.00001 0.00003 0.00004 2.55118 R8 2.73012 -0.00002 0.00003 -0.00005 -0.00002 2.73010 R9 2.53111 0.00000 -0.00003 0.00003 -0.00001 2.53110 R10 2.44625 0.00000 0.00004 -0.00002 0.00002 2.44627 R11 2.59934 -0.00002 0.00001 -0.00005 -0.00005 2.59930 R12 2.49523 -0.00000 -0.00002 0.00002 0.00000 2.49524 R13 2.49498 -0.00002 0.00001 -0.00002 -0.00001 2.49497 R14 2.55469 -0.00001 0.00001 -0.00004 -0.00002 2.55467 R15 2.19086 -0.00002 -0.00000 -0.00001 -0.00001 2.19085 R16 2.93614 0.00000 -0.00006 0.00002 -0.00004 2.93610 R17 2.91665 -0.00002 -0.00001 -0.00000 -0.00001 2.91664 R18 2.88441 0.00001 -0.00001 0.00002 0.00001 2.88442 R19 2.88370 0.00002 -0.00001 0.00004 0.00003 2.88373 R20 2.83443 0.00001 0.00001 -0.00000 0.00001 2.83444 R21 2.06100 0.00001 -0.00001 0.00002 0.00002 2.06101 R22 2.05714 0.00000 0.00001 -0.00001 0.00000 2.05714 R23 2.05151 -0.00000 -0.00001 0.00001 0.00001 2.05152 R24 2.62624 0.00003 0.00002 0.00002 0.00005 2.62629 R25 2.63087 -0.00002 -0.00002 -0.00003 -0.00005 2.63082 R26 2.05401 -0.00000 -0.00001 0.00001 0.00000 2.05401 R27 2.05739 0.00000 0.00002 -0.00001 0.00001 2.05739 R28 2.05695 -0.00000 0.00001 -0.00001 -0.00000 2.05695 R29 2.60833 -0.00001 0.00002 -0.00004 -0.00002 2.60831 R30 2.62293 0.00002 0.00001 0.00002 0.00003 2.62297 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58601 0.00001 0.00001 0.00002 0.00002 2.58603 R33 2.77131 0.00001 -0.00001 0.00003 0.00002 2.77133 R34 2.61414 0.00002 -0.00003 0.00004 0.00002 2.61416 R35 2.03875 0.00000 -0.00001 0.00001 -0.00000 2.03875 R36 2.61198 -0.00002 -0.00001 -0.00002 -0.00004 2.61194 R37 2.04012 0.00000 -0.00001 0.00000 -0.00000 2.04011 R38 2.03549 0.00001 0.00001 -0.00000 0.00001 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64325 -0.00000 0.00000 -0.00001 -0.00001 2.64325 R41 2.64274 0.00001 -0.00002 0.00002 0.00000 2.64274 R42 2.03521 0.00000 -0.00000 0.00001 0.00000 2.03521 R43 2.61012 -0.00002 0.00000 -0.00002 -0.00002 2.61011 R44 2.04236 0.00001 0.00001 0.00001 0.00001 2.04237 R45 2.61175 -0.00001 0.00002 -0.00002 -0.00000 2.61175 R46 2.04036 -0.00000 0.00001 -0.00001 0.00000 2.04036 R47 2.64328 0.00001 -0.00001 0.00002 0.00001 2.64328 R48 2.04140 0.00001 -0.00000 0.00001 0.00001 2.04141 R49 2.64105 -0.00001 -0.00001 -0.00001 -0.00001 2.64104 R50 2.04161 0.00001 -0.00001 0.00001 0.00001 2.04162 R51 2.69674 0.00000 0.00002 -0.00001 0.00001 2.69675 A1 1.55952 0.00001 0.00003 -0.00000 0.00003 1.55955 A2 1.86562 0.00000 -0.00006 0.00007 0.00001 1.86563 A3 2.09272 0.00002 -0.00003 0.00005 0.00002 2.09274 A4 1.91231 0.00002 0.00008 -0.00006 0.00002 1.91233 A5 2.26917 -0.00003 -0.00006 -0.00003 -0.00009 2.26908 A6 1.95439 0.00001 -0.00001 0.00000 -0.00001 1.95438 A7 1.78994 -0.00002 -0.00007 0.00004 -0.00003 1.78992 A8 1.79115 0.00003 -0.00001 0.00004 0.00003 1.79118 A9 1.87176 0.00001 0.00004 0.00003 0.00007 1.87183 A10 1.89723 -0.00000 -0.00010 0.00004 -0.00006 1.89717 A11 1.92989 -0.00000 -0.00005 0.00002 -0.00003 1.92986 A12 1.92146 -0.00001 -0.00003 -0.00001 -0.00004 1.92142 A13 1.91119 0.00001 0.00006 0.00003 0.00008 1.91128 A14 1.93140 -0.00000 0.00007 -0.00010 -0.00003 1.93136 A15 1.93799 -0.00000 0.00002 -0.00001 0.00001 1.93801 A16 1.94741 0.00000 0.00002 0.00001 0.00004 1.94745 A17 1.85405 0.00000 -0.00001 0.00003 0.00002 1.85407 A18 1.92274 0.00001 0.00008 -0.00005 0.00004 1.92278 A19 1.91470 -0.00000 -0.00005 0.00002 -0.00003 1.91466 A20 1.88485 -0.00001 -0.00008 -0.00001 -0.00008 1.88476 A21 1.92897 -0.00002 -0.00003 -0.00004 -0.00006 1.92891 A22 1.90216 0.00001 0.00001 0.00002 0.00004 1.90220 A23 1.88120 0.00000 -0.00004 0.00003 -0.00001 1.88119 A24 1.88960 0.00001 -0.00001 -0.00001 -0.00002 1.88957 A25 1.95405 -0.00000 0.00005 -0.00007 -0.00002 1.95403 A26 1.90733 0.00000 0.00001 0.00007 0.00007 1.90740 A27 2.13911 0.00000 -0.00000 -0.00002 -0.00003 2.13909 A28 2.11044 -0.00001 0.00001 -0.00000 0.00001 2.11045 A29 2.03363 0.00000 -0.00000 0.00002 0.00002 2.03365 A30 1.91523 -0.00001 0.00001 -0.00004 -0.00003 1.91520 A31 1.93017 -0.00000 0.00002 -0.00004 -0.00002 1.93016 A32 1.92214 0.00000 0.00000 0.00003 0.00003 1.92217 A33 1.90215 0.00000 -0.00003 0.00001 -0.00002 1.90214 A34 1.89823 0.00000 0.00001 0.00003 0.00003 1.89826 A35 1.89542 -0.00000 -0.00001 0.00001 -0.00000 1.89542 A36 1.98663 -0.00000 -0.00000 0.00002 0.00002 1.98665 A37 2.11795 -0.00001 -0.00006 -0.00001 -0.00007 2.11789 A38 2.17858 0.00002 0.00006 -0.00001 0.00005 2.17863 A39 2.07518 0.00001 0.00001 0.00000 0.00001 2.07518 A40 2.04795 0.00000 -0.00001 0.00003 0.00002 2.04797 A41 2.16003 -0.00001 0.00000 -0.00003 -0.00003 2.16000 A42 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A43 2.05853 -0.00000 0.00005 -0.00005 0.00000 2.05853 A44 2.09552 0.00000 -0.00005 0.00004 -0.00000 2.09552 A45 1.99977 0.00000 0.00000 0.00002 0.00002 1.99979 A46 2.07421 -0.00001 0.00001 -0.00004 -0.00004 2.07417 A47 2.20920 0.00000 -0.00001 0.00002 0.00001 2.20922 A48 2.04421 0.00001 -0.00002 0.00003 0.00000 2.04421 A49 2.11388 -0.00000 -0.00001 0.00001 -0.00000 2.11388 A50 2.12509 -0.00000 0.00003 -0.00003 -0.00000 2.12509 A51 2.06743 -0.00000 -0.00001 -0.00000 -0.00001 2.06742 A52 2.12275 0.00000 -0.00001 0.00003 0.00001 2.12276 A53 2.09300 -0.00000 0.00002 -0.00002 -0.00000 2.09300 A54 1.92666 -0.00002 -0.00004 0.00001 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0.00018 1.07227 D62 -1.02300 0.00000 0.00001 0.00017 0.00018 -1.02282 D63 1.84817 0.00000 0.00060 0.00001 0.00061 1.84878 D64 -1.28573 0.00000 0.00068 0.00001 0.00068 -1.28505 D65 -2.27405 0.00000 0.00070 -0.00002 0.00068 -2.27337 D66 0.87524 0.00000 0.00078 -0.00002 0.00075 0.87599 D67 -0.18320 -0.00000 0.00064 -0.00003 0.00061 -0.18259 D68 2.96609 0.00000 0.00072 -0.00004 0.00068 2.96677 D69 0.00628 -0.00001 -0.00008 -0.00003 -0.00010 0.00618 D70 3.13965 -0.00000 -0.00003 -0.00004 -0.00007 3.13958 D71 -3.13626 -0.00000 -0.00001 -0.00002 -0.00004 -3.13630 D72 -0.00290 -0.00000 0.00003 -0.00004 -0.00000 -0.00290 D73 -3.14154 0.00000 0.00006 -0.00000 0.00005 -3.14148 D74 0.00676 0.00000 0.00007 0.00001 0.00008 0.00683 D75 0.00099 0.00000 -0.00000 -0.00001 -0.00001 0.00098 D76 -3.13390 0.00000 0.00001 0.00000 0.00001 -3.13389 D77 3.13616 0.00000 0.00001 0.00003 0.00003 3.13619 D78 -0.00237 0.00000 0.00001 0.00002 0.00003 -0.00234 D79 0.00267 0.00000 -0.00004 0.00004 0.00000 0.00267 D80 -3.13586 -0.00000 -0.00004 0.00003 -0.00001 -3.13586 D81 0.00096 0.00000 -0.00002 0.00004 0.00003 0.00099 D82 -3.14076 -0.00000 -0.00001 -0.00002 -0.00003 -3.14079 D83 3.13571 0.00000 -0.00003 0.00003 0.00001 3.13572 D84 -0.00601 -0.00000 -0.00002 -0.00003 -0.00005 -0.00606 D85 0.00391 -0.00000 -0.00005 -0.00013 -0.00017 0.00373 D86 -3.13786 0.00000 0.00005 -0.00000 0.00005 -3.13781 D87 -3.14137 -0.00000 -0.00006 -0.00004 -0.00010 -3.14147 D88 0.00005 0.00000 0.00004 0.00008 0.00012 0.00017 D89 -3.05218 0.00000 0.00016 0.00003 0.00019 -3.05199 D90 0.08928 0.00000 0.00020 -0.00001 0.00019 0.08947 D91 0.09323 -0.00000 0.00018 -0.00006 0.00012 0.09335 D92 -3.04849 -0.00000 0.00022 -0.00010 0.00012 -3.04837 D93 -3.14156 0.00000 0.00002 -0.00000 0.00001 -3.14155 D94 -0.00051 0.00000 0.00002 -0.00000 0.00002 -0.00049 D95 -0.00306 0.00000 0.00001 0.00001 0.00002 -0.00304 D96 3.13800 0.00000 0.00001 0.00001 0.00003 3.13802 D97 3.13982 -0.00000 0.00001 -0.00004 -0.00003 3.13980 D98 -0.00123 -0.00000 0.00001 -0.00004 -0.00003 -0.00126 D99 -0.00164 0.00000 -0.00000 0.00003 0.00003 -0.00161 D100 3.14049 0.00000 -0.00000 0.00003 0.00002 3.14052 D101 -3.13871 0.00000 0.00003 -0.00003 0.00000 -3.13871 D102 0.00982 0.00000 0.00003 -0.00000 0.00003 0.00985 D103 0.00301 -0.00000 -0.00001 0.00002 0.00000 0.00302 D104 -3.13165 -0.00000 -0.00001 0.00004 0.00003 -3.13161 D105 3.13961 -0.00000 -0.00003 0.00003 -0.00001 3.13960 D106 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 D107 -0.00211 0.00000 0.00001 -0.00002 -0.00001 -0.00212 D108 3.14145 0.00000 0.00002 -0.00003 -0.00001 3.14144 D109 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D110 -3.14005 0.00000 0.00000 0.00001 0.00001 -3.14004 D111 3.13275 -0.00000 -0.00000 -0.00003 -0.00003 3.13272 D112 -0.00530 -0.00000 -0.00000 -0.00002 -0.00002 -0.00531 D113 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D114 -3.14060 0.00000 0.00001 0.00000 0.00001 -3.14059 D115 3.13980 0.00000 -0.00001 0.00002 0.00001 3.13981 D116 -0.00101 0.00000 -0.00000 0.00002 0.00001 -0.00100 D117 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00006 D118 -3.13991 0.00000 -0.00001 0.00002 0.00001 -3.13989 D119 3.13812 0.00000 0.00001 -0.00002 -0.00001 3.13811 D120 -0.00184 0.00000 -0.00001 0.00001 0.00000 -0.00184 D121 0.00083 -0.00000 -0.00001 0.00001 -0.00000 0.00083 D122 3.14080 -0.00000 0.00000 -0.00002 -0.00002 3.14078 D123 -3.14153 -0.00000 -0.00002 0.00001 -0.00001 -3.14154 D124 -0.00157 -0.00000 -0.00001 -0.00002 -0.00002 -0.00159 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003616 0.000006 NO RMS Displacement 0.000827 0.000004 NO Predicted change in Energy=-5.430060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575312 2.602973 2 9 0 -3.555762 -0.938815 1.736225 3 9 0 -6.925721 -0.954638 -1.502037 4 8 0 -0.782144 0.310275 -1.217283 5 7 0 -2.177949 1.986179 0.806320 6 7 0 1.561622 -1.046295 0.238716 7 7 0 -1.968874 2.726194 -0.303292 8 7 0 -3.789521 3.459978 0.800386 9 7 0 8.652819 0.785219 -1.743862 10 6 0 -1.502007 -0.186953 -0.117272 11 6 0 -0.865078 -1.549530 0.272264 12 6 0 -1.372166 0.812433 1.051706 13 6 0 -2.968206 -0.396577 -0.486209 14 6 0 -0.773342 -2.476832 -0.936199 15 6 0 0.489998 -1.368755 0.889402 16 6 0 -3.929186 -0.765035 0.447718 17 6 0 -3.407888 -0.224936 -1.795926 18 6 0 2.653981 -0.937560 1.067508 19 6 0 -5.261151 -0.958880 0.142081 20 6 0 -4.735611 -0.409549 -2.156006 21 6 0 -3.272493 2.427141 1.439981 22 6 0 2.394052 -1.187581 2.387594 23 6 0 -5.639337 -0.773580 -1.175607 24 6 0 3.949871 -0.572982 0.485748 25 6 0 -2.960323 3.597134 -0.258469 26 6 0 5.119930 -0.548194 1.251802 27 6 0 4.023191 -0.240545 -0.870665 28 6 0 6.329663 -0.198536 0.684333 29 6 0 5.228451 0.109831 -1.449225 30 6 0 6.390511 0.133262 -0.673147 31 6 0 7.638608 0.493123 -1.264127 32 1 0 -1.521647 -1.989122 1.024044 33 1 0 -0.328097 1.109982 1.131812 34 1 0 -1.694938 0.379620 1.993543 35 1 0 -0.095607 -2.053499 -1.673009 36 1 0 -1.753171 -2.610275 -1.391665 37 1 0 -0.395932 -3.451628 -0.632641 38 1 0 -1.016503 1.248884 -1.307114 39 1 0 -2.678974 0.054269 -2.541845 40 1 0 -5.972575 -1.239911 0.902892 41 1 0 -5.070041 -0.275561 -3.173700 42 1 0 -3.641489 1.975751 2.345694 43 1 0 3.068409 -1.165472 3.226087 44 1 0 -3.080705 4.355510 -1.013635 45 1 0 5.090533 -0.810011 2.299977 46 1 0 3.118679 -0.260542 -1.459934 47 1 0 7.229116 -0.183189 1.282431 48 1 0 5.277134 0.366325 -2.497584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429741 0.000000 3 F 8.719071 4.673673 0.000000 4 O 4.524511 4.239858 6.278904 0.000000 5 N 4.943198 3.364325 6.043033 2.975214 0.000000 6 N 2.557776 5.333077 8.664503 3.074647 4.847934 7 N 5.856220 4.484433 6.289344 2.842600 1.350028 8 N 7.009519 4.503312 5.884363 4.799576 2.183868 9 N 9.330406 12.811430 15.677260 9.461573 11.191571 10 C 3.789522 2.866820 5.650096 1.405512 2.456099 11 C 2.830879 3.123450 6.342984 2.384220 3.809211 12 C 3.546157 2.881584 6.362870 2.397624 1.444707 13 C 4.969324 2.361875 4.123744 2.411013 2.823591 14 C 3.953876 4.153216 6.363098 2.801259 4.992771 15 C 1.744199 4.155735 7.802779 2.979196 4.287240 16 C 5.207373 1.352737 3.580044 3.719193 3.280946 17 C 6.196049 3.606603 3.604717 2.741499 3.629527 18 C 2.534180 6.245646 9.918344 4.310952 5.653673 19 C 6.516707 2.334534 2.339644 4.849756 4.315173 20 C 7.348832 4.101418 2.349762 4.126652 4.588738 21 C 5.786545 3.390821 5.782557 4.212364 1.339403 22 C 1.711064 5.990530 10.101567 5.032586 5.785877 23 C 7.458899 3.584320 1.339449 4.976827 4.850310 24 C 3.972547 7.617877 11.062344 5.106116 6.648477 25 C 6.974621 4.990810 6.163560 4.057983 2.083521 26 C 4.695905 8.697981 12.363112 6.455062 7.738252 27 C 4.961597 8.045122 10.990325 4.849205 6.798876 28 C 6.066676 9.968757 13.455747 7.379216 8.784494 29 C 6.276384 9.402614 12.200811 6.018407 7.966362 30 C 6.750098 10.289935 13.386285 7.195442 8.890480 31 C 8.173332 11.677606 14.638043 8.422866 10.143015 32 H 2.790335 2.397492 6.054358 3.295093 4.034991 33 H 3.243316 3.870492 7.397869 2.522684 2.072588 34 H 3.182650 2.295027 6.431206 3.338773 2.055196 35 H 4.383308 4.983780 6.920057 2.503287 5.177086 36 H 4.821984 3.978292 5.432181 3.082680 5.112628 37 H 3.909406 4.680842 7.044782 3.826602 5.900503 38 H 5.133745 4.527226 6.309704 0.971587 2.521738 39 H 6.389377 4.478488 4.487088 2.327653 3.897885 40 H 6.934061 2.574119 2.602604 5.817112 4.981583 41 H 8.296565 5.180764 2.588272 4.749404 5.414815 42 H 5.646822 2.978842 5.846228 4.862558 2.124083 43 H 2.443537 6.793431 11.058130 6.062023 6.581220 44 H 7.928653 5.984755 6.574219 4.657121 3.121047 45 H 4.426264 8.665611 12.604229 6.936460 7.929724 46 H 4.887427 7.431262 10.068442 3.949826 6.183683 47 H 6.765453 10.820836 14.446724 8.406685 9.665698 48 H 7.096327 9.881730 12.314452 6.193316 8.313722 6 7 8 9 10 6 N 0.000000 7 N 5.195176 0.000000 8 N 7.018312 2.251955 0.000000 9 N 7.587498 10.893254 12.978418 0.000000 10 C 3.201722 2.956179 4.401695 10.330121 0.000000 11 C 2.478557 4.453252 5.824642 10.005307 1.553717 12 C 3.566923 2.419620 3.593919 10.407510 1.543418 13 C 4.633249 3.283874 4.147638 11.748470 1.526367 14 C 2.979751 5.375998 6.881771 10.007287 2.538728 15 C 1.294508 4.923127 6.452818 8.843377 2.525497 16 C 5.501978 4.073760 4.242006 12.865192 2.558240 17 C 5.432351 3.606645 4.523834 12.103048 2.540021 18 C 1.375488 6.055822 7.805665 6.845277 4.386268 19 C 6.824017 4.961574 4.703760 14.149106 3.846336 20 C 6.767221 4.573868 4.960703 13.447951 3.829123 21 C 6.072600 2.197238 1.320284 12.451740 3.520390 22 C 2.308804 6.449313 7.896556 7.754549 4.738658 23 C 7.343602 5.146033 5.024876 14.388137 4.310650 24 C 2.447199 6.821927 8.732809 5.378995 5.498693 25 C 6.500508 1.320422 1.351871 12.040694 4.057824 26 C 3.733095 7.961852 9.779956 4.820093 6.771625 27 C 2.817673 6.710313 8.804814 4.821630 5.576584 28 C 4.863279 8.854105 10.760858 3.501565 7.872596 29 C 4.198977 7.743385 9.879679 3.502749 6.867405 30 C 5.053812 8.760103 10.810707 2.586410 7.918546 31 C 6.446557 9.910273 11.986099 1.159348 9.237349 32 H 3.318466 4.918947 5.906434 10.903120 2.133261 33 H 3.003030 2.713635 4.196877 9.435667 2.149492 34 H 3.964573 3.294982 3.911458 11.009486 2.194030 35 H 2.723153 5.313259 7.082451 9.197733 2.807539 36 H 4.011487 5.450595 6.767553 10.951623 2.749482 37 H 3.221322 6.383425 7.832005 10.053138 3.485271 38 H 3.782084 2.024133 4.125545 9.690279 1.926932 39 H 5.188970 3.557323 4.899253 11.383347 2.705918 40 H 7.565893 5.763201 5.183164 15.000286 4.704830 41 H 7.497838 5.183340 5.602441 13.837867 4.698986 42 H 6.375303 3.221480 2.147747 13.011219 3.914188 43 H 3.347984 7.278448 8.620326 7.726009 5.746673 44 H 7.231810 2.096526 2.143612 12.286406 4.891801 45 H 4.093633 8.313662 9.966791 5.620255 7.049317 46 H 2.434593 6.011789 8.165448 5.639232 4.812369 47 H 5.827073 9.776608 11.615309 3.481837 8.842607 48 H 4.825750 7.930229 10.131709 3.484080 7.206161 11 12 13 14 15 11 C 0.000000 12 C 2.538413 0.000000 13 C 2.515498 2.524724 0.000000 14 C 1.526003 3.889681 3.057349 0.000000 15 C 1.499923 2.872556 3.846637 2.481266 0.000000 16 C 3.167804 3.064565 1.389770 3.847704 4.482048 17 C 3.535229 3.650933 1.392171 3.570854 4.869582 18 C 3.659330 4.390055 5.857959 4.258021 2.213701 19 C 4.437486 4.369115 2.443057 4.858734 5.813966 20 C 4.709255 4.805769 2.431483 4.632620 6.123853 21 C 4.793029 2.523744 3.431644 5.995076 5.372923 22 C 3.902249 4.468675 6.135001 4.768872 2.429572 23 C 5.048958 5.068048 2.784302 5.161036 6.495171 24 C 4.917617 5.528450 6.988248 5.287279 3.573082 25 C 5.582104 3.463143 4.000207 6.491168 6.154866 26 C 6.146746 6.636163 8.274153 6.575534 4.716028 27 C 5.187957 5.823586 7.003698 5.292637 4.105380 28 C 7.332072 7.776580 9.373354 7.633442 5.959291 29 C 6.545846 7.093409 8.268558 6.555573 5.487106 30 C 7.507939 7.980949 9.375567 7.629061 6.285990 31 C 8.879504 9.309086 10.672452 8.926873 7.694602 32 H 1.090641 2.805677 2.628611 2.154152 2.109432 33 H 2.846081 1.088592 3.443528 4.164150 2.621484 34 H 2.715344 1.085618 2.893590 4.194287 3.008303 35 H 2.151780 4.155387 3.522174 1.086933 2.716203 36 H 2.163920 4.222577 2.682652 1.088725 3.431683 37 H 2.157991 4.687460 3.996420 1.088491 2.727609 38 H 3.216906 2.425081 2.681525 3.752022 3.734469 39 H 3.712358 3.898226 2.124279 3.551902 4.882708 40 H 5.155588 5.039645 3.415705 5.651924 6.463871 41 H 5.583850 5.719446 3.413937 5.321055 6.972654 42 H 4.943195 2.859640 3.755119 6.230777 5.511415 43 H 4.934054 5.325294 7.128328 5.814064 3.485631 44 H 6.436772 4.442761 4.782590 7.211852 7.009898 45 H 6.334651 6.779158 8.536804 6.901895 4.844258 46 H 4.531260 5.256168 6.165778 4.509331 3.695603 47 H 8.270629 8.661787 10.351764 8.615245 6.853886 48 H 7.004950 7.550475 8.521343 6.865109 6.115460 16 17 18 19 20 16 C 0.000000 17 C 2.365882 0.000000 18 C 6.614529 6.741910 0.000000 19 C 1.380261 2.780131 7.969077 0.000000 20 C 2.748831 1.388015 8.079351 2.420570 0.000000 21 C 3.406732 4.186041 6.825177 4.135752 4.808185 22 C 6.627594 7.217412 1.368467 7.981025 8.490096 23 C 2.357938 2.380162 8.592879 1.383351 1.382180 24 C 7.881489 7.711277 1.466524 9.225506 9.079822 25 C 4.523927 4.143949 7.337715 5.119718 4.775542 26 C 9.087358 9.061833 2.503292 10.448300 10.429001 27 C 8.077966 7.488477 2.473273 9.366999 8.854223 28 C 10.277203 10.048497 3.768769 11.628376 11.425950 29 C 9.392875 8.649776 3.749516 10.663308 10.002591 30 C 10.419185 9.869020 4.258896 11.731095 11.237620 31 C 11.761260 11.082576 5.685937 13.057163 12.439114 32 H 2.761663 3.823936 4.306222 3.977832 4.789293 33 H 4.117222 4.454074 3.617921 5.440108 5.704814 34 H 2.948165 4.202352 4.637413 4.235253 5.204540 35 H 4.566612 3.785493 4.039305 5.583510 4.946260 36 H 3.394596 2.931102 5.316813 4.169581 3.784490 37 H 4.568243 4.564718 4.302676 5.521263 5.514317 38 H 3.952092 2.851282 4.887925 4.999142 4.159662 39 H 3.342421 1.079661 6.515486 3.859737 2.143305 40 H 2.146655 3.858939 8.633422 1.078859 3.402416 41 H 3.828290 2.159531 8.836662 3.390848 1.079582 42 H 3.346190 4.695807 7.053657 4.011392 5.210764 43 H 7.539630 8.249100 2.209787 8.884557 9.510051 44 H 5.392166 4.658274 8.076779 5.859416 5.171993 45 H 9.208052 9.452084 2.733502 10.575256 10.796724 46 H 7.318883 6.535307 2.657491 8.560121 7.886481 47 H 11.204598 11.073567 4.641889 12.566180 12.451056 48 H 9.731964 8.733357 4.614209 10.944380 10.048568 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.763178 8.797905 0.000000 24 C 7.878696 2.532849 9.734128 0.000000 25 C 2.085920 7.652743 5.207821 8.105214 0.000000 26 C 8.906222 3.021465 11.031996 1.398746 9.206256 27 C 8.104483 3.763937 9.682023 1.398480 7.991998 28 C 9.983315 4.400948 12.126294 2.417241 10.079674 29 C 9.272728 4.943509 10.907066 2.417669 8.979710 30 C 10.153858 5.204272 12.074438 2.792587 9.980404 31 C 11.406347 6.607965 13.338523 4.219647 11.089795 32 H 4.768841 4.223084 4.824041 5.677388 5.909389 33 H 3.240270 3.777020 6.089438 4.642281 3.879100 34 H 2.643380 4.396730 5.189573 5.919862 4.126155 35 H 6.313434 4.841147 5.711264 4.818512 6.491315 36 H 5.975125 5.788464 4.303767 6.340342 6.424428 37 H 6.865151 4.693798 5.912702 5.331361 7.510070 38 H 3.744905 5.587406 5.047599 5.585554 3.223720 39 H 4.673085 7.181723 3.363880 7.314461 4.224317 40 H 4.585431 8.497501 2.156077 9.953579 5.815447 41 H 5.641084 9.352671 2.136468 9.738523 5.286516 42 H 1.077139 6.814410 4.893851 8.220960 3.142377 43 H 7.503605 1.076252 9.764903 2.938959 8.436240 44 H 3.126598 8.501010 5.734143 8.715915 1.076987 45 H 9.008826 2.724196 11.278790 2.156088 9.528108 46 H 7.515333 4.023426 8.777636 2.138733 7.299277 47 H 10.822313 5.060438 13.114404 3.397071 10.976789 48 H 9.635741 5.881475 11.055150 3.397675 9.127292 26 27 28 29 30 26 C 0.000000 27 C 2.408807 0.000000 28 C 1.381208 2.782013 0.000000 29 C 2.782144 1.382081 2.420709 0.000000 30 C 2.405034 2.404776 1.398766 1.397580 0.000000 31 C 3.709175 3.710030 2.447085 2.447454 1.427061 32 H 6.799904 6.114955 8.060067 7.489092 8.365836 33 H 5.696046 4.976700 6.799869 6.207840 7.025066 34 H 6.917618 6.425363 8.151228 7.736844 8.517418 35 H 6.166222 4.571111 7.090984 5.751145 6.917469 36 H 7.647196 6.265255 8.686683 7.493019 8.623388 37 H 6.511973 5.467757 7.586215 6.707048 7.675213 38 H 6.887187 5.273272 7.747712 6.349573 7.517338 39 H 8.693539 6.913665 9.572234 7.982748 9.260336 40 H 11.119526 10.200959 12.348169 11.524636 12.538556 41 H 11.112826 9.380408 12.035099 10.448984 11.737297 42 H 9.183102 8.602572 10.339803 9.826439 10.637161 43 H 2.913343 4.307027 4.246322 5.305725 5.284609 44 H 9.819823 8.462239 10.591386 9.341177 10.375318 45 H 1.080778 3.393594 2.125946 3.862854 3.379226 46 H 3.382494 1.079713 3.861625 2.142062 3.388067 47 H 2.140756 3.862262 1.080265 3.398598 2.151206 48 H 3.862507 2.141852 3.398748 1.080378 2.149999 31 32 33 34 35 31 C 0.000000 32 H 9.762558 0.000000 33 H 8.342027 3.322743 0.000000 34 H 9.886373 2.565326 1.773208 0.000000 35 H 8.152947 3.051529 4.234227 4.682043 0.000000 36 H 9.892060 2.505011 4.715833 4.516912 1.771065 37 H 8.972941 2.480073 4.891440 4.823145 1.768424 38 H 8.688150 4.021710 2.538021 3.479976 3.447849 39 H 10.405654 4.269709 4.487416 4.652303 3.445482 40 H 13.891136 4.515169 6.118377 4.702188 6.468070 41 H 12.874280 5.757468 6.553106 6.206528 5.491642 42 H 11.936062 4.686225 3.633405 2.541792 6.705080 43 H 6.618132 5.157132 4.593466 5.157126 5.899214 44 H 11.396685 6.843767 4.765841 5.174086 7.100773 45 H 4.570960 6.836610 5.866219 6.895777 6.650333 46 H 4.586514 5.539924 4.525013 5.958794 3.686696 47 H 2.666466 8.938905 7.668536 8.970016 8.116912 48 H 2.667218 8.010832 6.718940 8.293383 5.949943 36 37 38 39 40 36 H 0.000000 37 H 1.768075 0.000000 38 H 3.929750 4.789033 0.000000 39 H 3.046280 4.598766 2.390706 0.000000 40 H 4.994622 6.192616 5.969998 4.938514 0.000000 41 H 4.430368 6.196101 4.715851 2.495041 4.285223 42 H 6.210091 6.990033 4.556522 5.339154 4.225650 43 H 6.830719 5.667271 6.562433 8.233421 9.334997 44 H 7.101226 8.264657 3.741415 4.582301 6.583671 45 H 7.981569 6.758675 7.385528 9.195403 11.159257 46 H 5.409328 4.818707 4.404707 5.906133 9.444205 47 H 9.681065 8.514198 8.760526 10.623169 13.249353 48 H 7.714169 7.087910 6.465755 7.962348 11.861668 41 42 43 44 45 41 H 0.000000 42 H 6.129672 0.000000 43 H 10.391515 7.460905 0.000000 44 H 5.483627 4.154855 9.288061 0.000000 45 H 11.553529 9.165739 2.252336 10.219185 0.000000 46 H 8.366143 8.073641 4.772863 7.742059 4.281011 47 H 13.081854 11.133805 4.696186 11.496265 2.449866 48 H 10.389089 10.275672 6.323392 9.379188 4.943195 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.475603 4.289606 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896438 0.0622111 0.0604065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2769890081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2371658313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000004 0.000041 0.000025 Rot= 1.000000 -0.000018 0.000002 -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3001 2433. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2331 2223. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519700 A.U. after 6 cycles NFock= 6 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 -0.000011259 -0.000011262 -0.000023403 2 9 -0.000000533 -0.000004656 -0.000007115 3 9 0.000007904 0.000000501 0.000004406 4 8 -0.000001125 -0.000003340 -0.000003395 5 7 0.000016320 0.000010051 0.000013467 6 7 0.000012313 -0.000001649 0.000008503 7 7 -0.000001173 0.000003968 -0.000014970 8 7 0.000013049 -0.000021272 0.000000521 9 7 -0.000007353 0.000002375 0.000000085 10 6 0.000007506 -0.000007666 -0.000010577 11 6 -0.000002302 0.000017449 0.000008505 12 6 -0.000005369 0.000006706 0.000004731 13 6 -0.000005068 0.000003676 -0.000021943 14 6 0.000001751 -0.000011356 -0.000013887 15 6 0.000000385 0.000005211 0.000013909 16 6 -0.000016290 -0.000007925 0.000019636 17 6 0.000008621 0.000001472 0.000009494 18 6 -0.000018709 -0.000005595 -0.000006223 19 6 0.000019274 0.000000176 0.000010298 20 6 -0.000011749 -0.000003983 0.000005052 21 6 -0.000017304 -0.000016015 0.000006533 22 6 0.000013132 0.000002892 0.000009588 23 6 -0.000008481 0.000003111 -0.000026707 24 6 0.000014463 -0.000002773 0.000004541 25 6 -0.000006566 0.000006543 0.000017711 26 6 0.000006043 0.000003620 -0.000004643 27 6 -0.000000177 0.000008669 -0.000021762 28 6 -0.000012024 -0.000004017 0.000009631 29 6 -0.000003251 -0.000000325 0.000013195 30 6 0.000001757 0.000004950 -0.000014639 31 6 0.000006230 0.000008546 0.000005169 32 1 0.000001994 -0.000005831 -0.000000341 33 1 0.000001965 -0.000001874 0.000002463 34 1 -0.000004381 -0.000006306 -0.000005700 35 1 -0.000000300 0.000003744 0.000000636 36 1 0.000000288 0.000002178 -0.000003775 37 1 -0.000001649 0.000002052 -0.000004338 38 1 -0.000001033 0.000004754 0.000005016 39 1 0.000001417 0.000002868 0.000003268 40 1 -0.000002291 -0.000003592 -0.000002501 41 1 -0.000002036 0.000003579 -0.000000476 42 1 -0.000002331 0.000003015 0.000008687 43 1 0.000003496 -0.000000037 -0.000003519 44 1 0.000001725 -0.000001053 0.000003616 45 1 -0.000000490 -0.000001807 0.000001179 46 1 0.000000525 0.000002443 0.000003436 47 1 0.000002800 0.000001306 -0.000000237 48 1 0.000000286 0.000006481 -0.000003128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026707 RMS 0.000008612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014682 RMS 0.000004287 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= -6.75D-08 DEPred=-5.43D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.38D-03 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00110 0.00248 0.00425 0.00525 0.00680 Eigenvalues --- 0.00782 0.01095 0.01346 0.01535 0.01588 Eigenvalues --- 0.01744 0.01845 0.01877 0.02103 0.02116 Eigenvalues --- 0.02121 0.02180 0.02187 0.02195 0.02221 Eigenvalues --- 0.02225 0.02228 0.02247 0.02255 0.02260 Eigenvalues --- 0.02285 0.02296 0.02314 0.02319 0.02331 Eigenvalues --- 0.02402 0.02513 0.02525 0.02605 0.02756 Eigenvalues --- 0.03301 0.03984 0.04872 0.05055 0.05556 Eigenvalues --- 0.05643 0.05676 0.05752 0.05952 0.06105 Eigenvalues --- 0.06923 0.08240 0.08624 0.09307 0.12822 Eigenvalues --- 0.15332 0.15554 0.15972 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16028 0.16045 0.16061 0.16759 0.16862 Eigenvalues --- 0.17878 0.18815 0.19749 0.21993 0.22391 Eigenvalues --- 0.22634 0.22916 0.23363 0.23499 0.24092 Eigenvalues --- 0.24205 0.24660 0.24808 0.24904 0.25021 Eigenvalues --- 0.25029 0.25184 0.25681 0.26049 0.27194 Eigenvalues --- 0.27951 0.28575 0.29554 0.30031 0.30609 Eigenvalues --- 0.31675 0.32729 0.33465 0.34663 0.34930 Eigenvalues --- 0.34974 0.35028 0.35183 0.35365 0.35860 Eigenvalues --- 0.35908 0.35934 0.35962 0.36017 0.36051 Eigenvalues --- 0.36146 0.36244 0.36371 0.36477 0.36520 Eigenvalues --- 0.36795 0.41432 0.42128 0.42385 0.42915 Eigenvalues --- 0.43502 0.44831 0.45807 0.46017 0.46840 Eigenvalues --- 0.46984 0.47347 0.48009 0.48140 0.48275 Eigenvalues --- 0.48748 0.49117 0.49730 0.50558 0.52642 Eigenvalues --- 0.53311 0.53702 0.55932 0.57472 0.60919 Eigenvalues --- 0.64820 0.65884 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.34539325D-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: 1.64622 -0.54162 -0.10462 -0.02375 0.08093 RFO-DIIS coefs: -0.06338 0.00622 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038846 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29606 -0.00001 -0.00008 -0.00003 -0.00011 3.29595 R2 3.23344 0.00001 0.00002 0.00002 0.00004 3.23349 R3 2.55630 -0.00001 -0.00002 -0.00001 -0.00002 2.55628 R4 2.53119 -0.00001 0.00001 -0.00001 -0.00000 2.53119 R5 2.65603 -0.00000 0.00003 -0.00002 0.00001 2.65605 R6 1.83603 0.00000 0.00001 0.00000 0.00001 1.83604 R7 2.55118 0.00001 0.00002 0.00001 0.00004 2.55122 R8 2.73010 -0.00001 -0.00001 -0.00001 -0.00001 2.73009 R9 2.53110 0.00000 -0.00001 0.00001 0.00000 2.53111 R10 2.44627 0.00000 0.00001 0.00001 0.00002 2.44628 R11 2.59930 -0.00001 -0.00003 -0.00001 -0.00004 2.59926 R12 2.49524 -0.00000 0.00001 -0.00001 -0.00000 2.49524 R13 2.49497 -0.00001 -0.00000 -0.00002 -0.00002 2.49496 R14 2.55467 -0.00000 -0.00002 -0.00000 -0.00002 2.55464 R15 2.19085 -0.00001 -0.00001 -0.00000 -0.00001 2.19084 R16 2.93610 -0.00000 -0.00003 -0.00002 -0.00004 2.93606 R17 2.91664 0.00000 -0.00000 0.00004 0.00003 2.91667 R18 2.88442 0.00001 -0.00000 0.00003 0.00003 2.88445 R19 2.88373 0.00001 0.00002 0.00002 0.00004 2.88377 R20 2.83444 0.00001 0.00000 0.00002 0.00002 2.83447 R21 2.06101 0.00000 0.00001 -0.00001 0.00000 2.06102 R22 2.05714 0.00000 -0.00000 0.00001 0.00001 2.05715 R23 2.05152 -0.00000 0.00001 -0.00001 -0.00000 2.05152 R24 2.62629 0.00001 0.00002 0.00003 0.00005 2.62634 R25 2.63082 -0.00001 -0.00003 -0.00001 -0.00004 2.63078 R26 2.05401 -0.00000 0.00000 -0.00001 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00001 2.05740 R28 2.05695 -0.00000 -0.00000 -0.00000 -0.00001 2.05694 R29 2.60831 -0.00001 -0.00001 -0.00001 -0.00002 2.60829 R30 2.62297 0.00001 0.00002 0.00001 0.00003 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58603 0.00000 0.00002 0.00000 0.00002 2.58604 R33 2.77133 0.00001 0.00001 0.00002 0.00003 2.77136 R34 2.61416 0.00001 0.00001 0.00002 0.00003 2.61418 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61194 -0.00001 -0.00002 -0.00001 -0.00004 2.61191 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R38 2.03550 0.00000 0.00000 0.00000 0.00001 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64325 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64274 0.00001 -0.00001 0.00002 0.00001 2.64276 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61011 -0.00001 -0.00001 -0.00001 -0.00002 2.61009 R44 2.04237 0.00000 0.00001 0.00000 0.00001 2.04238 R45 2.61175 -0.00001 0.00000 -0.00001 -0.00001 2.61175 R46 2.04036 -0.00000 0.00000 -0.00001 -0.00000 2.04036 R47 2.64328 0.00001 0.00000 0.00001 0.00001 2.64330 R48 2.04141 0.00000 0.00001 0.00000 0.00001 2.04141 R49 2.64104 -0.00000 -0.00001 -0.00000 -0.00001 2.64103 R50 2.04162 0.00000 0.00001 0.00001 0.00001 2.04163 R51 2.69675 -0.00000 0.00001 -0.00001 0.00000 2.69676 A1 1.55955 0.00000 0.00001 0.00002 0.00003 1.55958 A2 1.86563 -0.00000 0.00002 -0.00005 -0.00003 1.86560 A3 2.09274 0.00001 0.00002 0.00000 0.00002 2.09277 A4 1.91233 0.00001 -0.00000 0.00003 0.00003 1.91236 A5 2.26908 -0.00001 -0.00005 -0.00006 -0.00010 2.26898 A6 1.95438 0.00001 -0.00001 0.00002 0.00001 1.95439 A7 1.78992 -0.00001 -0.00000 -0.00003 -0.00003 1.78988 A8 1.79118 0.00001 0.00002 0.00002 0.00003 1.79122 A9 1.87183 0.00000 0.00004 -0.00001 0.00003 1.87186 A10 1.89717 0.00000 -0.00002 0.00003 0.00001 1.89718 A11 1.92986 -0.00000 -0.00001 -0.00000 -0.00002 1.92984 A12 1.92142 -0.00001 -0.00001 -0.00005 -0.00006 1.92136 A13 1.91128 0.00000 0.00005 0.00001 0.00006 1.91133 A14 1.93136 0.00000 -0.00003 0.00001 -0.00002 1.93134 A15 1.93801 -0.00000 0.00000 -0.00001 -0.00001 1.93800 A16 1.94745 0.00000 0.00003 0.00002 0.00004 1.94749 A17 1.85407 0.00000 0.00002 0.00001 0.00003 1.85410 A18 1.92278 0.00000 0.00002 0.00002 0.00003 1.92281 A19 1.91466 -0.00000 -0.00002 -0.00002 -0.00004 1.91462 A20 1.88476 -0.00000 -0.00005 -0.00001 -0.00006 1.88470 A21 1.92891 0.00001 -0.00003 0.00006 0.00003 1.92893 A22 1.90220 0.00000 0.00002 0.00003 0.00006 1.90225 A23 1.88119 -0.00000 -0.00000 -0.00005 -0.00005 1.88114 A24 1.88957 0.00000 -0.00003 0.00004 0.00001 1.88959 A25 1.95403 -0.00001 -0.00000 -0.00008 -0.00009 1.95394 A26 1.90740 0.00000 0.00005 0.00000 0.00005 1.90745 A27 2.13909 -0.00000 -0.00003 0.00002 -0.00001 2.13908 A28 2.11045 -0.00000 0.00001 -0.00002 -0.00000 2.11044 A29 2.03365 0.00000 0.00001 0.00000 0.00001 2.03367 A30 1.91520 -0.00000 -0.00002 -0.00002 -0.00003 1.91517 A31 1.93016 -0.00000 -0.00002 0.00000 -0.00001 1.93014 A32 1.92217 0.00000 0.00002 -0.00001 0.00002 1.92219 A33 1.90214 0.00000 -0.00001 0.00001 -0.00001 1.90213 A34 1.89826 0.00000 0.00002 0.00001 0.00004 1.89830 A35 1.89542 0.00000 -0.00000 0.00000 0.00000 1.89542 A36 1.98665 -0.00000 0.00002 -0.00002 -0.00000 1.98665 A37 2.11789 -0.00000 -0.00005 0.00000 -0.00005 2.11784 A38 2.17863 0.00001 0.00004 0.00001 0.00005 2.17868 A39 2.07518 0.00000 -0.00000 0.00001 0.00001 2.07520 A40 2.04797 0.00000 0.00002 0.00000 0.00002 2.04799 A41 2.16000 -0.00001 -0.00002 -0.00002 -0.00003 2.15997 A42 2.12912 0.00000 -0.00000 0.00001 0.00001 2.12913 A43 2.05853 -0.00000 0.00000 -0.00002 -0.00002 2.05851 A44 2.09552 0.00000 -0.00000 0.00001 0.00001 2.09553 A45 1.99979 0.00000 0.00001 0.00000 0.00002 1.99980 A46 2.07417 -0.00000 -0.00002 0.00000 -0.00002 2.07415 A47 2.20922 0.00000 0.00001 -0.00001 0.00001 2.20922 A48 2.04421 0.00000 0.00000 0.00002 0.00002 2.04423 A49 2.11388 0.00000 -0.00000 0.00001 0.00001 2.11389 A50 2.12509 -0.00000 0.00000 -0.00003 -0.00003 2.12507 A51 2.06742 -0.00000 -0.00001 -0.00000 -0.00001 2.06741 A52 2.12276 0.00000 0.00001 0.00001 0.00001 2.12278 A53 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09300 A54 1.92663 -0.00001 -0.00001 -0.00003 -0.00004 1.92660 A55 2.14097 0.00001 0.00006 0.00004 0.00010 2.14107 A56 2.21557 -0.00000 -0.00005 -0.00001 -0.00006 2.21551 A57 1.92439 -0.00001 -0.00003 -0.00002 -0.00005 1.92434 A58 2.10802 0.00001 0.00003 0.00003 0.00006 2.10808 A59 2.25077 0.00000 0.00000 -0.00001 -0.00000 2.25077 A60 2.06756 -0.00000 -0.00001 -0.00001 -0.00003 2.06754 A61 2.08366 0.00000 0.00000 0.00002 0.00002 2.08368 A62 2.13196 -0.00000 0.00001 -0.00001 0.00001 2.13197 A63 2.12507 -0.00000 0.00001 -0.00001 0.00001 2.12507 A64 2.08310 -0.00000 -0.00001 -0.00000 -0.00001 2.08308 A65 2.07502 0.00000 0.00000 0.00001 0.00001 2.07503 A66 2.00449 0.00000 -0.00001 0.00001 0.00001 2.00450 A67 2.12303 -0.00000 -0.00000 -0.00003 -0.00004 2.12299 A68 2.15566 0.00000 0.00001 0.00002 0.00003 2.15569 A69 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07556 0.00000 -0.00000 0.00001 0.00000 2.07557 A72 2.10832 -0.00000 -0.00001 -0.00001 -0.00002 2.10830 A73 2.07262 -0.00000 -0.00001 -0.00001 -0.00002 2.07260 A74 2.10225 0.00001 0.00002 0.00002 0.00004 2.10228 A75 2.09079 0.00000 0.00001 -0.00000 0.00001 2.09080 A76 2.10062 0.00000 0.00000 0.00001 0.00001 2.10063 A77 2.09177 -0.00000 -0.00001 -0.00001 -0.00002 2.09175 A78 2.09081 0.00000 0.00002 0.00000 0.00002 2.09084 A79 2.10098 -0.00000 -0.00001 0.00000 -0.00001 2.10097 A80 2.09139 -0.00000 -0.00001 -0.00000 -0.00001 2.09138 A81 2.09297 -0.00000 -0.00002 0.00000 -0.00002 2.09295 A82 2.09412 0.00000 0.00002 0.00000 0.00002 2.09414 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14118 0.00001 0.00009 0.00001 0.00010 3.14128 A85 3.14181 0.00000 -0.00021 0.00035 0.00014 3.14195 D1 0.00545 0.00000 -0.00011 0.00035 0.00024 0.00569 D2 -3.12917 0.00000 -0.00008 0.00019 0.00011 -3.12906 D3 -0.00493 -0.00000 0.00012 -0.00036 -0.00024 -0.00517 D4 3.13661 -0.00000 0.00004 -0.00016 -0.00012 3.13650 D5 -2.88163 0.00001 0.00016 0.00005 0.00021 -2.88142 D6 -0.80471 -0.00000 0.00015 0.00001 0.00016 -0.80456 D7 1.31866 -0.00000 0.00009 0.00004 0.00013 1.31878 D8 3.02656 -0.00000 -0.00024 -0.00004 -0.00028 3.02628 D9 0.01494 0.00000 -0.00001 0.00013 0.00011 0.01505 D10 -1.01362 -0.00000 0.00014 -0.00005 0.00010 -1.01352 D11 1.06087 0.00000 0.00010 0.00006 0.00016 1.06103 D12 3.12913 0.00001 0.00017 0.00005 0.00022 3.12935 D13 1.96786 -0.00001 -0.00013 -0.00024 -0.00037 1.96748 D14 -2.24084 -0.00000 -0.00017 -0.00014 -0.00031 -2.24114 D15 -0.17258 0.00000 -0.00010 -0.00014 -0.00025 -0.17283 D16 -0.02140 -0.00000 -0.00001 -0.00002 -0.00004 -0.02144 D17 3.12548 0.00000 0.00005 0.00003 0.00008 3.12556 D18 -3.01578 0.00000 0.00024 0.00016 0.00039 -3.01539 D19 0.13110 0.00001 0.00030 0.00021 0.00051 0.13161 D20 -0.00431 -0.00000 0.00007 -0.00024 -0.00017 -0.00447 D21 3.13003 -0.00000 0.00004 -0.00007 -0.00003 3.13000 D22 0.00036 -0.00000 0.00002 -0.00005 -0.00002 0.00034 D23 -3.13792 0.00000 -0.00005 0.00006 0.00000 -3.13792 D24 -0.00411 -0.00000 0.00004 -0.00020 -0.00016 -0.00427 D25 3.13200 -0.00000 -0.00002 0.00002 -0.00001 3.13199 D26 0.01743 -0.00000 0.00004 -0.00009 -0.00006 0.01737 D27 -3.12973 -0.00000 -0.00003 -0.00015 -0.00018 -3.12991 D28 -0.00816 0.00000 -0.00005 0.00018 0.00014 -0.00802 D29 3.13903 -0.00000 0.00002 -0.00003 -0.00002 3.13901 D30 -0.91711 -0.00000 0.00004 0.00000 0.00005 -0.91707 D31 1.23530 0.00000 0.00009 0.00003 0.00012 1.23542 D32 -2.99792 0.00000 0.00005 0.00003 0.00008 -2.99783 D33 -2.97834 -0.00000 0.00006 -0.00000 0.00005 -2.97829 D34 -0.82593 0.00000 0.00010 0.00002 0.00012 -0.82580 D35 1.22404 -0.00000 0.00007 0.00002 0.00009 1.22413 D36 1.17768 0.00000 0.00008 0.00000 0.00008 1.17775 D37 -2.95310 0.00000 0.00012 0.00003 0.00015 -2.95295 D38 -0.90313 0.00000 0.00008 0.00003 0.00011 -0.90301 D39 1.28856 0.00000 0.00005 0.00004 0.00009 1.28866 D40 -0.79358 -0.00000 0.00006 -0.00006 0.00000 -0.79358 D41 -2.89732 -0.00000 0.00002 -0.00003 -0.00001 -2.89733 D42 -2.94909 0.00000 0.00008 0.00002 0.00010 -2.94899 D43 1.25195 -0.00000 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0.00014 0.00024 1.07252 D62 -1.02282 0.00000 0.00010 0.00014 0.00024 -1.02258 D63 1.84878 0.00000 0.00039 0.00006 0.00045 1.84923 D64 -1.28505 -0.00000 0.00043 -0.00012 0.00031 -1.28474 D65 -2.27337 0.00000 0.00043 0.00007 0.00050 -2.27287 D66 0.87599 -0.00000 0.00047 -0.00011 0.00036 0.87635 D67 -0.18259 0.00000 0.00039 0.00005 0.00043 -0.18215 D68 2.96677 -0.00000 0.00042 -0.00013 0.00029 2.96707 D69 0.00618 -0.00000 -0.00006 -0.00004 -0.00010 0.00609 D70 3.13958 -0.00000 -0.00004 -0.00005 -0.00009 3.13950 D71 -3.13630 -0.00000 -0.00002 0.00001 -0.00000 -3.13631 D72 -0.00290 -0.00000 -0.00000 0.00000 0.00000 -0.00290 D73 -3.14148 0.00000 0.00003 0.00005 0.00008 -3.14140 D74 0.00683 0.00000 0.00005 0.00003 0.00008 0.00691 D75 0.00098 0.00000 -0.00001 -0.00000 -0.00001 0.00097 D76 -3.13389 -0.00000 0.00001 -0.00003 -0.00001 -3.13390 D77 3.13619 0.00000 0.00002 -0.00001 0.00000 3.13619 D78 -0.00234 0.00000 0.00001 -0.00001 0.00001 -0.00234 D79 0.00267 0.00000 0.00000 -0.00001 -0.00000 0.00267 D80 -3.13586 0.00000 -0.00000 0.00000 -0.00000 -3.13586 D81 0.00099 0.00000 0.00002 -0.00000 0.00002 0.00101 D82 -3.14079 -0.00000 -0.00001 -0.00002 -0.00003 -3.14082 D83 3.13572 0.00000 -0.00000 0.00002 0.00002 3.13574 D84 -0.00606 -0.00000 -0.00004 0.00001 -0.00003 -0.00609 D85 0.00373 0.00000 -0.00011 0.00031 0.00020 0.00393 D86 -3.13781 0.00000 -0.00002 0.00009 0.00007 -3.13774 D87 -3.14147 0.00000 -0.00002 0.00020 0.00017 -3.14130 D88 0.00017 0.00000 0.00006 -0.00002 0.00004 0.00021 D89 -3.05199 -0.00000 -0.00030 -0.00009 -0.00039 -3.05238 D90 0.08947 -0.00000 -0.00031 -0.00004 -0.00035 0.08912 D91 0.09335 -0.00000 -0.00039 0.00003 -0.00036 0.09299 D92 -3.04837 0.00000 -0.00040 0.00008 -0.00032 -3.04869 D93 -3.14155 0.00000 0.00001 0.00001 0.00002 -3.14153 D94 -0.00049 0.00000 0.00001 0.00000 0.00001 -0.00048 D95 -0.00304 0.00000 0.00001 0.00001 0.00002 -0.00302 D96 3.13802 0.00000 0.00002 -0.00001 0.00001 3.13803 D97 3.13980 -0.00000 -0.00002 -0.00001 -0.00003 3.13977 D98 -0.00126 -0.00000 -0.00002 0.00000 -0.00002 -0.00128 D99 -0.00161 0.00000 0.00002 0.00001 0.00002 -0.00159 D100 3.14052 0.00000 0.00001 0.00002 0.00003 3.14055 D101 -3.13871 0.00000 -0.00003 0.00002 -0.00001 -3.13871 D102 0.00985 0.00000 -0.00004 0.00001 -0.00002 0.00983 D103 0.00302 -0.00000 -0.00002 -0.00003 -0.00004 0.00297 D104 -3.13161 -0.00000 -0.00002 -0.00003 -0.00006 -3.13167 D105 3.13960 -0.00000 0.00002 -0.00002 0.00000 3.13960 D106 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 D107 -0.00212 0.00000 0.00001 0.00002 0.00003 -0.00208 D108 3.14144 0.00000 0.00001 0.00003 0.00003 3.14148 D109 -0.00200 0.00000 0.00001 0.00001 0.00002 -0.00198 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13272 0.00000 0.00002 0.00002 0.00004 3.13276 D112 -0.00531 0.00000 0.00001 0.00000 0.00001 -0.00530 D113 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00021 D114 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13981 -0.00000 0.00001 -0.00001 -0.00000 3.13981 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13989 -0.00000 0.00001 -0.00003 -0.00002 -3.13992 D119 3.13811 0.00000 0.00001 0.00002 0.00003 3.13814 D120 -0.00184 -0.00000 0.00001 -0.00001 0.00001 -0.00184 D121 0.00083 -0.00000 -0.00001 -0.00000 -0.00001 0.00082 D122 3.14078 0.00000 -0.00001 0.00002 0.00001 3.14079 D123 -3.14154 -0.00000 -0.00000 -0.00001 -0.00002 -3.14156 D124 -0.00159 0.00000 -0.00001 0.00001 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001550 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-2.165881D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741498 -1.576120 2.602739 2 9 0 -3.555493 -0.938992 1.736232 3 9 0 -6.925975 -0.953817 -1.501473 4 8 0 -0.782132 0.309949 -1.217650 5 7 0 -2.177595 1.986141 0.806104 6 7 0 1.561657 -1.046353 0.238705 7 7 0 -1.968797 2.726055 -0.303652 8 7 0 -3.789522 3.459501 0.800113 9 7 0 8.652699 0.785736 -1.743690 10 6 0 -1.501915 -0.187105 -0.117498 11 6 0 -0.865078 -1.549667 0.272152 12 6 0 -1.371823 0.812375 1.051393 13 6 0 -2.968203 -0.396557 -0.486246 14 6 0 -0.773479 -2.477118 -0.936232 15 6 0 0.490019 -1.368985 0.889299 16 6 0 -3.929098 -0.764983 0.447821 17 6 0 -3.408061 -0.224678 -1.795849 18 6 0 2.653977 -0.937740 1.067532 19 6 0 -5.261127 -0.958564 0.142354 20 6 0 -4.735886 -0.409034 -2.155754 21 6 0 -3.272208 2.426881 1.439804 22 6 0 2.394038 -1.188001 2.387580 23 6 0 -5.639498 -0.773028 -1.175263 24 6 0 3.949868 -0.572989 0.485840 25 6 0 -2.960407 3.596807 -0.258773 26 6 0 5.119849 -0.547857 1.251998 27 6 0 4.023231 -0.240700 -0.870615 28 6 0 6.329557 -0.198057 0.684588 29 6 0 5.228481 0.109824 -1.449099 30 6 0 6.390472 0.133572 -0.672938 31 6 0 7.638544 0.493609 -1.263866 32 1 0 -1.521645 -1.989165 1.023993 33 1 0 -0.327713 1.109830 1.131354 34 1 0 -1.694555 0.379596 1.993259 35 1 0 -0.095591 -2.053988 -1.673014 36 1 0 -1.753313 -2.610334 -1.391765 37 1 0 -0.396353 -3.451988 -0.632570 38 1 0 -1.016309 1.248614 -1.307425 39 1 0 -2.679211 0.054513 -2.541836 40 1 0 -5.972496 -1.239576 0.903225 41 1 0 -5.070472 -0.274832 -3.173369 42 1 0 -3.641032 1.975621 2.345658 43 1 0 3.068377 -1.165963 3.226089 44 1 0 -3.081020 4.355064 -1.014023 45 1 0 5.090402 -0.809505 2.300218 46 1 0 3.118761 -0.260943 -1.459936 47 1 0 7.228963 -0.182439 1.282758 48 1 0 5.277210 0.366204 -2.497490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429548 0.000000 3 F 8.719058 4.673661 0.000000 4 O 4.524829 4.239906 6.278890 0.000000 5 N 4.943551 3.364542 6.042796 2.975317 0.000000 6 N 2.557728 5.332855 8.664681 3.074716 4.847676 7 N 5.856749 4.484562 6.288867 2.842733 1.350047 8 N 7.009785 4.503091 5.883198 4.799524 2.183835 9 N 9.330429 12.811109 15.677366 9.461455 11.190964 10 C 3.789717 2.866851 5.650103 1.405519 2.456131 11 C 2.830799 3.123266 6.343127 2.384232 3.809166 12 C 3.546506 2.881788 6.362795 2.397650 1.444701 13 C 4.969415 2.361897 4.123735 2.411017 2.823557 14 C 3.953640 4.153011 6.363423 2.801253 4.992790 15 C 1.744140 4.155521 7.802892 2.979332 4.287184 16 C 5.207310 1.352724 3.580039 3.719229 3.280977 17 C 6.196194 3.606602 3.604722 2.741467 3.629315 18 C 2.534160 6.245372 9.918444 4.311105 5.653450 19 C 6.516623 2.334527 2.339639 4.849756 4.315092 20 C 7.348951 4.101431 2.349758 4.126638 4.588498 21 C 5.786732 3.390755 5.781889 4.212355 1.339405 22 C 1.711087 5.990258 10.101596 5.032852 5.785851 23 C 7.458912 3.584330 1.339448 4.976810 4.850114 24 C 3.972552 7.617604 11.062478 5.106201 6.648121 25 C 6.975064 4.990756 6.162647 4.058049 2.083507 26 C 4.695933 8.697645 12.363183 6.455105 7.737742 27 C 4.961583 8.044894 10.990525 4.849244 6.798562 28 C 6.066693 9.968408 13.455823 7.379208 8.783913 29 C 6.276369 9.402369 12.201020 6.018396 7.965956 30 C 6.750112 10.289641 13.386436 7.195421 8.889957 31 C 8.173351 11.677303 14.638194 8.422806 10.142436 32 H 2.790136 2.397225 6.054479 3.295112 4.034947 33 H 3.243842 3.870673 7.397802 2.522722 2.072624 34 H 3.182867 2.295175 6.431089 3.338758 2.055153 35 H 4.383052 4.983683 6.920545 2.503376 5.177200 36 H 4.821799 3.978141 5.432543 3.082460 5.112555 37 H 3.909068 4.680442 7.044985 3.826659 5.900495 38 H 5.134042 4.527353 6.309716 0.971592 2.521811 39 H 6.389590 4.478480 4.487103 2.327579 3.897628 40 H 6.933926 2.574132 2.602567 5.817131 4.981562 41 H 8.296732 5.180777 2.588271 4.749385 5.414512 42 H 5.646904 2.978874 5.845757 4.862605 2.124143 43 H 2.443595 6.793146 11.058115 6.062306 6.581208 44 H 7.929158 5.984652 6.573089 4.657177 3.121031 45 H 4.426305 8.665238 12.604245 6.936514 7.929173 46 H 4.887371 7.431077 10.068691 3.949885 6.183503 47 H 6.765493 10.820467 14.446773 8.406672 9.665054 48 H 7.096311 9.881527 12.314716 6.193285 8.313364 6 7 8 9 10 6 N 0.000000 7 N 5.195124 0.000000 8 N 7.018050 2.251950 0.000000 9 N 7.587444 10.892875 12.978013 0.000000 10 C 3.201666 2.956202 4.401464 10.329913 0.000000 11 C 2.478606 4.453262 5.824335 10.005289 1.553694 12 C 3.566601 2.419648 3.593840 10.406933 1.543435 13 C 4.633295 3.283726 4.147103 11.748376 1.526383 14 C 2.980005 5.376053 6.881487 10.007549 2.538721 15 C 1.294516 4.923236 6.452650 8.843348 2.525526 16 C 5.501935 4.073676 4.241445 12.865033 2.558270 17 C 5.432556 3.606238 4.523019 12.103123 2.540013 18 C 1.375468 6.055871 7.805505 6.845291 4.386249 19 C 6.824030 4.961328 4.702932 14.149004 3.846342 20 C 6.767471 4.573384 4.959669 13.448103 3.829139 21 C 6.072252 2.197277 1.320274 12.451161 3.520234 22 C 2.308807 6.449565 7.896565 7.754603 4.738741 23 C 7.343749 5.145613 5.023826 14.388181 4.310657 24 C 2.447182 6.821846 8.732577 5.378992 5.498624 25 C 6.500422 1.320422 1.351859 12.040404 4.057727 26 C 3.733094 7.961624 9.779571 4.820129 6.771516 27 C 2.817625 6.710251 8.804653 4.821598 5.576495 28 C 4.863259 8.853798 10.760430 3.501624 7.872447 29 C 4.198931 7.743224 9.879456 3.502701 6.867281 30 C 5.053788 8.759836 10.810364 2.586406 7.918404 31 C 6.446531 9.909936 11.985709 1.159344 9.237182 32 H 3.318482 4.918931 5.906043 10.903092 2.133263 33 H 3.002610 2.713776 4.196998 9.434973 2.149517 34 H 3.964178 3.294978 3.911305 11.008878 2.193982 35 H 2.723319 5.313460 7.082375 9.197913 2.807602 36 H 4.011670 5.450455 6.767080 10.951814 2.749363 37 H 3.221801 6.383492 7.831657 10.053768 3.485259 38 H 3.781971 2.024258 4.125584 9.689907 1.926922 39 H 5.189246 3.556865 4.898505 11.383493 2.705886 40 H 7.565870 5.763019 5.182406 15.000146 4.704856 41 H 7.498175 5.182758 5.601306 13.838143 4.699004 42 H 6.374916 3.221546 2.147710 13.010550 3.914121 43 H 3.347981 7.278735 8.620385 7.726091 5.746765 44 H 7.231811 2.096506 2.143617 12.286280 4.891689 45 H 4.093650 8.313399 9.966332 5.620316 7.049211 46 H 2.434506 6.011854 8.165409 5.639195 4.812301 47 H 5.827070 9.776238 11.614804 3.481921 8.842453 48 H 4.825702 7.930096 10.131549 3.483985 7.206042 11 12 13 14 15 11 C 0.000000 12 C 2.538356 0.000000 13 C 2.515545 2.524733 0.000000 14 C 1.526023 3.889658 3.057456 0.000000 15 C 1.499935 2.872466 3.846692 2.481320 0.000000 16 C 3.167777 3.064639 1.389798 3.847719 4.481999 17 C 3.535391 3.650826 1.392149 3.571198 4.869752 18 C 3.659348 4.389787 5.857987 4.258193 2.213696 19 C 4.437511 4.369126 2.443050 4.858842 5.813953 20 C 4.709451 4.805679 2.431484 4.633020 6.124046 21 C 4.792767 2.523678 3.431310 5.994865 5.372709 22 C 3.902266 4.468625 6.135054 4.768933 2.429587 23 C 5.049086 5.067992 2.784294 5.161318 6.495272 24 C 4.917649 5.528063 6.988261 5.287533 3.573086 25 C 5.581978 3.463119 3.999845 6.491084 6.154884 26 C 6.146794 6.635683 8.274114 6.575843 4.716050 27 C 5.187955 5.823203 7.003726 5.292854 4.105351 28 C 7.332103 7.776039 9.373292 7.633761 5.959294 29 C 6.545844 7.092958 8.268563 6.555824 5.487075 30 C 7.507962 7.980434 9.375537 7.629366 6.285985 31 C 8.879523 9.308532 10.672402 8.927189 7.694595 32 H 1.090643 2.805677 2.628641 2.154143 2.109397 33 H 2.846035 1.088595 3.443547 4.164111 2.621411 34 H 2.715198 1.085617 2.893534 4.194176 3.008093 35 H 2.151771 4.155382 3.522413 1.086931 2.716177 36 H 2.163930 4.222498 2.682672 1.088729 3.431725 37 H 2.158019 4.687437 3.996434 1.088488 2.727754 38 H 3.216879 2.425019 2.681569 3.752044 3.734493 39 H 3.712546 3.898065 2.124248 3.552314 4.882934 40 H 5.155592 5.039707 3.415712 5.651981 6.463825 41 H 5.584099 5.719321 3.413939 5.321560 6.972912 42 H 4.942976 2.859645 3.754944 6.230614 5.511166 43 H 4.934069 5.325270 7.128373 5.814112 3.485647 44 H 6.436652 4.442740 4.782172 7.211762 7.009970 45 H 6.334716 6.778673 8.536745 6.902220 4.844299 46 H 4.531215 5.255867 6.165841 4.509461 3.695531 47 H 8.270679 8.661219 10.351687 8.615599 6.853909 48 H 7.004939 7.550051 8.521369 6.865336 6.115424 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614436 6.742085 0.000000 19 C 1.380248 2.780122 7.969019 0.000000 20 C 2.748856 1.388034 8.079553 2.420571 0.000000 21 C 3.406395 4.185531 6.824875 4.135264 4.807578 22 C 6.627493 7.217578 1.368476 7.980930 8.490259 23 C 2.357952 2.380153 8.592961 1.383367 1.382161 24 C 7.881397 7.711456 1.466541 9.225459 9.080045 25 C 4.523588 4.143277 7.337745 5.119142 4.774685 26 C 9.087205 9.061957 2.503310 10.448189 10.429169 27 C 8.077913 7.488686 2.473284 9.367003 8.854493 28 C 10.277036 10.048606 3.768776 11.628257 11.426115 29 C 9.392808 8.649970 3.749519 10.663304 10.002859 30 C 10.419071 9.869170 4.258914 11.731037 11.237838 31 C 11.761134 11.082709 5.685956 13.057097 12.439323 32 H 2.761598 3.824067 4.306182 3.977833 4.789462 33 H 4.117294 4.453984 3.617608 5.440124 5.704736 34 H 2.948156 4.202213 4.637032 4.235205 5.204416 35 H 4.566755 3.786016 4.039396 5.583751 4.946842 36 H 3.394619 2.931353 5.316946 4.169727 3.784857 37 H 4.568099 4.564990 4.303057 5.521204 5.514635 38 H 3.952189 2.851250 4.887899 4.999197 4.159653 39 H 3.342430 1.079660 6.515749 3.859727 2.143326 40 H 2.146650 3.858931 8.633315 1.078859 3.402404 41 H 3.828315 2.159557 8.836956 3.390849 1.079582 42 H 3.345994 4.695495 7.053255 4.011072 5.210374 43 H 7.539510 8.249250 2.209792 8.884428 9.510189 44 H 5.391762 4.657493 8.076932 5.858730 5.170953 45 H 9.207862 9.452177 2.733519 10.575100 10.796851 46 H 7.318874 6.535561 2.657475 8.560172 7.886798 47 H 11.204410 11.073657 4.641907 12.566035 12.451198 48 H 9.731934 8.733577 4.614217 10.944420 10.048873 21 22 23 24 25 21 C 0.000000 22 C 6.787635 0.000000 23 C 4.762568 8.797941 0.000000 24 C 7.878302 2.532876 9.734230 0.000000 25 C 2.085932 7.652951 5.207009 8.105156 0.000000 26 C 8.905670 3.021485 11.032038 1.398744 9.206042 27 C 8.104162 3.763971 9.682175 1.398488 7.991996 28 C 9.982713 4.400963 12.126332 2.417229 10.079403 29 C 9.272336 4.943533 10.907217 2.417658 8.979633 30 C 10.153341 5.204307 12.074537 2.792587 9.980204 31 C 11.405783 6.608004 13.338614 4.219649 11.089537 32 H 4.768524 4.223009 4.824151 5.677377 5.909196 33 H 3.240341 3.777044 6.089392 4.641796 3.879251 34 H 2.643233 4.396526 5.189475 5.919395 4.126073 35 H 6.313376 4.841138 5.711700 4.818687 6.491435 36 H 5.974810 5.788524 4.304068 6.340540 6.424122 37 H 6.864865 4.693957 5.912860 5.331896 7.509967 38 H 3.744951 5.587542 5.047612 5.585423 3.223848 39 H 4.672604 7.181980 3.363873 7.314730 4.223659 40 H 4.585017 8.497345 2.156077 9.953485 5.814939 41 H 5.640423 9.352911 2.136449 9.738852 5.285530 42 H 1.077142 6.814128 4.893447 8.220468 3.142379 43 H 7.503489 1.076250 9.764905 2.938981 8.436496 44 H 3.126614 8.501337 5.733161 8.716001 1.076988 45 H 9.008204 2.724200 11.278788 2.156090 9.527830 46 H 7.515143 4.023436 8.777834 2.138728 7.299405 47 H 10.821636 5.060463 13.114418 3.397068 10.976442 48 H 9.635414 5.881508 11.055344 3.397672 9.127265 26 27 28 29 30 26 C 0.000000 27 C 2.408817 0.000000 28 C 1.381198 2.782017 0.000000 29 C 2.782134 1.382078 2.420698 0.000000 30 C 2.405038 2.404784 1.398773 1.397574 0.000000 31 C 3.709185 3.710033 2.447105 2.447449 1.427062 32 H 6.799911 6.114925 8.060064 7.489067 8.365834 33 H 5.695474 4.976196 6.799222 6.207257 7.024426 34 H 6.917061 6.424921 8.150624 7.736344 8.516854 35 H 6.166437 4.571275 7.091213 5.751344 6.917701 36 H 7.647460 6.265399 8.686951 7.493196 8.623628 37 H 6.512608 5.468250 7.586887 6.707607 7.675863 38 H 6.886973 5.273123 7.747434 6.349355 7.517067 39 H 8.693754 6.913961 9.572435 7.983027 9.260572 40 H 11.119363 10.200922 12.347999 11.524590 12.538453 41 H 11.113103 9.380793 12.035381 10.449378 11.737640 42 H 9.182433 8.602175 10.339085 9.825967 10.636547 43 H 2.913353 4.307068 4.246336 5.305757 5.284650 44 H 9.819763 8.462387 10.591277 9.341261 10.375283 45 H 1.080783 3.393608 2.125943 3.862850 3.379236 46 H 3.382493 1.079710 3.861625 2.142079 3.388082 47 H 2.140756 3.862270 1.080269 3.398586 2.151204 48 H 3.862503 2.141849 3.398742 1.080384 2.149991 31 32 33 34 35 31 C 0.000000 32 H 9.762557 0.000000 33 H 8.341347 3.322765 0.000000 34 H 9.885778 2.565229 1.773239 0.000000 35 H 8.153190 3.051504 4.234159 4.681941 0.000000 36 H 9.892310 2.505076 4.715727 4.516804 1.771063 37 H 8.973620 2.479986 4.891454 4.823001 1.768442 38 H 8.687832 4.021702 2.537926 3.479903 3.447979 39 H 10.405868 4.269861 4.487266 4.652130 3.446117 40 H 13.891027 4.515146 6.118441 4.702199 6.468252 41 H 12.874618 5.757687 6.552991 6.206379 5.492349 42 H 11.935404 4.685950 3.633484 2.541704 6.705044 43 H 6.618180 5.157052 4.593536 5.156950 5.899194 44 H 11.396592 6.843566 4.766014 5.174010 7.100915 45 H 4.570978 6.836630 5.865668 6.895202 6.650551 46 H 4.586527 5.539857 4.524598 5.958427 3.686797 47 H 2.666476 8.938924 7.667871 8.969385 8.117166 48 H 2.667201 8.010806 6.718381 8.292919 5.950132 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929601 4.789096 0.000000 39 H 3.046532 4.599161 2.390584 0.000000 40 H 4.994743 6.192479 5.970080 4.938505 0.000000 41 H 4.430827 6.196561 4.715811 2.495081 4.285206 42 H 6.209895 6.989758 4.556613 5.338853 4.225380 43 H 6.830774 5.667408 6.562590 8.233667 9.334800 44 H 7.100863 8.264563 3.741543 4.581528 6.583044 45 H 7.981864 6.759323 7.385313 9.195591 11.159043 46 H 5.409380 4.819060 4.404637 5.906480 9.444216 47 H 9.681375 8.514921 8.760221 10.623351 13.249155 48 H 7.714314 7.088429 6.465545 7.962647 11.861672 41 42 43 44 45 41 H 0.000000 42 H 6.129232 0.000000 43 H 10.391729 7.460621 0.000000 44 H 5.482392 4.154854 9.288453 0.000000 45 H 11.553761 9.164984 2.252306 10.219055 0.000000 46 H 8.366576 8.073386 4.772885 7.742328 4.281010 47 H 13.082114 11.133004 4.696204 11.496081 2.449874 48 H 10.389526 10.275277 6.323435 9.379321 4.943196 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.475627 4.289595 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896658 0.0622134 0.0604058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948183335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549944622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000014 -0.000032 -0.000000 Rot= 1.000000 -0.000023 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519701 A.U. after 6 cycles NFock= 6 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 -0.000002457 0.000011598 0.000006604 2 9 0.000002411 -0.000001337 -0.000000730 3 9 0.000007544 0.000000182 0.000002197 4 8 -0.000002855 0.000004243 0.000002580 5 7 0.000018237 -0.000007061 0.000005447 6 7 -0.000002795 0.000004199 -0.000002496 7 7 0.000002119 -0.000000157 0.000014640 8 7 0.000006035 0.000005700 0.000013167 9 7 0.000002548 0.000009445 0.000000408 10 6 0.000007253 0.000005283 -0.000005970 11 6 -0.000000014 -0.000004353 0.000001899 12 6 -0.000009534 0.000001262 0.000001857 13 6 -0.000002225 -0.000003508 0.000005409 14 6 0.000000234 0.000000141 -0.000008506 15 6 0.000002570 -0.000009597 -0.000006544 16 6 -0.000004741 -0.000004313 -0.000001507 17 6 -0.000002981 0.000000917 -0.000003930 18 6 -0.000003864 0.000004871 0.000000532 19 6 0.000011029 -0.000001095 0.000004593 20 6 0.000001943 0.000001865 0.000001484 21 6 -0.000014905 -0.000004104 -0.000003965 22 6 0.000003762 -0.000013903 -0.000005718 23 6 -0.000012320 -0.000000546 -0.000009505 24 6 0.000002985 0.000002001 0.000003612 25 6 -0.000012319 -0.000005136 -0.000006002 26 6 -0.000000435 -0.000001680 0.000001045 27 6 0.000001955 0.000004307 -0.000008019 28 6 0.000002086 0.000001456 0.000002935 29 6 -0.000004214 0.000003498 -0.000001364 30 6 0.000001291 0.000006837 -0.000001031 31 6 -0.000005826 -0.000003570 0.000001787 32 1 0.000000702 -0.000002236 -0.000003786 33 1 -0.000000566 -0.000002506 0.000003537 34 1 0.000001118 -0.000006724 0.000000082 35 1 0.000001551 0.000001830 -0.000002734 36 1 0.000002038 0.000001977 -0.000002664 37 1 0.000000762 0.000001572 -0.000004006 38 1 -0.000000687 -0.000001844 0.000001225 39 1 -0.000000139 0.000002873 0.000001348 40 1 -0.000001556 -0.000003432 -0.000002037 41 1 0.000000092 0.000002699 -0.000000970 42 1 0.000002344 -0.000005186 0.000002221 43 1 0.000001264 -0.000005395 -0.000001750 44 1 -0.000000591 0.000000734 0.000006465 45 1 0.000000151 -0.000001432 -0.000002190 46 1 0.000001391 0.000003397 0.000000657 47 1 -0.000000196 0.000000759 -0.000000391 48 1 -0.000000196 0.000005469 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018237 RMS 0.000004999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008033 RMS 0.000002325 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= -1.24D-08 DEPred=-2.17D-08 R= 5.72D-01 Trust test= 5.72D-01 RLast= 1.94D-03 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00228 0.00417 0.00544 0.00662 Eigenvalues --- 0.00844 0.01117 0.01354 0.01384 0.01574 Eigenvalues --- 0.01783 0.01848 0.01889 0.02107 0.02117 Eigenvalues --- 0.02179 0.02187 0.02194 0.02218 0.02224 Eigenvalues --- 0.02227 0.02243 0.02255 0.02258 0.02267 Eigenvalues --- 0.02285 0.02295 0.02315 0.02319 0.02331 Eigenvalues --- 0.02399 0.02497 0.02530 0.02732 0.02900 Eigenvalues --- 0.03856 0.04081 0.04873 0.05188 0.05556 Eigenvalues --- 0.05672 0.05700 0.05759 0.05980 0.06069 Eigenvalues --- 0.06909 0.08222 0.08648 0.09235 0.12805 Eigenvalues --- 0.15258 0.15552 0.15972 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16044 0.16055 0.16122 0.16770 0.16916 Eigenvalues --- 0.17764 0.18867 0.19840 0.21993 0.22375 Eigenvalues --- 0.22800 0.23092 0.23372 0.23421 0.24102 Eigenvalues --- 0.24194 0.24653 0.24783 0.24916 0.25030 Eigenvalues --- 0.25035 0.25515 0.25753 0.26119 0.27177 Eigenvalues --- 0.27906 0.28518 0.29497 0.30149 0.30421 Eigenvalues --- 0.31751 0.32729 0.33222 0.34663 0.34937 Eigenvalues --- 0.34973 0.35033 0.35214 0.35397 0.35868 Eigenvalues --- 0.35909 0.35933 0.35973 0.36020 0.36055 Eigenvalues --- 0.36147 0.36183 0.36365 0.36480 0.36501 Eigenvalues --- 0.36747 0.41497 0.42130 0.42356 0.42896 Eigenvalues --- 0.43504 0.44786 0.45886 0.45959 0.46724 Eigenvalues --- 0.47068 0.47343 0.47945 0.48096 0.48295 Eigenvalues --- 0.48789 0.49093 0.49707 0.50055 0.52699 Eigenvalues --- 0.53449 0.53726 0.55891 0.57300 0.61068 Eigenvalues --- 0.64893 0.65877 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.00648287D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75753 0.41116 -0.16868 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012820 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 3.29595 0.00000 0.00001 -0.00001 -0.00000 3.29595 R2 3.23349 0.00000 -0.00000 0.00001 0.00001 3.23350 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53119 -0.00001 0.00000 -0.00001 -0.00001 2.53118 R5 2.65605 -0.00000 0.00000 -0.00001 -0.00001 2.65604 R6 1.83604 -0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 0.00000 2.55122 R8 2.73009 -0.00001 -0.00000 -0.00001 -0.00001 2.73008 R9 2.53111 0.00001 -0.00000 0.00001 0.00001 2.53112 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00001 -0.00001 2.59925 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49496 0.00000 0.00000 -0.00001 -0.00000 2.49495 R14 2.55464 0.00000 0.00000 -0.00001 -0.00000 2.55464 R15 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 R16 2.93606 -0.00000 0.00000 -0.00001 -0.00000 2.93605 R17 2.91667 -0.00000 -0.00001 0.00002 0.00001 2.91668 R18 2.88445 0.00000 -0.00001 0.00002 0.00001 2.88446 R19 2.88377 0.00000 -0.00000 0.00002 0.00001 2.88378 R20 2.83447 -0.00000 -0.00000 0.00000 0.00000 2.83447 R21 2.06102 -0.00000 0.00000 -0.00000 -0.00000 2.06102 R22 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00001 0.00001 0.00001 2.62634 R25 2.63078 0.00000 0.00000 -0.00001 -0.00000 2.63078 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60829 -0.00000 0.00000 -0.00001 -0.00001 2.60828 R30 2.62300 -0.00000 -0.00000 0.00001 0.00000 2.62301 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 -0.00000 2.58604 R33 2.77136 0.00000 -0.00000 0.00001 0.00001 2.77137 R34 2.61418 0.00001 -0.00000 0.00002 0.00001 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00001 -0.00000 2.61190 R37 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64276 0.00001 -0.00000 0.00001 0.00001 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R44 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 R45 2.61175 -0.00000 0.00000 -0.00001 -0.00001 2.61174 R46 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00001 0.00001 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64103 0.00000 0.00000 0.00000 0.00000 2.64103 R50 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69676 -0.00000 0.00000 -0.00001 -0.00000 2.69675 A1 1.55958 -0.00000 -0.00000 0.00000 -0.00000 1.55958 A2 1.86560 0.00000 0.00001 -0.00001 0.00000 1.86560 A3 2.09277 -0.00000 -0.00000 0.00001 0.00001 2.09277 A4 1.91236 -0.00000 -0.00000 -0.00001 -0.00001 1.91235 A5 2.26898 0.00001 0.00001 -0.00002 -0.00001 2.26897 A6 1.95439 -0.00000 -0.00000 0.00001 0.00000 1.95439 A7 1.78988 0.00000 0.00000 0.00001 0.00001 1.78989 A8 1.79122 -0.00000 -0.00000 0.00001 0.00001 1.79122 A9 1.87186 0.00000 0.00001 -0.00001 -0.00000 1.87186 A10 1.89718 0.00000 -0.00001 0.00004 0.00003 1.89721 A11 1.92984 0.00000 -0.00000 0.00002 0.00002 1.92986 A12 1.92136 -0.00000 0.00001 -0.00003 -0.00002 1.92134 A13 1.91133 0.00000 -0.00000 -0.00000 -0.00000 1.91133 A14 1.93134 -0.00000 -0.00000 -0.00002 -0.00002 1.93132 A15 1.93800 0.00000 0.00000 -0.00001 -0.00001 1.93799 A16 1.94749 -0.00000 -0.00000 -0.00001 -0.00001 1.94748 A17 1.85410 0.00000 -0.00000 0.00001 0.00001 1.85411 A18 1.92281 0.00000 -0.00000 0.00001 0.00000 1.92281 A19 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A20 1.88470 0.00000 0.00000 0.00001 0.00001 1.88471 A21 1.92893 -0.00000 -0.00002 0.00003 0.00001 1.92895 A22 1.90225 -0.00000 -0.00001 0.00002 0.00001 1.90226 A23 1.88114 0.00001 0.00001 -0.00001 0.00001 1.88114 A24 1.88959 0.00000 -0.00001 0.00003 0.00002 1.88960 A25 1.95394 -0.00000 0.00002 -0.00006 -0.00004 1.95390 A26 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A27 2.13908 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A28 2.11044 0.00000 0.00000 -0.00000 0.00000 2.11044 A29 2.03367 0.00000 -0.00000 0.00000 0.00000 2.03367 A30 1.91517 0.00000 0.00000 -0.00001 -0.00000 1.91516 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92219 -0.00000 0.00000 -0.00001 -0.00001 1.92218 A33 1.90213 0.00000 -0.00000 0.00001 0.00001 1.90214 A34 1.89830 0.00000 -0.00000 0.00001 0.00000 1.89830 A35 1.89542 0.00000 -0.00000 0.00000 0.00000 1.89542 A36 1.98665 0.00000 0.00000 -0.00000 0.00000 1.98665 A37 2.11784 0.00000 -0.00000 0.00001 0.00001 2.11785 A38 2.17868 -0.00000 -0.00000 -0.00000 -0.00001 2.17867 A39 2.07520 -0.00000 -0.00000 0.00000 0.00000 2.07520 A40 2.04799 0.00000 -0.00000 0.00001 0.00001 2.04800 A41 2.15997 -0.00000 0.00000 -0.00001 -0.00001 2.15996 A42 2.12913 0.00000 -0.00000 0.00000 0.00000 2.12913 A43 2.05851 -0.00000 0.00000 -0.00001 -0.00001 2.05850 A44 2.09553 0.00000 -0.00000 0.00001 0.00001 2.09553 A45 1.99980 0.00000 -0.00000 0.00000 0.00000 1.99981 A46 2.07415 0.00000 -0.00000 0.00000 0.00000 2.07415 A47 2.20922 -0.00000 0.00000 -0.00001 -0.00001 2.20922 A48 2.04423 0.00000 -0.00000 0.00001 0.00001 2.04424 A49 2.11389 0.00000 -0.00000 0.00001 0.00001 2.11390 A50 2.12507 -0.00000 0.00001 -0.00002 -0.00002 2.12505 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A53 2.09300 0.00000 0.00000 -0.00000 0.00000 2.09300 A54 1.92660 0.00000 0.00000 -0.00000 0.00000 1.92660 A55 2.14107 -0.00000 -0.00001 0.00001 -0.00000 2.14107 A56 2.21551 0.00000 0.00000 -0.00000 -0.00000 2.21550 A57 1.92434 0.00000 0.00000 -0.00001 -0.00000 1.92433 A58 2.10808 -0.00000 -0.00000 0.00001 0.00001 2.10808 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06754 -0.00000 0.00000 -0.00001 -0.00001 2.06753 A61 2.08368 0.00000 -0.00000 0.00001 0.00001 2.08369 A62 2.13197 -0.00000 0.00000 -0.00001 -0.00001 2.13196 A63 2.12507 -0.00000 0.00000 -0.00001 -0.00001 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07503 0.00000 -0.00000 0.00001 0.00001 2.07503 A66 2.00450 -0.00000 -0.00000 -0.00001 -0.00001 2.00449 A67 2.12299 0.00000 0.00001 -0.00001 -0.00000 2.12299 A68 2.15569 0.00000 -0.00000 0.00002 0.00001 2.15570 A69 2.10846 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10830 -0.00000 0.00000 -0.00001 -0.00001 2.10829 A73 2.07260 0.00000 0.00000 -0.00001 -0.00000 2.07260 A74 2.10228 0.00000 -0.00000 0.00001 0.00001 2.10229 A75 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A76 2.10063 0.00000 -0.00000 0.00001 0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09084 -0.00000 -0.00000 0.00000 0.00000 2.09084 A79 2.10097 0.00000 0.00000 0.00000 0.00000 2.10097 A80 2.09138 0.00000 0.00000 -0.00000 -0.00000 2.09137 A81 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A82 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A83 2.09609 -0.00000 -0.00000 0.00000 -0.00000 2.09609 A84 3.14128 -0.00000 -0.00001 0.00003 0.00003 3.14130 A85 3.14195 -0.00001 -0.00011 -0.00003 -0.00014 3.14181 D1 0.00569 -0.00001 -0.00009 -0.00012 -0.00021 0.00548 D2 -3.12906 -0.00001 -0.00005 -0.00006 -0.00010 -3.12917 D3 -0.00517 0.00001 0.00009 0.00011 0.00020 -0.00497 D4 3.13650 0.00000 0.00003 0.00004 0.00007 3.13657 D5 -2.88142 -0.00000 -0.00001 0.00003 0.00002 -2.88140 D6 -0.80456 -0.00000 -0.00000 0.00001 0.00001 -0.80455 D7 1.31878 -0.00000 -0.00001 0.00003 0.00002 1.31880 D8 3.02628 -0.00000 -0.00001 -0.00009 -0.00009 3.02619 D9 0.01505 -0.00000 -0.00004 0.00003 -0.00001 0.01504 D10 -1.01352 -0.00000 0.00001 -0.00001 -0.00000 -1.01353 D11 1.06103 -0.00000 -0.00002 0.00005 0.00003 1.06107 D12 3.12935 0.00000 -0.00001 0.00005 0.00004 3.12939 D13 1.96748 -0.00000 0.00005 -0.00015 -0.00010 1.96738 D14 -2.24114 -0.00000 0.00003 -0.00009 -0.00007 -2.24121 D15 -0.17283 -0.00000 0.00003 -0.00009 -0.00006 -0.17289 D16 -0.02144 -0.00000 0.00001 -0.00009 -0.00007 -0.02151 D17 3.12556 0.00000 -0.00000 0.00004 0.00004 3.12560 D18 -3.01539 -0.00000 -0.00002 0.00004 0.00002 -3.01537 D19 0.13161 0.00000 -0.00004 0.00017 0.00013 0.13173 D20 -0.00447 0.00001 0.00006 0.00008 0.00015 -0.00433 D21 3.13000 0.00000 0.00002 0.00002 0.00004 3.13004 D22 0.00034 0.00000 0.00001 0.00001 0.00002 0.00036 D23 -3.13792 -0.00000 -0.00001 -0.00004 -0.00004 -3.13796 D24 -0.00427 0.00001 0.00006 0.00004 0.00009 -0.00417 D25 3.13199 -0.00000 -0.00000 -0.00003 -0.00003 3.13196 D26 0.01737 0.00001 0.00002 0.00010 0.00012 0.01750 D27 -3.12991 0.00000 0.00004 -0.00003 0.00001 -3.12990 D28 -0.00802 -0.00001 -0.00005 -0.00009 -0.00014 -0.00816 D29 3.13901 -0.00000 0.00001 -0.00002 -0.00001 3.13901 D30 -0.91707 0.00000 0.00001 -0.00002 -0.00001 -0.91708 D31 1.23542 0.00000 0.00001 -0.00003 -0.00002 1.23539 D32 -2.99783 0.00000 0.00001 -0.00002 -0.00001 -2.99785 D33 -2.97829 -0.00000 0.00002 -0.00005 -0.00004 -2.97832 D34 -0.82580 -0.00000 0.00001 -0.00006 -0.00005 -0.82585 D35 1.22413 -0.00000 0.00001 -0.00005 -0.00004 1.22409 D36 1.17775 0.00000 0.00001 -0.00001 0.00000 1.17776 D37 -2.95295 0.00000 0.00001 -0.00002 -0.00001 -2.95295 D38 -0.90301 0.00000 0.00001 -0.00000 0.00000 -0.90301 D39 1.28866 -0.00000 0.00001 -0.00017 -0.00016 1.28850 D40 -0.79358 -0.00000 0.00004 -0.00023 -0.00019 -0.79376 D41 -2.89733 0.00000 0.00003 -0.00020 -0.00017 -2.89750 D42 -2.94899 -0.00000 0.00002 -0.00017 -0.00015 -2.94914 D43 1.25196 -0.00000 0.00004 -0.00022 -0.00018 1.25178 D44 -0.85179 0.00000 0.00003 -0.00020 -0.00017 -0.85196 D45 -0.83377 -0.00001 0.00002 -0.00021 -0.00019 -0.83395 D46 -2.91600 -0.00000 0.00004 -0.00026 -0.00022 -2.91622 D47 1.26343 -0.00000 0.00004 -0.00024 -0.00020 1.26323 D48 -3.03711 0.00000 0.00003 -0.00000 0.00003 -3.03708 D49 0.10532 0.00000 0.00005 -0.00004 0.00001 0.10533 D50 1.18710 -0.00000 0.00003 -0.00000 0.00002 1.18713 D51 -1.95366 -0.00000 0.00004 -0.00004 0.00000 -1.95365 D52 -0.93404 0.00000 0.00002 0.00005 0.00007 -0.93397 D53 2.20838 0.00000 0.00003 0.00001 0.00004 2.20843 D54 1.12732 -0.00000 -0.00003 0.00010 0.00007 1.12739 D55 -0.97160 -0.00000 -0.00003 0.00010 0.00007 -0.97152 D56 -3.06669 -0.00000 -0.00003 0.00010 0.00007 -3.06662 D57 -1.03926 0.00000 -0.00002 0.00012 0.00009 -1.03917 D58 -3.13818 0.00000 -0.00003 0.00011 0.00009 -3.13809 D59 1.04991 0.00000 -0.00002 0.00012 0.00009 1.05000 D60 -3.11176 0.00000 -0.00003 0.00011 0.00008 -3.11167 D61 1.07252 -0.00000 -0.00003 0.00011 0.00008 1.07260 D62 -1.02258 -0.00000 -0.00003 0.00011 0.00008 -1.02250 D63 1.84923 -0.00000 -0.00001 -0.00018 -0.00019 1.84904 D64 -1.28474 -0.00000 0.00004 -0.00012 -0.00008 -1.28481 D65 -2.27287 -0.00000 -0.00001 -0.00020 -0.00021 -2.27307 D66 0.87635 0.00000 0.00004 -0.00013 -0.00009 0.87626 D67 -0.18215 -0.00000 -0.00000 -0.00020 -0.00020 -0.18235 D68 2.96707 0.00000 0.00004 -0.00013 -0.00009 2.96698 D69 0.00609 0.00000 0.00001 -0.00001 -0.00000 0.00608 D70 3.13950 0.00000 0.00001 -0.00003 -0.00002 3.13948 D71 -3.13631 0.00000 -0.00001 0.00003 0.00002 -3.13629 D72 -0.00290 0.00000 -0.00000 0.00001 0.00000 -0.00289 D73 -3.14140 -0.00000 -0.00001 0.00003 0.00002 -3.14139 D74 0.00691 -0.00000 -0.00001 0.00002 0.00001 0.00692 D75 0.00097 -0.00000 0.00000 -0.00001 -0.00001 0.00097 D76 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D77 3.13619 -0.00000 0.00001 -0.00002 -0.00002 3.13618 D78 -0.00234 -0.00000 0.00000 -0.00002 -0.00001 -0.00235 D79 0.00267 0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 -0.00000 0.00000 0.00000 -3.13586 D81 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D82 -3.14082 0.00000 0.00000 -0.00001 -0.00000 -3.14082 D83 3.13574 0.00000 -0.00000 0.00001 0.00001 3.13575 D84 -0.00609 0.00000 -0.00000 0.00000 0.00000 -0.00609 D85 0.00393 -0.00001 -0.00008 -0.00010 -0.00017 0.00376 D86 -3.13774 -0.00000 -0.00001 -0.00002 -0.00003 -3.13777 D87 -3.14130 -0.00000 -0.00006 -0.00005 -0.00011 -3.14141 D88 0.00021 0.00000 0.00001 0.00003 0.00004 0.00025 D89 -3.05238 0.00000 0.00013 -0.00005 0.00007 -3.05231 D90 0.08912 0.00000 0.00012 -0.00005 0.00007 0.08919 D91 0.09299 -0.00000 0.00011 -0.00011 0.00000 0.09299 D92 -3.04869 -0.00000 0.00010 -0.00010 0.00000 -3.04869 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D95 -0.00302 -0.00000 -0.00000 -0.00000 -0.00001 -0.00303 D96 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D97 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D98 -0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00127 D99 -0.00159 0.00000 -0.00000 0.00001 0.00001 -0.00159 D100 3.14055 0.00000 -0.00000 0.00001 0.00001 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 -0.00000 0.00001 -0.00001 0.00000 0.00983 D103 0.00297 0.00000 0.00001 -0.00001 0.00000 0.00298 D104 -3.13167 0.00000 0.00002 -0.00002 0.00000 -3.13167 D105 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D107 -0.00208 -0.00000 -0.00001 0.00001 0.00000 -0.00208 D108 3.14148 0.00000 -0.00001 0.00001 0.00000 3.14148 D109 -0.00198 -0.00000 -0.00001 0.00000 -0.00000 -0.00198 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13276 -0.00000 -0.00001 0.00001 -0.00001 3.13275 D112 -0.00530 0.00000 -0.00001 0.00000 -0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00001 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13981 -0.00000 0.00000 -0.00001 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 -3.13992 0.00000 0.00001 0.00000 0.00001 -3.13991 D119 3.13814 -0.00000 -0.00001 0.00001 0.00000 3.13814 D120 -0.00184 0.00000 -0.00000 0.00001 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00001 0.00000 -0.00001 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00001 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00001 -0.00160 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000669 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-9.844295D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741457 -1.575775 2.602794 2 9 0 -3.555532 -0.939073 1.736242 3 9 0 -6.925981 -0.953970 -1.501493 4 8 0 -0.782171 0.310030 -1.217573 5 7 0 -2.177602 1.986160 0.806178 6 7 0 1.561655 -1.046275 0.238713 7 7 0 -1.968602 2.726134 -0.303501 8 7 0 -3.789462 3.459598 0.800013 9 7 0 8.652711 0.785663 -1.743760 10 6 0 -1.501956 -0.187094 -0.117460 11 6 0 -0.865065 -1.549637 0.272159 12 6 0 -1.371957 0.812321 1.051504 13 6 0 -2.968236 -0.396606 -0.486230 14 6 0 -0.773413 -2.477044 -0.936263 15 6 0 0.490020 -1.368897 0.889317 16 6 0 -3.929129 -0.765075 0.447829 17 6 0 -3.408089 -0.224716 -1.795831 18 6 0 2.653976 -0.937644 1.067531 19 6 0 -5.261143 -0.958688 0.142341 20 6 0 -4.735906 -0.409106 -2.155756 21 6 0 -3.272331 2.426884 1.439698 22 6 0 2.394054 -1.187903 2.387583 23 6 0 -5.639515 -0.773144 -1.175282 24 6 0 3.949881 -0.572955 0.485819 25 6 0 -2.960220 3.596888 -0.258770 26 6 0 5.119871 -0.547895 1.251963 27 6 0 4.023238 -0.240652 -0.870638 28 6 0 6.329588 -0.198149 0.684542 29 6 0 5.228497 0.109813 -1.449132 30 6 0 6.390500 0.133490 -0.672986 31 6 0 7.638583 0.493460 -1.263927 32 1 0 -1.521616 -1.989194 1.023980 33 1 0 -0.327836 1.109686 1.131661 34 1 0 -1.694872 0.379482 1.993278 35 1 0 -0.095477 -2.053891 -1.672985 36 1 0 -1.753225 -2.610225 -1.391852 37 1 0 -0.396319 -3.451929 -0.632614 38 1 0 -1.016375 1.248692 -1.307312 39 1 0 -2.679235 0.054516 -2.541798 40 1 0 -5.972522 -1.239730 0.903193 41 1 0 -5.070487 -0.274893 -3.173372 42 1 0 -3.641310 1.975605 2.345478 43 1 0 3.068409 -1.165873 3.226079 44 1 0 -3.080666 4.355198 -1.013995 45 1 0 5.090421 -0.809556 2.300180 46 1 0 3.118756 -0.260840 -1.459939 47 1 0 7.229005 -0.182583 1.282696 48 1 0 5.277228 0.366204 -2.497521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429494 0.000000 3 F 8.719026 4.673658 0.000000 4 O 4.524701 4.239907 6.278909 0.000000 5 N 4.943290 3.364625 6.042914 2.975266 0.000000 6 N 2.557728 5.332887 8.664687 3.074713 4.847651 7 N 5.856398 4.484712 6.289193 2.842658 1.350048 8 N 7.009581 4.503283 5.883388 4.799399 2.183839 9 N 9.330427 12.811180 15.677393 9.461507 11.191026 10 C 3.789607 2.866855 5.650105 1.405515 2.456142 11 C 2.830805 3.123289 6.343134 2.384227 3.809172 12 C 3.546269 2.881709 6.362763 2.397677 1.444696 13 C 4.969339 2.361899 4.123731 2.411033 2.823649 14 C 3.953738 4.153049 6.363437 2.801249 4.992798 15 C 1.744140 4.155540 7.802897 2.979304 4.287135 16 C 5.207253 1.352723 3.580036 3.719242 3.281091 17 C 6.196128 3.606603 3.604721 2.741492 3.629397 18 C 2.534161 6.245411 9.918453 4.311091 5.653413 19 C 6.516582 2.334527 2.339636 4.849763 4.315210 20 C 7.348906 4.101438 2.349758 4.126665 4.588602 21 C 5.786585 3.390842 5.781862 4.212251 1.339409 22 C 1.711093 5.990304 10.101618 5.032829 5.785807 23 C 7.458880 3.584340 1.339442 4.976831 4.850236 24 C 3.972558 7.617665 11.062502 5.106224 6.648138 25 C 6.974769 4.990933 6.162948 4.057910 2.083518 26 C 4.695934 8.697710 12.363210 6.455134 7.737782 27 C 4.961589 8.044959 10.990550 4.849285 6.798589 28 C 6.066692 9.968482 13.455858 7.379255 8.783979 29 C 6.276371 9.402442 12.201053 6.018458 7.966015 30 C 6.750112 10.289719 13.386473 7.195482 8.890033 31 C 8.173347 11.677387 14.638237 8.422879 10.142533 32 H 2.790174 2.397266 6.054491 3.295113 4.034996 33 H 3.243351 3.870524 7.397816 2.522850 2.072626 34 H 3.182804 2.294931 6.430864 3.338775 2.055152 35 H 4.383075 4.983737 6.920623 2.503413 5.177211 36 H 4.821901 3.978195 5.432551 3.082403 5.112552 37 H 3.909265 4.680443 7.044944 3.826669 5.900500 38 H 5.133860 4.527345 6.309744 0.971592 2.521734 39 H 6.389509 4.478476 4.487106 2.327598 3.897670 40 H 6.933908 2.574142 2.602548 5.817142 4.981686 41 H 8.296691 5.180784 2.588278 4.749413 5.414605 42 H 5.646872 2.978905 5.845567 4.862525 2.124147 43 H 2.443606 6.793206 11.058149 6.062285 6.581175 44 H 7.928823 5.984865 6.573535 4.657027 3.121040 45 H 4.426302 8.665293 12.604264 6.936526 7.929201 46 H 4.887372 7.431129 10.068708 3.949920 6.183502 47 H 6.765495 10.820546 14.446812 8.406722 9.665132 48 H 7.096317 9.881606 12.314757 6.193363 8.313433 6 7 8 9 10 6 N 0.000000 7 N 5.194977 0.000000 8 N 7.018006 2.251943 0.000000 9 N 7.587442 10.892753 12.977997 0.000000 10 C 3.201681 2.956225 4.401454 10.329975 0.000000 11 C 2.478601 4.453246 5.824360 10.005280 1.553692 12 C 3.566663 2.419650 3.593836 10.407122 1.543439 13 C 4.633306 3.283925 4.147185 11.748428 1.526389 14 C 2.979968 5.376052 6.881492 10.007454 2.538717 15 C 1.294516 4.923100 6.452620 8.843345 2.525515 16 C 5.501955 4.073905 4.241627 12.865091 2.558277 17 C 5.432558 3.606479 4.523055 12.103160 2.540017 18 C 1.375465 6.055678 7.805460 6.845288 4.386263 19 C 6.824041 4.961605 4.703151 14.149045 3.846342 20 C 6.767476 4.573680 4.959758 13.448133 3.829147 21 C 6.072283 2.197272 1.320272 12.451291 3.520206 22 C 2.308806 6.449372 7.896551 7.754595 4.738750 23 C 7.343762 5.145926 5.024002 14.388217 4.310666 24 C 2.447186 6.821690 8.732561 5.378985 5.498669 25 C 6.500293 1.320424 1.351856 12.040280 4.057711 26 C 3.733090 7.961482 9.779595 4.820134 6.771565 27 C 2.817637 6.710112 8.804613 4.821586 5.576550 28 C 4.863257 8.853678 10.760466 3.501633 7.872510 29 C 4.198939 7.743116 9.879438 3.502688 6.867350 30 C 5.053790 8.759732 10.810382 2.586404 7.918475 31 C 6.446531 9.909856 11.985743 1.159344 9.237261 32 H 3.318478 4.918975 5.906151 10.903080 2.133269 33 H 3.002616 2.713799 4.197015 9.435214 2.149534 34 H 3.964373 3.294981 3.911305 11.009220 2.193955 35 H 2.723227 5.313448 7.082359 9.197764 2.807628 36 H 4.011622 5.450470 6.767074 10.951685 2.749323 37 H 3.221807 6.383483 7.831669 10.053695 3.485250 38 H 3.781971 2.024156 4.125401 9.690001 1.926919 39 H 5.189233 3.557038 4.898458 11.383517 2.705879 40 H 7.565895 5.763294 5.182671 15.000200 4.704863 41 H 7.498177 5.183050 5.601360 13.838162 4.699012 42 H 6.375034 3.221543 2.147707 13.010795 3.914098 43 H 3.347979 7.278539 8.620393 7.726074 5.746781 44 H 7.231620 2.096505 2.143622 12.286020 4.891678 45 H 4.093638 8.313246 9.966368 5.620328 7.049246 46 H 2.434521 6.011703 8.165324 5.639183 4.812345 47 H 5.827069 9.776126 11.614865 3.481935 8.842519 48 H 4.825719 7.930010 10.131520 3.483962 7.206120 11 12 13 14 15 11 C 0.000000 12 C 2.538339 0.000000 13 C 2.515544 2.524725 0.000000 14 C 1.526030 3.889652 3.057450 0.000000 15 C 1.499936 2.872450 3.846688 2.481329 0.000000 16 C 3.167789 3.064593 1.389802 3.847738 4.482007 17 C 3.535388 3.650835 1.392147 3.571184 4.869745 18 C 3.659345 4.389849 5.858000 4.258161 2.213695 19 C 4.437519 4.369075 2.443043 4.858859 5.813959 20 C 4.709457 4.805679 2.431487 4.633020 6.124048 21 C 4.792786 2.523674 3.431292 5.994855 5.372723 22 C 3.902273 4.468651 6.135072 4.768929 2.429590 23 C 5.049099 5.067971 2.784296 5.161333 6.495282 24 C 4.917649 5.528196 6.988299 5.287474 3.573090 25 C 5.581961 3.463122 3.999974 6.491053 6.154777 26 C 6.146786 6.635827 8.274158 6.575770 4.716045 27 C 5.187961 5.823359 7.003770 5.292789 4.105363 28 C 7.332095 7.776214 9.373347 7.633675 5.959290 29 C 6.545847 7.093144 8.268620 6.555745 5.487084 30 C 7.507959 7.980628 9.375597 7.629277 6.285986 31 C 8.879518 9.308744 10.672471 8.927090 7.694594 32 H 1.090643 2.805644 2.628646 2.154148 2.109403 33 H 2.845938 1.088596 3.443573 4.164070 2.621258 34 H 2.715204 1.085616 2.893394 4.194167 3.008207 35 H 2.151773 4.155408 3.522461 1.086930 2.716140 36 H 2.163933 4.222461 2.682632 1.088729 3.431731 37 H 2.158020 4.687424 3.996397 1.088487 2.727800 38 H 3.216873 2.425051 2.681594 3.752042 3.734458 39 H 3.712530 3.898085 2.124240 3.552281 4.882912 40 H 5.155614 5.039653 3.415711 5.652015 6.463847 41 H 5.584104 5.719329 3.413942 5.321557 6.972913 42 H 4.943027 2.859644 3.754861 6.230629 5.511260 43 H 4.934079 5.325305 7.128400 5.814108 3.485652 44 H 6.436626 4.442741 4.782344 7.211726 7.009825 45 H 6.334699 6.778791 8.536777 6.902147 4.844284 46 H 4.531224 5.255998 6.165875 4.509410 3.695544 47 H 8.270672 8.661399 10.351746 8.615511 6.853905 48 H 7.004952 7.550249 8.521435 6.865264 6.115440 16 17 18 19 20 16 C 0.000000 17 C 2.365900 0.000000 18 C 6.614460 6.742087 0.000000 19 C 1.380243 2.780115 7.969036 0.000000 20 C 2.748864 1.388036 8.079559 2.420571 0.000000 21 C 3.406433 4.185458 6.824930 4.135288 4.807513 22 C 6.627524 7.217586 1.368476 7.980959 8.490276 23 C 2.357960 2.380151 8.592978 1.383373 1.382159 24 C 7.881443 7.711479 1.466546 9.225494 9.080069 25 C 4.523802 4.143404 7.337592 5.119416 4.774893 26 C 9.087255 9.061986 2.503310 10.448228 10.429197 27 C 8.077964 7.488715 2.473292 9.367040 8.854519 28 C 10.277097 10.048647 3.768774 11.628304 11.426152 29 C 9.392870 8.650013 3.749522 10.663350 10.002895 30 C 10.419136 9.869217 4.258913 11.731087 11.237879 31 C 11.761206 11.082763 5.685953 13.057153 12.439371 32 H 2.761618 3.824068 4.306184 3.977850 4.789473 33 H 4.117240 4.454076 3.617579 5.440078 5.704815 34 H 2.947936 4.202085 4.637274 4.234969 5.204252 35 H 4.566814 3.786076 4.039298 5.583815 4.946915 36 H 3.394638 2.931284 5.316908 4.169750 3.784819 37 H 4.568073 4.564946 4.303071 5.521170 5.514594 38 H 3.952204 2.851294 4.887885 4.999208 4.159695 39 H 3.342429 1.079659 6.515733 3.859720 2.143331 40 H 2.146650 3.858925 8.633349 1.078860 3.402399 41 H 3.828324 2.159560 8.836957 3.390852 1.079583 42 H 3.345929 4.695343 7.053424 4.010954 5.210191 43 H 7.539553 8.249266 2.209790 8.884470 9.510214 44 H 5.392032 4.657691 8.076698 5.859093 5.171270 45 H 9.207902 9.452196 2.733513 10.575131 10.796871 46 H 7.318915 6.535582 2.657478 8.560199 7.886815 47 H 11.204475 11.073702 4.641908 12.566088 12.451239 48 H 9.732003 8.733629 4.614225 10.944473 10.048919 21 22 23 24 25 21 C 0.000000 22 C 6.787717 0.000000 23 C 4.762548 8.797970 0.000000 24 C 7.878405 2.532876 9.734262 0.000000 25 C 2.085933 7.652821 5.207283 8.105029 0.000000 26 C 8.905819 3.021477 11.032074 1.398743 9.205944 27 C 8.104241 3.763977 9.682208 1.398493 7.991857 28 C 9.982881 4.400953 12.126376 2.417225 10.079319 29 C 9.272445 4.943532 10.907259 2.417657 8.979517 30 C 10.153492 5.204300 12.074583 2.792582 9.980113 31 C 11.405953 6.607994 13.338667 4.219641 11.089464 32 H 4.768602 4.223027 4.824171 5.677378 5.909259 33 H 3.240362 3.776896 6.089415 4.641902 3.879293 34 H 2.643233 4.396759 5.189271 5.919696 4.126079 35 H 6.313363 4.841065 5.711776 4.818561 6.491384 36 H 5.974766 5.788528 4.304071 6.340468 6.424093 37 H 6.864864 4.693995 5.912824 5.331870 7.509938 38 H 3.744801 5.587510 5.047641 5.585464 3.223662 39 H 4.672495 7.181969 3.363874 7.314737 4.223692 40 H 4.585076 8.497393 2.156074 9.953535 5.815238 41 H 5.640334 9.352923 2.136448 9.738868 5.285718 42 H 1.077142 6.814336 4.893281 8.220685 3.142380 43 H 7.503602 1.076250 9.764946 2.938973 8.436375 44 H 3.126618 8.501133 5.733551 8.715774 1.076989 45 H 9.008362 2.724184 11.278816 2.156088 9.527738 46 H 7.515168 4.023439 8.777858 2.138729 7.299234 47 H 10.821831 5.060454 13.114467 3.397067 10.976376 48 H 9.635510 5.881512 11.055393 3.397674 9.127150 26 27 28 29 30 26 C 0.000000 27 C 2.408825 0.000000 28 C 1.381196 2.782021 0.000000 29 C 2.782138 1.382075 2.420703 0.000000 30 C 2.405039 2.404783 1.398776 1.397575 0.000000 31 C 3.709182 3.710029 2.447104 2.447448 1.427060 32 H 6.799902 6.114930 8.060054 7.489067 8.365827 33 H 5.695574 4.976390 6.799385 6.207501 7.024653 34 H 6.917391 6.425213 8.150976 7.736662 8.517201 35 H 6.166296 4.571149 7.091063 5.751210 6.917552 36 H 7.647380 6.265306 8.686851 7.493085 8.623514 37 H 6.512557 5.468221 7.586818 6.707553 7.675792 38 H 6.887026 5.273189 7.747516 6.349455 7.517170 39 H 8.693767 6.913975 9.572461 7.983057 9.260605 40 H 11.119418 10.200972 12.348061 11.524648 12.538516 41 H 11.113123 9.380809 12.035409 10.449405 11.737671 42 H 9.182708 8.602353 10.339377 9.826175 10.636810 43 H 2.913336 4.307066 4.246314 5.305746 5.284632 44 H 9.819557 8.462141 10.591075 9.341029 10.375070 45 H 1.080783 3.393614 2.125945 3.862854 3.379239 46 H 3.382495 1.079709 3.861628 2.142080 3.388082 47 H 2.140758 3.862275 1.080270 3.398590 2.151205 48 H 3.862508 2.141849 3.398746 1.080385 2.149991 31 32 33 34 35 31 C 0.000000 32 H 9.762547 0.000000 33 H 8.341607 3.322614 0.000000 34 H 9.886140 2.565187 1.773237 0.000000 35 H 8.153036 3.051504 4.234177 4.681972 0.000000 36 H 9.892182 2.505108 4.715675 4.516731 1.771065 37 H 8.973533 2.479957 4.891389 4.822993 1.768443 38 H 8.687954 4.021703 2.538109 3.479911 3.448018 39 H 10.405912 4.269848 4.487401 4.652042 3.446161 40 H 13.891095 4.515180 6.118368 4.701959 6.468324 41 H 12.874657 5.757696 6.553098 6.206227 5.492424 42 H 11.935683 4.686053 3.633494 2.541707 6.705059 43 H 6.618158 5.157076 4.593390 5.157205 5.899117 44 H 11.396393 6.843630 4.766052 5.174015 7.100848 45 H 4.570978 6.836612 5.865700 6.895520 6.650409 46 H 4.586526 5.539865 4.524790 5.958669 3.686694 47 H 2.666473 8.938912 7.668026 8.969751 8.117012 48 H 2.667198 8.010814 6.718666 8.293229 5.950015 36 37 38 39 40 36 H 0.000000 37 H 1.768079 0.000000 38 H 3.929547 4.789105 0.000000 39 H 3.046427 4.599114 2.390632 0.000000 40 H 4.994793 6.192460 5.970089 4.938499 0.000000 41 H 4.430780 6.196519 4.715857 2.495091 4.285202 42 H 6.209858 6.989787 4.556485 5.338693 4.225294 43 H 6.830783 5.667442 6.562562 8.233661 9.334864 44 H 7.100844 8.264526 3.741351 4.581615 6.583438 45 H 7.981791 6.759270 7.385346 9.195593 11.159091 46 H 5.409292 4.819053 4.404689 5.906485 9.444255 47 H 9.681276 8.514847 8.760307 10.623380 13.249223 48 H 7.714201 7.088382 6.465665 7.962689 11.861735 41 42 43 44 45 41 H 0.000000 42 H 6.129028 0.000000 43 H 10.391748 7.460876 0.000000 44 H 5.482703 4.154857 9.288249 0.000000 45 H 11.553773 9.165277 2.252283 10.218860 0.000000 46 H 8.366585 8.073498 4.772879 7.742060 4.281010 47 H 13.082147 11.133330 4.696185 11.495893 2.449880 48 H 10.389561 10.275463 6.323427 9.379089 4.943202 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.475634 4.289597 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896656 0.0622129 0.0604058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2927825509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2529587423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000002 0.000024 0.000001 Rot= 1.000000 0.000010 -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 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 0.000004718 -0.000007762 0.000004403 2 9 -0.000000250 -0.000004454 0.000000143 3 9 0.000003677 -0.000000093 0.000000413 4 8 -0.000005038 0.000002163 0.000004377 5 7 0.000008223 -0.000007081 0.000002179 6 7 -0.000001924 -0.000003144 -0.000005074 7 7 -0.000001820 -0.000004562 0.000006241 8 7 -0.000007862 -0.000004256 0.000004149 9 7 0.000003976 0.000004271 0.000000138 10 6 0.000002924 0.000005939 -0.000002927 11 6 0.000000102 -0.000004088 -0.000000483 12 6 -0.000004616 -0.000000897 -0.000001144 13 6 0.000000114 -0.000000213 0.000006638 14 6 0.000001253 0.000001893 -0.000003997 15 6 -0.000000554 0.000003022 -0.000005046 16 6 -0.000001311 -0.000002031 -0.000004463 17 6 -0.000002868 0.000000882 -0.000003628 18 6 0.000002121 -0.000003110 -0.000000551 19 6 0.000004552 -0.000001722 0.000001323 20 6 0.000002617 0.000002460 -0.000000126 21 6 -0.000004262 0.000003739 0.000003856 22 6 -0.000002129 0.000001857 -0.000003972 23 6 -0.000006204 -0.000001159 -0.000002503 24 6 -0.000000271 0.000001121 0.000000840 25 6 0.000001995 0.000002513 0.000005640 26 6 -0.000001389 -0.000001149 0.000001381 27 6 0.000001083 0.000002934 -0.000000860 28 6 0.000003789 0.000001759 -0.000000552 29 6 -0.000002079 0.000004307 -0.000003422 30 6 0.000001549 0.000001438 0.000002028 31 6 -0.000007490 0.000006873 0.000001532 32 1 0.000000341 -0.000002086 -0.000003521 33 1 -0.000002020 -0.000000618 0.000001376 34 1 0.000003167 -0.000003756 0.000000719 35 1 0.000001535 0.000001874 -0.000003304 36 1 0.000002022 0.000001802 -0.000002516 37 1 0.000001248 0.000000841 -0.000004442 38 1 0.000000858 0.000000114 0.000001781 39 1 -0.000000125 0.000002967 0.000000313 40 1 -0.000000615 -0.000003368 -0.000001730 41 1 0.000000552 0.000002574 -0.000000555 42 1 0.000001942 -0.000005992 0.000002264 43 1 0.000000023 -0.000003680 -0.000001072 44 1 -0.000001655 0.000000212 0.000006552 45 1 0.000000421 -0.000001136 -0.000002327 46 1 0.000000597 0.000003267 -0.000000516 47 1 -0.000000602 0.000000505 -0.000000468 48 1 -0.000000316 0.000005028 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008223 RMS 0.000003188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005702 RMS 0.000001452 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= -7.34D-09 DEPred=-9.84D-09 R= 7.45D-01 Trust test= 7.45D-01 RLast= 9.08D-04 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00242 0.00399 0.00554 0.00696 Eigenvalues --- 0.00865 0.01069 0.01322 0.01378 0.01573 Eigenvalues --- 0.01786 0.01850 0.01902 0.02107 0.02117 Eigenvalues --- 0.02179 0.02187 0.02200 0.02220 0.02225 Eigenvalues --- 0.02228 0.02242 0.02255 0.02259 0.02281 Eigenvalues --- 0.02286 0.02297 0.02314 0.02319 0.02331 Eigenvalues --- 0.02410 0.02505 0.02534 0.02764 0.03020 Eigenvalues --- 0.03990 0.04738 0.05000 0.05249 0.05561 Eigenvalues --- 0.05678 0.05756 0.05947 0.06029 0.06205 Eigenvalues --- 0.07026 0.08236 0.08757 0.09234 0.12630 Eigenvalues --- 0.15353 0.15683 0.15972 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16045 0.16049 0.16139 0.16790 0.16957 Eigenvalues --- 0.18136 0.18857 0.19791 0.22023 0.22360 Eigenvalues --- 0.22853 0.23240 0.23338 0.23766 0.24096 Eigenvalues --- 0.24305 0.24660 0.24761 0.24927 0.25035 Eigenvalues --- 0.25040 0.25343 0.25792 0.26581 0.27427 Eigenvalues --- 0.27964 0.28895 0.29602 0.30052 0.30609 Eigenvalues --- 0.32063 0.32778 0.33366 0.34698 0.34941 Eigenvalues --- 0.34978 0.35031 0.35221 0.35432 0.35874 Eigenvalues --- 0.35920 0.35934 0.36001 0.36019 0.36053 Eigenvalues --- 0.36151 0.36237 0.36373 0.36488 0.36501 Eigenvalues --- 0.36780 0.41422 0.42129 0.42374 0.42897 Eigenvalues --- 0.43523 0.44755 0.45830 0.46294 0.46696 Eigenvalues --- 0.47098 0.47303 0.47796 0.48105 0.48304 Eigenvalues --- 0.48720 0.49037 0.49495 0.49829 0.52913 Eigenvalues --- 0.53500 0.53746 0.55822 0.57057 0.61263 Eigenvalues --- 0.64936 0.65937 1.29002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.94364678D-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: 0.99538 -0.05239 0.05700 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009284 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 3.29595 0.00001 0.00001 0.00001 0.00002 3.29597 R2 3.23350 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53118 -0.00000 0.00000 -0.00001 -0.00001 2.53117 R5 2.65604 -0.00000 -0.00000 -0.00001 -0.00001 2.65603 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73008 -0.00000 0.00000 -0.00001 -0.00001 2.73007 R9 2.53112 0.00000 -0.00000 0.00001 0.00001 2.53112 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59925 0.00000 0.00000 -0.00000 0.00000 2.59925 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R15 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 R16 2.93605 0.00000 0.00000 0.00001 0.00002 2.93607 R17 2.91668 -0.00000 -0.00000 -0.00001 -0.00001 2.91667 R18 2.88446 0.00000 -0.00000 0.00001 0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83447 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06102 -0.00000 -0.00000 0.00000 -0.00000 2.06102 R22 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63078 0.00000 0.00000 0.00000 0.00001 2.63078 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00001 -0.00000 2.60828 R30 2.62301 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00001 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 -0.00000 0.00001 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64103 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55958 -0.00000 -0.00000 -0.00001 -0.00001 1.55957 A2 1.86560 0.00000 0.00000 0.00001 0.00001 1.86561 A3 2.09277 -0.00000 -0.00000 -0.00001 -0.00001 2.09277 A4 1.91235 -0.00000 -0.00000 -0.00001 -0.00001 1.91234 A5 2.26897 0.00000 0.00001 0.00000 0.00001 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78989 0.00000 0.00000 0.00001 0.00001 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00001 0.00001 1.87187 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92985 A12 1.92134 0.00000 0.00000 0.00001 0.00001 1.92135 A13 1.91133 -0.00000 -0.00000 -0.00000 -0.00001 1.91132 A14 1.93132 0.00000 0.00000 -0.00001 -0.00001 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85411 -0.00000 -0.00000 0.00000 0.00000 1.85411 A18 1.92281 -0.00000 -0.00000 -0.00001 -0.00002 1.92280 A19 1.91462 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88471 0.00000 0.00000 0.00001 0.00001 1.88472 A21 1.92895 -0.00001 -0.00000 -0.00002 -0.00002 1.92893 A22 1.90226 -0.00000 -0.00000 -0.00001 -0.00001 1.90225 A23 1.88114 0.00000 0.00000 0.00002 0.00003 1.88117 A24 1.88960 0.00000 -0.00000 0.00001 0.00001 1.88961 A25 1.95390 0.00000 0.00001 -0.00000 0.00000 1.95390 A26 1.90745 -0.00000 -0.00000 -0.00000 -0.00001 1.90744 A27 2.13907 0.00000 0.00000 0.00001 0.00001 2.13909 A28 2.11044 -0.00000 0.00000 -0.00001 -0.00001 2.11043 A29 2.03367 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00001 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89542 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A38 2.17867 -0.00000 -0.00000 -0.00001 -0.00002 2.17865 A39 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 A41 2.15996 0.00000 0.00000 -0.00000 -0.00000 2.15996 A42 2.12913 0.00000 -0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00001 -0.00001 2.05850 A44 2.09553 -0.00000 -0.00000 0.00000 0.00000 2.09554 A45 1.99981 0.00000 -0.00000 0.00000 0.00000 1.99981 A46 2.07415 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20922 -0.00000 -0.00000 -0.00001 -0.00001 2.20921 A48 2.04424 0.00000 -0.00000 0.00001 0.00001 2.04424 A49 2.11390 0.00000 -0.00000 0.00000 0.00000 2.11390 A50 2.12505 -0.00000 0.00000 -0.00001 -0.00001 2.12504 A51 2.06741 -0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A53 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A54 1.92660 0.00000 0.00000 0.00000 0.00001 1.92661 A55 2.14107 -0.00000 -0.00001 -0.00002 -0.00002 2.14105 A56 2.21550 0.00000 0.00000 0.00001 0.00001 2.21552 A57 1.92433 0.00000 0.00000 0.00000 0.00001 1.92434 A58 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25076 A60 2.06753 -0.00000 0.00000 -0.00000 0.00000 2.06753 A61 2.08369 0.00000 -0.00000 0.00001 0.00001 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00001 -0.00001 2.13196 A63 2.12507 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.07503 0.00000 -0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 -0.00000 -0.00000 -0.00000 2.00448 A67 2.12299 -0.00000 0.00000 -0.00000 0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 -0.00000 0.00000 0.00000 2.07558 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000575 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.652172D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741463 -1.575706 2.602826 2 9 0 -3.555527 -0.939059 1.736282 3 9 0 -6.925977 -0.954036 -1.501445 4 8 0 -0.782201 0.310071 -1.217574 5 7 0 -2.177626 1.986173 0.806158 6 7 0 1.561665 -1.046302 0.238715 7 7 0 -1.968643 2.726126 -0.303535 8 7 0 -3.789577 3.459523 0.799904 9 7 0 8.652752 0.785578 -1.743726 10 6 0 -1.501955 -0.187058 -0.117449 11 6 0 -0.865054 -1.549608 0.272163 12 6 0 -1.371952 0.812365 1.051500 13 6 0 -2.968242 -0.396584 -0.486193 14 6 0 -0.773356 -2.476988 -0.936277 15 6 0 0.490024 -1.368864 0.889334 16 6 0 -3.929126 -0.765067 0.447866 17 6 0 -3.408105 -0.224710 -1.795798 18 6 0 2.653985 -0.937645 1.067532 19 6 0 -5.261136 -0.958705 0.142381 20 6 0 -4.735917 -0.409126 -2.155720 21 6 0 -3.272394 2.426866 1.439640 22 6 0 2.394055 -1.187827 2.387595 23 6 0 -5.639520 -0.773177 -1.175243 24 6 0 3.949894 -0.572975 0.485819 25 6 0 -2.960299 3.596841 -0.258851 26 6 0 5.119907 -0.548072 1.251933 27 6 0 4.023230 -0.240534 -0.870608 28 6 0 6.329628 -0.198329 0.684516 29 6 0 5.228490 0.109926 -1.449098 30 6 0 6.390515 0.133457 -0.672977 31 6 0 7.638601 0.493420 -1.263910 32 1 0 -1.521614 -1.989188 1.023960 33 1 0 -0.327841 1.109769 1.131627 34 1 0 -1.694820 0.379523 1.993288 35 1 0 -0.095375 -2.053831 -1.672957 36 1 0 -1.753147 -2.610144 -1.391914 37 1 0 -0.396290 -3.451883 -0.632629 38 1 0 -1.016398 1.248734 -1.307307 39 1 0 -2.679256 0.054534 -2.541765 40 1 0 -5.972512 -1.239757 0.903232 41 1 0 -5.070497 -0.274928 -3.173338 42 1 0 -3.641367 1.975574 2.345414 43 1 0 3.068408 -1.165751 3.226092 44 1 0 -3.080765 4.355121 -1.014101 45 1 0 5.090469 -0.809860 2.300118 46 1 0 3.118730 -0.260611 -1.459884 47 1 0 7.229064 -0.182884 1.282645 48 1 0 5.277210 0.366426 -2.497461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429486 0.000000 3 F 8.719012 4.673653 0.000000 4 O 4.524728 4.239921 6.278896 0.000000 5 N 4.943286 3.364628 6.042905 2.975235 0.000000 6 N 2.557738 5.332905 8.664684 3.074774 4.847700 7 N 5.856396 4.484711 6.289177 2.842611 1.350045 8 N 7.009592 4.503232 5.883257 4.799331 2.183846 9 N 9.330416 12.811202 15.677428 9.461569 11.191086 10 C 3.789613 2.866877 5.650108 1.405510 2.456118 11 C 2.830824 3.123310 6.343122 2.384237 3.809166 12 C 3.546268 2.881738 6.362775 2.397667 1.444690 13 C 4.969334 2.361901 4.123731 2.411028 2.823611 14 C 3.953762 4.153104 6.363454 2.801232 4.992780 15 C 1.744150 4.155543 7.802883 2.979336 4.287137 16 C 5.207244 1.352725 3.580034 3.719241 3.281075 17 C 6.196127 3.606607 3.604718 2.741478 3.629360 18 C 2.534164 6.245420 9.918447 4.311135 5.653449 19 C 6.516569 2.334525 2.339634 4.849755 4.315199 20 C 7.348902 4.101442 2.349759 4.126648 4.588576 21 C 5.786592 3.390813 5.781795 4.212205 1.339413 22 C 1.711092 5.990295 10.101599 5.032847 5.785801 23 C 7.458874 3.584343 1.339437 4.976822 4.850224 24 C 3.972558 7.617679 11.062505 5.106275 6.648185 25 C 6.974775 4.990915 6.162883 4.057847 2.083524 26 C 4.695925 8.697736 12.363221 6.455211 7.737900 27 C 4.961594 8.044960 10.990550 4.849301 6.798558 28 C 6.066684 9.968509 13.455875 7.379331 8.784088 29 C 6.276373 9.402446 12.201059 6.018478 7.965993 30 C 6.750104 10.289732 13.386485 7.195529 8.890075 31 C 8.173337 11.677399 14.638254 8.422925 10.142574 32 H 2.790216 2.397285 6.054449 3.295118 4.035007 33 H 3.243395 3.870564 7.397822 2.522837 2.072612 34 H 3.182756 2.294982 6.430906 3.338763 2.055165 35 H 4.383061 4.983802 6.920700 2.503424 5.177201 36 H 4.821938 3.978280 5.432574 3.082335 5.112518 37 H 3.909308 4.680470 7.044920 3.826668 5.900485 38 H 5.133875 4.527366 6.309755 0.971590 2.521706 39 H 6.389509 4.478478 4.487106 2.327573 3.897621 40 H 6.933898 2.574142 2.602539 5.817140 4.981687 41 H 8.296685 5.180789 2.588285 4.749391 5.414580 42 H 5.646862 2.978841 5.845477 4.862470 2.124137 43 H 2.443603 6.793191 11.058127 6.062294 6.581153 44 H 7.928827 5.984843 6.573455 4.656955 3.121044 45 H 4.426286 8.665325 12.604271 6.936617 7.929371 46 H 4.887381 7.431116 10.068700 3.949894 6.183395 47 H 6.765485 10.820582 14.446834 8.406811 9.665281 48 H 7.096323 9.881605 12.314765 6.193363 8.313366 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018062 2.251943 0.000000 9 N 7.587448 10.892838 12.978119 0.000000 10 C 3.201707 2.956192 4.401398 10.329999 0.000000 11 C 2.478588 4.453229 5.824323 10.005275 1.553701 12 C 3.566704 2.419637 3.593836 10.407146 1.543435 13 C 4.633324 3.283882 4.147071 11.748464 1.526391 14 C 2.979898 5.376009 6.881429 10.007388 2.538723 15 C 1.294514 4.923101 6.452619 8.843345 2.525521 16 C 5.501966 4.073884 4.241528 12.865117 2.558288 17 C 5.432575 3.606429 4.522915 12.103208 2.540015 18 C 1.375466 6.055719 7.805524 6.845281 4.386274 19 C 6.824043 4.961585 4.703037 14.149070 3.846347 20 C 6.767485 4.573642 4.959608 13.448178 3.829147 21 C 6.072335 2.197266 1.320272 12.451375 3.520168 22 C 2.308807 6.449369 7.896578 7.754574 4.738743 23 C 7.343769 5.145905 5.023867 14.388256 4.310673 24 C 2.447190 6.821748 8.732646 5.378978 5.498684 25 C 6.500347 1.320425 1.351858 12.040391 4.057666 26 C 3.733085 7.961620 9.779777 4.820123 6.771602 27 C 2.817651 6.710082 8.804600 4.821588 5.576539 28 C 4.863256 8.853812 10.760646 3.501619 7.872545 29 C 4.198950 7.743097 9.879441 3.502696 6.867342 30 C 5.053791 8.759792 10.810475 2.586403 7.918487 31 C 6.446532 9.909916 11.985839 1.159345 9.237272 32 H 3.318472 4.918970 5.906124 10.903079 2.133278 33 H 3.002694 2.713767 4.197023 9.435242 2.149534 34 H 3.964367 3.294984 3.911339 11.009196 2.193952 35 H 2.723121 5.313421 7.082319 9.197661 2.807653 36 H 4.011550 5.450394 6.766976 10.951595 2.749310 37 H 3.221746 6.383447 7.831608 10.053645 3.485253 38 H 3.782034 2.024109 4.125342 9.690069 1.926921 39 H 5.189251 3.556972 4.898317 11.383571 2.705866 40 H 7.565900 5.763287 5.182578 15.000224 4.704874 41 H 7.498180 5.183010 5.601208 13.838209 4.699007 42 H 6.375066 3.221531 2.147713 13.010861 3.914046 43 H 3.347979 7.278521 8.620412 7.726038 5.746767 44 H 7.231672 2.096507 2.143625 12.286147 4.891627 45 H 4.093622 8.313440 9.966619 5.620316 7.049296 46 H 2.434543 6.011582 8.165216 5.639191 4.812305 47 H 5.827065 9.776304 11.615103 3.481914 8.842566 48 H 4.825736 7.929936 10.131460 3.483976 7.206100 11 12 13 14 15 11 C 0.000000 12 C 2.538352 0.000000 13 C 2.515546 2.524718 0.000000 14 C 1.526030 3.889655 3.057479 0.000000 15 C 1.499934 2.872457 3.846688 2.481315 0.000000 16 C 3.167794 3.064606 1.389801 3.847780 4.482003 17 C 3.535382 3.650828 1.392151 3.571194 4.869746 18 C 3.659337 4.389870 5.858007 4.258110 2.213692 19 C 4.437516 4.369089 2.443040 4.858894 5.813949 20 C 4.709447 4.805680 2.431491 4.633031 6.124043 21 C 4.792770 2.523677 3.431212 5.994827 5.372727 22 C 3.902272 4.468639 6.135060 4.768916 2.429588 23 C 5.049095 5.067984 2.784302 5.161358 6.495277 24 C 4.917640 5.528220 6.988314 5.287411 3.573090 25 C 5.581933 3.463116 3.999899 6.490995 6.154777 26 C 6.146769 6.635902 8.274188 6.575677 4.716036 27 C 5.187959 5.823323 7.003771 5.292757 4.105371 28 C 7.332082 7.776279 9.373380 7.633586 5.959285 29 C 6.545844 7.093113 8.268625 6.555705 5.487090 30 C 7.507948 7.980642 9.375616 7.629207 6.285983 31 C 8.879506 9.308755 10.672491 8.927020 7.694590 32 H 1.090643 2.805683 2.628628 2.154152 2.109411 33 H 2.845973 1.088594 3.443568 4.164077 2.621303 34 H 2.715204 1.085615 2.893402 4.194175 3.008175 35 H 2.151776 4.155406 3.522533 1.086931 2.716102 36 H 2.163931 4.222458 2.682655 1.088727 3.431717 37 H 2.158017 4.687432 3.996403 1.088487 2.727800 38 H 3.216885 2.425038 2.681603 3.752030 3.734482 39 H 3.712519 3.898064 2.124240 3.552274 4.882913 40 H 5.155617 5.039677 3.415711 5.652057 6.463840 41 H 5.584089 5.719327 3.413945 5.321553 6.972904 42 H 4.942995 2.859635 3.754761 6.230593 5.511245 43 H 4.934082 5.325278 7.128382 5.814105 3.485650 44 H 6.436589 4.442732 4.782264 7.211650 7.009822 45 H 6.334673 6.778905 8.536812 6.902030 4.844264 46 H 4.531229 5.255907 6.165858 4.509416 3.695558 47 H 8.270656 8.661491 10.351788 8.615408 6.853897 48 H 7.004956 7.550188 8.521435 6.865249 6.115453 16 17 18 19 20 16 C 0.000000 17 C 2.365899 0.000000 18 C 6.614463 6.742096 0.000000 19 C 1.380241 2.780110 7.969033 0.000000 20 C 2.748866 1.388034 8.079562 2.420570 0.000000 21 C 3.406369 4.185371 6.824981 4.135223 4.807428 22 C 6.627511 7.217578 1.368474 7.980942 8.490264 23 C 2.357964 2.380151 8.592980 1.383376 1.382160 24 C 7.881453 7.711499 1.466545 9.225498 9.080082 25 C 4.523750 4.143306 7.337645 5.119359 4.774799 26 C 9.087277 9.062020 2.503306 10.448242 10.429221 27 C 8.077963 7.488722 2.473294 9.367036 8.854524 28 C 10.277122 10.048686 3.768771 11.628322 11.426182 29 C 9.392871 8.650026 3.749521 10.663350 10.002907 30 C 10.419148 9.869243 4.258907 11.731095 11.237901 31 C 11.761219 11.082794 5.685944 13.057164 12.439397 32 H 2.761607 3.824038 4.306190 3.977825 4.789436 33 H 4.117256 4.454062 3.617637 5.440091 5.704807 34 H 2.947972 4.202096 4.637247 4.235011 5.204277 35 H 4.566887 3.786152 4.039200 5.583891 4.946993 36 H 3.394700 2.931263 5.316855 4.169807 3.784811 37 H 4.568083 4.564936 4.303036 5.521168 5.514575 38 H 3.952216 2.851301 4.887926 4.999218 4.159702 39 H 3.342427 1.079659 6.515743 3.859715 2.143330 40 H 2.146651 3.858921 8.633349 1.078861 3.402397 41 H 3.828327 2.159558 8.836957 3.390854 1.079584 42 H 3.345834 4.695242 7.053459 4.010860 5.210090 43 H 7.539534 8.249251 2.209787 8.884449 9.510198 44 H 5.391975 4.657580 8.076752 5.859029 5.171158 45 H 9.207928 9.452231 2.733505 10.575145 10.796894 46 H 7.318898 6.535572 2.657480 8.560184 7.886807 47 H 11.204508 11.073749 4.641905 12.566112 12.451277 48 H 9.732002 8.733639 4.614226 10.944472 10.048929 21 22 23 24 25 21 C 0.000000 22 C 6.787730 0.000000 23 C 4.762476 8.797959 0.000000 24 C 7.878469 2.532870 9.734273 0.000000 25 C 2.085932 7.652832 5.207212 8.105102 0.000000 26 C 8.905965 3.021470 11.032095 1.398742 9.206112 27 C 8.104222 3.763969 9.682213 1.398495 7.991832 28 C 9.983020 4.400944 12.126403 2.417224 10.079484 29 C 9.272436 4.943521 10.907269 2.417657 8.979507 30 C 10.153556 5.204285 12.074602 2.792577 9.980194 31 C 11.406016 6.607975 13.338689 4.219633 11.089547 32 H 4.768601 4.223050 4.824139 5.677382 5.909242 33 H 3.240372 3.776920 6.089423 4.641952 3.879277 34 H 2.643271 4.396700 5.189313 5.919672 4.126100 35 H 6.313348 4.841003 5.711859 4.818449 6.491346 36 H 5.974720 5.788520 4.304101 6.340396 6.423995 37 H 6.864836 4.694010 5.912812 5.331825 7.509885 38 H 3.744760 5.587515 5.047655 5.585516 3.223604 39 H 4.672404 7.181960 3.363874 7.314757 4.223579 40 H 4.585030 8.497381 2.156070 9.953541 5.815199 41 H 5.640251 9.352909 2.136451 9.738877 5.285619 42 H 1.077141 6.814339 4.893186 8.220733 3.142380 43 H 7.503605 1.076251 9.764930 2.938962 8.436375 44 H 3.126617 8.501145 5.733467 8.715851 1.076989 45 H 9.008569 2.724180 11.278836 2.156086 9.527970 46 H 7.515068 4.023429 8.777852 2.138730 7.299111 47 H 10.822018 5.060448 13.114500 3.397066 10.976596 48 H 9.635450 5.881501 11.055403 3.397676 9.127076 26 27 28 29 30 26 C 0.000000 27 C 2.408830 0.000000 28 C 1.381197 2.782025 0.000000 29 C 2.782143 1.382073 2.420709 0.000000 30 C 2.405037 2.404780 1.398777 1.397576 0.000000 31 C 3.709177 3.710024 2.447099 2.447446 1.427057 32 H 6.799896 6.114939 8.060049 7.489073 8.365824 33 H 5.695688 4.976352 6.799479 6.207467 7.024677 34 H 6.917408 6.425144 8.150985 7.736597 8.517169 35 H 6.166154 4.571074 7.090926 5.751130 6.917439 36 H 7.647283 6.265249 8.686752 7.493018 8.623425 37 H 6.512459 5.468231 7.586729 6.707553 7.675742 38 H 6.887122 5.273185 7.747609 6.349458 7.517219 39 H 8.693803 6.913982 9.572503 7.983072 9.260635 40 H 11.119432 10.200971 12.348079 11.524650 12.538524 41 H 11.113144 9.380812 12.035438 10.449415 11.737691 42 H 9.182832 8.602324 10.339496 9.826156 10.636858 43 H 2.913328 4.307048 4.246300 5.305724 5.284607 44 H 9.819736 8.462115 10.591256 9.341019 10.375161 45 H 1.080782 3.393616 2.125947 3.862858 3.379239 46 H 3.382498 1.079708 3.861631 2.142079 3.388081 47 H 2.140759 3.862278 1.080269 3.398595 2.151207 48 H 3.862513 2.141849 3.398751 1.080385 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341623 3.322683 0.000000 34 H 9.886104 2.565227 1.773232 0.000000 35 H 8.152925 3.051508 4.234158 4.681965 0.000000 36 H 9.892089 2.505123 4.715667 4.516758 1.771067 37 H 8.973484 2.479943 4.891416 4.822996 1.768441 38 H 8.688003 4.021714 2.538074 3.479901 3.448030 39 H 10.405946 4.269816 4.487369 4.652036 3.446225 40 H 13.891105 4.515165 6.118394 4.702014 6.468401 41 H 12.874683 5.757653 6.553083 6.206249 5.492493 42 H 11.935731 4.686035 3.633504 2.541735 6.705033 43 H 6.618129 5.157106 4.593395 5.157133 5.899059 44 H 11.396488 6.843603 4.766031 5.174033 7.100796 45 H 4.570974 6.836596 5.865870 6.895573 6.650246 46 H 4.586523 5.539879 4.524679 5.958560 3.686667 47 H 2.666467 8.938905 7.668153 8.969783 8.116861 48 H 2.667198 8.010826 6.718588 8.293141 5.949968 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929491 4.789105 0.000000 39 H 3.046366 4.599098 2.390627 0.000000 40 H 4.994867 6.192465 5.970103 4.938495 0.000000 41 H 4.430747 6.196488 4.715860 2.495088 4.285201 42 H 6.209815 6.989746 4.556438 5.338592 4.225219 43 H 6.830787 5.667474 6.562552 8.233645 9.334848 44 H 7.100721 8.264457 3.741286 4.581486 6.583391 45 H 7.981679 6.759128 7.385469 9.195631 11.159106 46 H 5.409263 4.819123 4.404621 5.906473 9.444243 47 H 9.681166 8.514731 8.760424 10.623431 13.249247 48 H 7.714151 7.088419 6.465635 7.962700 11.861736 41 42 43 44 45 41 H 0.000000 42 H 6.128931 0.000000 43 H 10.391730 7.460871 0.000000 44 H 5.482581 4.154860 9.288250 0.000000 45 H 11.553792 9.165460 2.252292 10.219107 0.000000 46 H 8.366575 8.073397 4.772860 7.741928 4.281010 47 H 13.082181 11.133494 4.696176 11.496134 2.449885 48 H 10.389571 10.275398 6.323404 9.379007 4.943206 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475636 4.289601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896712 0.0622126 0.0604055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947978958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549739428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000006 -0.000006 0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 3314 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2261 1720. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 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 0.000002589 -0.000003629 -0.000000268 2 9 0.000000866 -0.000003685 -0.000000806 3 9 0.000000512 -0.000000257 -0.000000663 4 8 -0.000000652 -0.000001221 0.000002309 5 7 0.000000816 0.000000728 0.000004500 6 7 -0.000000661 0.000000685 -0.000002802 7 7 0.000000106 0.000000100 0.000004783 8 7 -0.000002707 -0.000001752 0.000006871 9 7 0.000001229 0.000005329 0.000000815 10 6 0.000000871 0.000001398 -0.000001542 11 6 0.000000378 -0.000001534 -0.000002438 12 6 -0.000001731 -0.000002607 -0.000000459 13 6 0.000000071 -0.000001209 0.000002005 14 6 0.000000938 0.000001861 -0.000003223 15 6 -0.000000963 -0.000001495 -0.000002888 16 6 0.000000178 -0.000002360 -0.000002718 17 6 -0.000000775 0.000001333 -0.000000791 18 6 0.000002255 -0.000001389 -0.000000959 19 6 0.000000696 -0.000001962 -0.000000938 20 6 0.000000415 0.000001883 -0.000000439 21 6 -0.000003904 -0.000002564 0.000002204 22 6 -0.000000554 -0.000001418 -0.000002620 23 6 -0.000000701 -0.000000781 -0.000000045 24 6 -0.000000768 0.000000886 -0.000000766 25 6 -0.000000060 -0.000002733 0.000004414 26 6 -0.000000811 -0.000000402 0.000000051 27 6 0.000000296 0.000002155 0.000001327 28 6 0.000002006 0.000001731 -0.000001170 29 6 -0.000000517 0.000004279 -0.000001887 30 6 0.000000193 0.000002375 0.000001828 31 6 -0.000002395 0.000004930 0.000000160 32 1 0.000000585 -0.000001466 -0.000003181 33 1 -0.000000522 -0.000001715 0.000001543 34 1 0.000000698 -0.000002637 0.000001501 35 1 0.000000862 0.000002057 -0.000002856 36 1 0.000000961 0.000001480 -0.000003405 37 1 0.000001193 0.000000610 -0.000004540 38 1 -0.000000280 0.000001568 0.000002187 39 1 -0.000000358 0.000002667 0.000000163 40 1 0.000000154 -0.000003328 -0.000001537 41 1 0.000000416 0.000002655 -0.000000142 42 1 0.000000523 -0.000004784 0.000003196 43 1 0.000000122 -0.000003735 -0.000001389 44 1 -0.000001559 0.000000283 0.000006658 45 1 0.000000491 -0.000001295 -0.000001715 46 1 0.000000011 0.000003170 -0.000000688 47 1 -0.000000250 0.000000628 -0.000000456 48 1 -0.000000261 0.000005167 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006871 RMS 0.000002154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002543 RMS 0.000000551 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= -1.85D-09 DEPred=-1.65D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.70D-04 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00125 0.00249 0.00362 0.00575 0.00700 Eigenvalues --- 0.00849 0.00910 0.01372 0.01381 0.01564 Eigenvalues --- 0.01787 0.01850 0.01898 0.02107 0.02118 Eigenvalues --- 0.02179 0.02184 0.02191 0.02220 0.02224 Eigenvalues --- 0.02228 0.02243 0.02255 0.02259 0.02284 Eigenvalues --- 0.02292 0.02299 0.02319 0.02320 0.02331 Eigenvalues --- 0.02422 0.02506 0.02534 0.02775 0.03051 Eigenvalues --- 0.03982 0.04789 0.05023 0.05250 0.05563 Eigenvalues --- 0.05670 0.05752 0.05888 0.06062 0.06185 Eigenvalues --- 0.07289 0.08288 0.08664 0.09314 0.12755 Eigenvalues --- 0.15358 0.15436 0.15896 0.15975 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16007 Eigenvalues --- 0.16014 0.16050 0.16061 0.16801 0.16985 Eigenvalues --- 0.17907 0.18838 0.19869 0.22009 0.22386 Eigenvalues --- 0.22846 0.22884 0.23447 0.23946 0.24206 Eigenvalues --- 0.24544 0.24646 0.24699 0.24951 0.25001 Eigenvalues --- 0.25041 0.25284 0.25925 0.27125 0.27332 Eigenvalues --- 0.28316 0.29263 0.29567 0.30182 0.31523 Eigenvalues --- 0.32118 0.32831 0.33389 0.34726 0.34946 Eigenvalues --- 0.34977 0.35038 0.35218 0.35403 0.35861 Eigenvalues --- 0.35920 0.35934 0.35965 0.36018 0.36051 Eigenvalues --- 0.36145 0.36235 0.36390 0.36493 0.36533 Eigenvalues --- 0.36741 0.41401 0.42140 0.42886 0.43331 Eigenvalues --- 0.43732 0.44842 0.45601 0.45999 0.46801 Eigenvalues --- 0.47134 0.47266 0.48017 0.48110 0.48255 Eigenvalues --- 0.48688 0.49149 0.49645 0.50245 0.52673 Eigenvalues --- 0.53479 0.53753 0.55788 0.57124 0.61073 Eigenvalues --- 0.65095 0.65965 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.24261906D-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= 1.24852720D-03 Quartic linear search produced a step of 0.13225. Iteration 1 RMS(Cart)= 0.00011359 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 3.29597 0.00000 0.00000 0.00001 0.00001 3.29598 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65603 -0.00000 -0.00000 -0.00001 -0.00001 2.65602 R6 1.83604 0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55121 R8 2.73007 0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53112 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59925 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55464 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19084 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 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0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61190 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61008 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64331 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86561 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09277 -0.00000 -0.00000 -0.00000 -0.00001 2.09276 A4 1.91234 0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87187 -0.00000 0.00000 -0.00001 -0.00001 1.87186 A10 1.89721 0.00000 -0.00000 0.00001 0.00001 1.89721 A11 1.92985 0.00000 -0.00000 0.00001 0.00001 1.92987 A12 1.92135 0.00000 0.00000 0.00000 0.00000 1.92135 A13 1.91132 -0.00000 -0.00000 -0.00001 -0.00001 1.91131 A14 1.93132 0.00000 -0.00000 -0.00001 -0.00001 1.93131 A15 1.93799 0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85411 -0.00000 0.00000 -0.00000 -0.00000 1.85411 A18 1.92280 -0.00000 -0.00000 -0.00001 -0.00001 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88472 0.00000 0.00000 0.00001 0.00001 1.88473 A21 1.92893 0.00000 -0.00000 0.00001 0.00001 1.92893 A22 1.90225 -0.00000 -0.00000 -0.00000 -0.00001 1.90224 A23 1.88117 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95390 -0.00000 0.00000 -0.00000 -0.00000 1.95390 A26 1.90744 -0.00000 -0.00000 -0.00001 -0.00001 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 0.00000 2.13909 A28 2.11043 0.00000 -0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91516 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11786 0.00000 0.00000 0.00001 0.00001 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00001 -0.00001 2.17865 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0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D120 -0.00184 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000610 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-4.599864D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575572 2.602848 2 9 0 -3.555520 -0.939202 1.736244 3 9 0 -6.925944 -0.954111 -1.501509 4 8 0 -0.782192 0.310154 -1.217514 5 7 0 -2.177699 1.986190 0.806234 6 7 0 1.561678 -1.046281 0.238708 7 7 0 -1.968673 2.726198 -0.303412 8 7 0 -3.789730 3.459455 0.799923 9 7 0 8.652826 0.785340 -1.743780 10 6 0 -1.501961 -0.187006 -0.117419 11 6 0 -0.865041 -1.549557 0.272171 12 6 0 -1.372009 0.812392 1.051560 13 6 0 -2.968240 -0.396560 -0.486189 14 6 0 -0.773318 -2.476908 -0.936290 15 6 0 0.490034 -1.368803 0.889343 16 6 0 -3.929117 -0.765145 0.447837 17 6 0 -3.408100 -0.224618 -1.795787 18 6 0 2.654000 -0.937596 1.067522 19 6 0 -5.261114 -0.958817 0.142327 20 6 0 -4.735901 -0.409065 -2.155733 21 6 0 -3.272540 2.426800 1.439653 22 6 0 2.394064 -1.187702 2.387598 23 6 0 -5.639498 -0.773220 -1.175288 24 6 0 3.949918 -0.572975 0.485798 25 6 0 -2.960386 3.596850 -0.258772 26 6 0 5.119913 -0.547977 1.251937 27 6 0 4.023282 -0.240684 -0.870664 28 6 0 6.329645 -0.198288 0.684508 29 6 0 5.228551 0.109721 -1.449168 30 6 0 6.390558 0.133347 -0.673020 31 6 0 7.638653 0.493255 -1.263964 32 1 0 -1.521601 -1.989161 1.023953 33 1 0 -0.327907 1.109820 1.131723 34 1 0 -1.694883 0.379515 1.993329 35 1 0 -0.095303 -2.053748 -1.672938 36 1 0 -1.753095 -2.610039 -1.391960 37 1 0 -0.396278 -3.451816 -0.632649 38 1 0 -1.016381 1.248821 -1.307223 39 1 0 -2.679257 0.054704 -2.541730 40 1 0 -5.972489 -1.239948 0.903151 41 1 0 -5.070473 -0.274815 -3.173347 42 1 0 -3.641543 1.975450 2.345387 43 1 0 3.068416 -1.165598 3.226095 44 1 0 -3.080832 4.355155 -1.014001 45 1 0 5.090455 -0.809644 2.300150 46 1 0 3.118797 -0.260833 -1.459960 47 1 0 7.229066 -0.182767 1.282656 48 1 0 5.277292 0.366103 -2.497558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719018 4.673653 0.000000 4 O 4.524676 4.239921 6.278910 0.000000 5 N 4.943232 3.364703 6.042920 2.975247 0.000000 6 N 2.557741 5.332897 8.664675 3.074773 4.847774 7 N 5.856319 4.484800 6.289248 2.842638 1.350044 8 N 7.009554 4.503303 5.883196 4.799316 2.183848 9 N 9.330411 12.811257 15.677451 9.461624 11.191286 10 C 3.789588 2.866874 5.650110 1.405506 2.456122 11 C 2.830835 3.123255 6.343110 2.384230 3.809173 12 C 3.546220 2.881769 6.362774 2.397671 1.444688 13 C 4.969326 2.361899 4.123732 2.411035 2.823617 14 C 3.953796 4.153026 6.363426 2.801229 4.992787 15 C 1.744155 4.155514 7.802875 2.979312 4.287153 16 C 5.207234 1.352725 3.580032 3.719247 3.281122 17 C 6.196130 3.606606 3.604717 2.741491 3.629335 18 C 2.534165 6.245424 9.918444 4.311112 5.653504 19 C 6.516565 2.334525 2.339632 4.849763 4.315239 20 C 7.348910 4.101442 2.349761 4.126663 4.588561 21 C 5.786564 3.390871 5.781725 4.212192 1.339416 22 C 1.711090 5.990289 10.101597 5.032793 5.785786 23 C 7.458880 3.584346 1.339435 4.976837 4.850240 24 C 3.972557 7.617698 11.062505 5.106276 6.648285 25 C 6.974711 4.990996 6.162897 4.057842 2.083522 26 C 4.695917 8.697743 12.363215 6.455185 7.737945 27 C 4.961600 8.045007 10.990564 4.849361 6.798759 28 C 6.066678 9.968529 13.455875 7.379324 8.784171 29 C 6.276377 9.402499 12.201075 6.018543 7.966211 30 C 6.750101 10.289770 13.386493 7.195559 8.890233 31 C 8.173332 11.677443 14.638265 8.422964 10.142748 32 H 2.790246 2.397207 6.054438 3.295111 4.035007 33 H 3.243319 3.870583 7.397824 2.522847 2.072606 34 H 3.182722 2.295010 6.430898 3.338762 2.055167 35 H 4.383058 4.983757 6.920711 2.503450 5.177236 36 H 4.821980 3.978202 5.432537 3.082306 5.112501 37 H 3.909375 4.680352 7.044856 3.826672 5.900488 38 H 5.133801 4.527401 6.309801 0.971590 2.521721 39 H 6.389514 4.478476 4.487106 2.327587 3.897572 40 H 6.933896 2.574147 2.602531 5.817149 4.981746 41 H 8.296695 5.180790 2.588293 4.749403 5.414551 42 H 5.646847 2.978867 5.845359 4.862444 2.124133 43 H 2.443598 6.793190 11.058128 6.062235 6.581125 44 H 7.928755 5.984930 6.573497 4.656952 3.121042 45 H 4.426274 8.665313 12.604258 6.936561 7.929346 46 H 4.887393 7.431178 10.068723 3.950002 6.183657 47 H 6.765476 10.820593 14.446829 8.406788 9.665329 48 H 7.096329 9.881673 12.314790 6.193463 8.313640 6 7 8 9 10 6 N 0.000000 7 N 5.195082 0.000000 8 N 7.018133 2.251946 0.000000 9 N 7.587455 10.893018 12.978386 0.000000 10 C 3.201729 2.956209 4.401372 10.330063 0.000000 11 C 2.478583 4.453244 5.824305 10.005278 1.553703 12 C 3.566779 2.419631 3.593834 10.407304 1.543436 13 C 4.633332 3.283924 4.147021 11.748514 1.526393 14 C 2.979852 5.376032 6.881394 10.007322 2.538725 15 C 1.294515 4.923103 6.452631 8.843351 2.525521 16 C 5.501963 4.073965 4.241538 12.865165 2.558289 17 C 5.432586 3.606445 4.522803 12.103250 2.540019 18 C 1.375468 6.055738 7.805596 6.845279 4.386284 19 C 6.824033 4.961672 4.703035 14.149106 3.846348 20 C 6.767488 4.573676 4.959495 13.448209 3.829151 21 C 6.072415 2.197268 1.320271 12.451627 3.520142 22 C 2.308808 6.449312 7.896587 7.754565 4.738725 23 C 7.343765 5.145974 5.023807 14.388287 4.310678 24 C 2.447194 6.821812 8.732772 5.378976 5.498712 25 C 6.500401 1.320425 1.351860 12.040620 4.057653 26 C 3.733091 7.961620 9.779855 4.820117 6.771606 27 C 2.817656 6.710268 8.804831 4.821591 5.576609 28 C 4.863264 8.853852 10.760769 3.501611 7.872564 29 C 4.198955 7.743303 9.879702 3.502701 6.867416 30 C 5.053796 8.759922 10.810680 2.586402 7.918534 31 C 6.446536 9.910067 11.986071 1.159346 9.237324 32 H 3.318470 4.918982 5.906100 10.903080 2.133279 33 H 3.002796 2.713744 4.197033 9.435432 2.149538 34 H 3.964440 3.294982 3.911346 11.009349 2.193952 35 H 2.723044 5.313474 7.082319 9.197566 2.807678 36 H 4.011501 5.450397 6.766904 10.951510 2.749293 37 H 3.221716 6.383470 7.831568 10.053576 3.485253 38 H 3.782035 2.024139 4.125340 9.690148 1.926920 39 H 5.189272 3.556948 4.898176 11.383614 2.705871 40 H 7.565888 5.763389 5.182614 15.000262 4.704877 41 H 7.498181 5.183027 5.601067 13.838227 4.699009 42 H 6.375144 3.221529 2.147717 13.011116 3.914005 43 H 3.347980 7.278445 8.620417 7.726024 5.746745 44 H 7.231715 2.096506 2.143626 12.286371 4.891617 45 H 4.093629 8.313363 9.966622 5.620305 7.049274 46 H 2.434547 6.011848 8.165498 5.639194 4.812408 47 H 5.827072 9.776303 11.615192 3.481901 8.842571 48 H 4.825740 7.930217 10.131786 3.483988 7.206197 11 12 13 14 15 11 C 0.000000 12 C 2.538359 0.000000 13 C 2.515542 2.524716 0.000000 14 C 1.526031 3.889662 3.057470 0.000000 15 C 1.499933 2.872478 3.846686 2.481307 0.000000 16 C 3.167762 3.064622 1.389799 3.847727 4.481988 17 C 3.535400 3.650814 1.392152 3.571221 4.869756 18 C 3.659335 4.389927 5.858013 4.258081 2.213694 19 C 4.437487 4.369099 2.443039 4.858840 5.813933 20 C 4.709458 4.805669 2.431493 4.633042 6.124049 21 C 4.792753 2.523678 3.431155 5.994795 5.372747 22 C 3.902274 4.468632 6.135051 4.768919 2.429588 23 C 5.049086 5.067986 2.784304 5.161335 6.495273 24 C 4.917639 5.528311 6.988332 5.287367 3.573093 25 C 5.581924 3.463109 3.999889 6.490981 6.154777 26 C 6.146770 6.635947 8.274190 6.575658 4.716038 27 C 5.187959 5.823493 7.003820 5.292672 4.105377 28 C 7.332084 7.776353 9.373393 7.633556 5.959289 29 C 6.545844 7.093291 8.268677 6.555618 5.487095 30 C 7.507947 7.980772 9.375649 7.629145 6.285986 31 C 8.879505 9.308895 10.672529 8.926953 7.694593 32 H 1.090642 2.805680 2.628625 2.154153 2.109416 33 H 2.845984 1.088594 3.443570 4.164095 2.621326 34 H 2.715206 1.085615 2.893396 4.194175 3.008200 35 H 2.151779 4.155433 3.522557 1.086931 2.716073 36 H 2.163930 4.222446 2.682626 1.088726 3.431710 37 H 2.158015 4.687438 3.996377 1.088487 2.727810 38 H 3.216878 2.425036 2.681628 3.752030 3.734454 39 H 3.712556 3.898041 2.124241 3.552338 4.882934 40 H 5.155581 5.039697 3.415711 5.651990 6.463822 41 H 5.584104 5.719310 3.413946 5.321578 6.972912 42 H 4.942960 2.859629 3.754675 6.230538 5.511262 43 H 4.934083 5.325262 7.128371 5.814112 3.485650 44 H 6.436582 4.442724 4.782266 7.211640 7.009815 45 H 6.334674 6.778894 8.536795 6.902039 4.844266 46 H 4.531230 5.256128 6.165928 4.509299 3.695567 47 H 8.270657 8.661538 10.351791 8.615390 6.853900 48 H 7.004956 7.550405 8.521506 6.865140 6.115460 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380240 2.780107 7.969032 0.000000 20 C 2.748867 1.388034 8.079564 2.420570 0.000000 21 C 3.406362 4.185268 6.825066 4.135200 4.807323 22 C 6.627507 7.217572 1.368473 7.980938 8.490261 23 C 2.357966 2.380151 8.592981 1.383377 1.382161 24 C 7.881469 7.711511 1.466545 9.225505 9.080088 25 C 4.523797 4.143246 7.337683 5.119408 4.774753 26 C 9.087281 9.062018 2.503305 10.448241 10.429217 27 C 8.078004 7.488761 2.473295 9.367063 8.854549 28 C 10.277136 10.048693 3.768772 11.628330 11.426185 29 C 9.392917 8.650067 3.749522 10.663381 10.002933 30 C 10.419179 9.869267 4.258905 11.731116 11.237915 31 C 11.761256 11.082822 5.685941 13.057188 12.439414 32 H 2.761568 3.824058 4.306197 3.977792 4.789450 33 H 4.117269 4.454057 3.617708 5.440100 5.704803 34 H 2.947981 4.202081 4.637315 4.235014 5.204264 35 H 4.566870 3.786215 4.039132 5.583875 4.947041 36 H 3.394636 2.931270 5.316823 4.169744 3.784807 37 H 4.567997 4.564950 4.303031 5.521074 5.514567 38 H 3.952255 2.851322 4.887897 4.999262 4.159733 39 H 3.342426 1.079659 6.515750 3.859712 2.143329 40 H 2.146653 3.858918 8.633351 1.078861 3.402395 41 H 3.828328 2.159555 8.836953 3.390856 1.079584 42 H 3.345782 4.695116 7.053554 4.010786 5.209952 43 H 7.539532 8.249242 2.209787 8.884449 9.510193 44 H 5.392034 4.657534 8.076773 5.859098 5.171131 45 H 9.207915 9.452215 2.733505 10.575132 10.796880 46 H 7.318955 6.535631 2.657482 8.560223 7.886846 47 H 11.204514 11.073747 4.641905 12.566113 12.451272 48 H 9.732062 8.733697 4.614227 10.944515 10.048968 21 22 23 24 25 21 C 0.000000 22 C 6.787756 0.000000 23 C 4.762408 8.797958 0.000000 24 C 7.878603 2.532866 9.734279 0.000000 25 C 2.085931 7.652800 5.207222 8.105191 0.000000 26 C 8.906054 3.021461 11.032093 1.398743 9.206142 27 C 8.104447 3.763969 9.682236 1.398496 7.992039 28 C 9.983150 4.400937 12.126408 2.417225 10.079559 29 C 9.272685 4.943520 10.907295 2.417658 8.979743 30 C 10.153757 5.204279 12.074617 2.792575 9.980361 31 C 11.406239 6.607967 13.338708 4.219631 11.089740 32 H 4.768575 4.223067 4.824132 5.677386 5.909231 33 H 3.240389 3.776898 6.089428 4.642069 3.879270 34 H 2.643281 4.396716 5.189308 5.919769 4.126100 35 H 6.313348 4.840965 5.711874 4.818366 6.491365 36 H 5.974654 5.788526 4.304065 6.340344 6.423950 37 H 6.864798 4.694051 5.912757 5.331798 7.509869 38 H 3.744758 5.587440 5.047699 5.585516 3.223607 39 H 4.672284 7.181953 3.363874 7.314771 4.223474 40 H 4.585040 8.497383 2.156068 9.953552 5.815277 41 H 5.640129 9.352903 2.136454 9.738876 5.285547 42 H 1.077141 6.814386 4.893072 8.220876 3.142381 43 H 7.503627 1.076251 9.764932 2.938958 8.436330 44 H 3.126615 8.501096 5.733499 8.715923 1.076988 45 H 9.008591 2.724169 11.278824 2.156086 9.527922 46 H 7.515339 4.023435 8.777887 2.138731 7.299386 47 H 10.822118 5.060438 13.114498 3.397066 10.976632 48 H 9.635753 5.881502 11.055440 3.397677 9.127389 26 27 28 29 30 26 C 0.000000 27 C 2.408830 0.000000 28 C 1.381198 2.782026 0.000000 29 C 2.782146 1.382072 2.420713 0.000000 30 C 2.405037 2.404778 1.398777 1.397578 0.000000 31 C 3.709174 3.710022 2.447096 2.447446 1.427056 32 H 6.799904 6.114938 8.060056 7.489071 8.365824 33 H 5.695743 4.976572 6.799570 6.207691 7.024840 34 H 6.917467 6.425303 8.151069 7.736764 8.517299 35 H 6.166094 4.570951 7.090856 5.751009 6.917342 36 H 7.647257 6.265152 8.686711 7.492914 8.623348 37 H 6.512473 5.468138 7.586724 6.707455 7.675687 38 H 6.887081 5.273274 7.747594 6.349557 7.517263 39 H 8.693802 6.914025 9.572510 7.983117 9.260659 40 H 11.119436 10.200999 12.348091 11.524682 12.538548 41 H 11.113133 9.380826 12.035431 10.449429 11.737694 42 H 9.182941 8.602544 10.339643 9.826400 10.637065 43 H 2.913314 4.307049 4.246289 5.305724 5.284599 44 H 9.819745 8.462312 10.591310 9.341249 10.375315 45 H 1.080781 3.393617 2.125946 3.862860 3.379237 46 H 3.382499 1.079708 3.861632 2.142076 3.388078 47 H 2.140759 3.862279 1.080269 3.398599 2.151208 48 H 3.862515 2.141849 3.398754 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341796 3.322680 0.000000 34 H 9.886243 2.565218 1.773227 0.000000 35 H 8.152826 3.051510 4.234193 4.681981 0.000000 36 H 9.892005 2.505138 4.715664 4.516747 1.771068 37 H 8.973420 2.479927 4.891442 4.822991 1.768441 38 H 8.688060 4.021711 2.538065 3.479900 3.448057 39 H 10.405974 4.269854 4.487357 4.652017 3.446330 40 H 13.891133 4.515121 6.118411 4.702027 6.468370 41 H 12.874687 5.757674 6.553074 6.206231 5.492554 42 H 11.935960 4.685988 3.633520 2.541738 6.705011 43 H 6.618119 5.157125 4.593357 5.157141 5.899021 44 H 11.396672 6.843597 4.766018 5.174032 7.100819 45 H 4.570970 6.836608 5.865851 6.895582 6.650211 46 H 4.586520 5.539877 4.524962 5.958756 3.686508 47 H 2.666466 8.938913 7.668208 8.969844 8.116803 48 H 2.667199 8.010821 6.718859 8.293340 5.949829 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929469 4.789110 0.000000 39 H 3.046408 4.599160 2.390623 0.000000 40 H 4.994794 6.192348 5.970153 4.938492 0.000000 41 H 4.430757 6.196499 4.715882 2.495082 4.285202 42 H 6.209726 6.989682 4.556426 5.338461 4.225179 43 H 6.830799 5.667521 6.562466 8.233632 9.334857 44 H 7.100681 8.264446 3.741290 4.581386 6.583489 45 H 7.981684 6.759187 7.385382 9.195615 11.159099 46 H 5.409133 4.818980 4.404780 5.906541 9.444281 47 H 9.681139 8.514749 8.760384 10.623427 13.249253 48 H 7.714021 7.088286 6.465788 7.962763 11.861779 41 42 43 44 45 41 H 0.000000 42 H 6.128781 0.000000 43 H 10.391721 7.460923 0.000000 44 H 5.482524 4.154862 9.288185 0.000000 45 H 11.553773 9.165509 2.252270 10.219035 0.000000 46 H 8.366602 8.073649 4.772866 7.742198 4.281011 47 H 13.082168 11.133617 4.696161 11.496146 2.449883 48 H 10.389597 10.275686 6.323405 9.379324 4.943207 46 47 48 46 H 0.000000 47 H 4.941898 0.000000 48 H 2.475634 4.289604 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622117 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2924918225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2526678359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 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 0.000000934 -0.000002695 -0.000002242 2 9 0.000000013 -0.000003346 -0.000000387 3 9 -0.000000623 -0.000000389 -0.000001296 4 8 -0.000001353 0.000001203 0.000000813 5 7 -0.000000658 0.000000426 0.000004910 6 7 0.000000286 0.000000042 -0.000001306 7 7 -0.000001652 -0.000001137 0.000002708 8 7 -0.000002435 -0.000003245 0.000004913 9 7 -0.000000740 0.000005995 0.000001297 10 6 -0.000000535 -0.000001253 0.000000746 11 6 0.000000823 -0.000001195 -0.000002768 12 6 -0.000000467 -0.000003049 0.000000576 13 6 0.000000728 -0.000000544 -0.000001159 14 6 0.000000791 0.000001820 -0.000002684 15 6 -0.000000012 -0.000001518 -0.000001803 16 6 0.000001077 -0.000001811 -0.000001471 17 6 0.000000378 0.000001632 0.000000710 18 6 0.000001304 0.000000425 -0.000001199 19 6 -0.000001271 -0.000002273 -0.000001784 20 6 -0.000000089 0.000001576 -0.000000466 21 6 -0.000001152 -0.000003396 0.000002366 22 6 0.000000114 -0.000003193 -0.000001792 23 6 0.000001629 -0.000000349 0.000000919 24 6 -0.000000550 0.000000659 -0.000001473 25 6 0.000000838 -0.000000073 0.000006327 26 6 -0.000000116 0.000000018 -0.000001099 27 6 -0.000000127 0.000002095 0.000001373 28 6 0.000000252 0.000001604 -0.000001562 29 6 0.000000595 0.000004116 -0.000000042 30 6 -0.000000429 0.000003399 0.000001045 31 6 0.000000595 0.000003400 -0.000000412 32 1 0.000001307 -0.000001860 -0.000002951 33 1 -0.000000082 -0.000001854 0.000001269 34 1 0.000000089 -0.000002822 0.000001347 35 1 0.000000534 0.000002314 -0.000002688 36 1 0.000000515 0.000001203 -0.000003739 37 1 0.000001238 0.000000621 -0.000004680 38 1 -0.000000236 0.000001502 0.000002086 39 1 -0.000000108 0.000002580 0.000000012 40 1 0.000000654 -0.000003327 -0.000001359 41 1 0.000000083 0.000002684 0.000000113 42 1 -0.000000500 -0.000004384 0.000003345 43 1 0.000000352 -0.000003639 -0.000001582 44 1 -0.000001881 0.000000393 0.000006525 45 1 0.000000352 -0.000001509 -0.000001102 46 1 -0.000000251 0.000003139 -0.000000544 47 1 0.000000007 0.000000703 -0.000000485 48 1 -0.000000219 0.000005312 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006525 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001216 RMS 0.000000332 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= -5.63D-10 DEPred=-4.60D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.43D-04 DXMaxT set to 4.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00134 0.00243 0.00311 0.00573 0.00626 Eigenvalues --- 0.00737 0.00900 0.01377 0.01384 0.01583 Eigenvalues --- 0.01795 0.01851 0.01916 0.02107 0.02118 Eigenvalues --- 0.02179 0.02185 0.02192 0.02220 0.02225 Eigenvalues --- 0.02228 0.02243 0.02256 0.02260 0.02285 Eigenvalues --- 0.02296 0.02315 0.02319 0.02331 0.02403 Eigenvalues --- 0.02505 0.02531 0.02541 0.03031 0.03153 Eigenvalues --- 0.03961 0.04895 0.05014 0.05335 0.05585 Eigenvalues --- 0.05677 0.05750 0.05983 0.06180 0.06449 Eigenvalues --- 0.07493 0.08257 0.08512 0.09287 0.12899 Eigenvalues --- 0.15253 0.15359 0.15933 0.15974 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16033 0.16053 0.16107 0.16809 0.17008 Eigenvalues --- 0.18103 0.18821 0.19926 0.21975 0.22401 Eigenvalues --- 0.22801 0.22865 0.23445 0.23977 0.24252 Eigenvalues --- 0.24600 0.24647 0.24871 0.24959 0.25021 Eigenvalues --- 0.25106 0.25463 0.25929 0.27198 0.27443 Eigenvalues --- 0.28469 0.29283 0.29661 0.30306 0.31643 Eigenvalues --- 0.32189 0.32849 0.33308 0.34803 0.34939 Eigenvalues --- 0.34980 0.35083 0.35200 0.35433 0.35881 Eigenvalues --- 0.35928 0.35933 0.35961 0.36024 0.36061 Eigenvalues --- 0.36147 0.36215 0.36396 0.36495 0.36512 Eigenvalues --- 0.36786 0.41494 0.42147 0.42890 0.43363 Eigenvalues --- 0.43881 0.44901 0.45342 0.45978 0.46826 Eigenvalues --- 0.47181 0.47320 0.48065 0.48130 0.48308 Eigenvalues --- 0.48812 0.49190 0.49669 0.50969 0.52666 Eigenvalues --- 0.53610 0.53886 0.55816 0.57316 0.61191 Eigenvalues --- 0.65263 0.65852 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.37060540D-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= 1.34053886D-03 Quartic linear search produced a step of -0.04315. Iteration 1 RMS(Cart)= 0.00004321 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 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53116 R5 2.65602 -0.00000 0.00000 -0.00001 -0.00001 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55121 0.00000 0.00000 0.00000 0.00000 2.55121 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73006 R9 2.53113 -0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 -0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 0.00000 2.93608 R17 2.91667 0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88447 -0.00000 -0.00000 0.00000 0.00000 2.88447 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60827 0.00000 0.00000 -0.00000 -0.00000 2.60827 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64331 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 -0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00001 -0.00001 2.09276 A4 1.91234 0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92987 -0.00000 -0.00000 -0.00000 -0.00001 1.92986 A12 1.92135 0.00000 -0.00000 0.00000 0.00000 1.92136 A13 1.91131 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93131 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85411 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 -0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95390 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90743 A27 2.13909 0.00000 -0.00000 0.00001 0.00001 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93013 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92217 A33 1.90214 -0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 -0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17864 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 A41 2.15996 0.00000 -0.00000 0.00000 0.00000 2.15996 A42 2.12913 -0.00000 -0.00000 0.00000 0.00000 2.12914 A43 2.05850 0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 -0.00000 0.00000 0.00000 2.07417 A47 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04425 -0.00000 -0.00000 0.00000 0.00000 2.04425 A49 2.11390 0.00000 -0.00000 0.00000 0.00000 2.11391 A50 2.12503 0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 -0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00001 -0.00001 2.14103 A56 2.21553 -0.00000 -0.00000 0.00000 0.00000 2.21553 A57 1.92434 0.00000 -0.00000 0.00000 0.00000 1.92435 A58 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25076 0.00000 -0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 0.00000 0.00000 2.08370 A62 2.13195 0.00000 0.00000 -0.00000 -0.00000 2.13195 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12506 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 -0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 -0.00000 0.00000 0.00000 2.00449 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 -0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 -0.00000 -0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 -0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14126 A85 3.14188 -0.00000 -0.00000 -0.00001 -0.00001 3.14187 D1 0.00554 -0.00000 -0.00000 -0.00001 -0.00001 0.00552 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12915 D3 -0.00502 0.00000 0.00000 0.00001 0.00001 -0.00501 D4 3.13655 0.00000 -0.00000 0.00001 0.00001 3.13656 D5 -2.88137 0.00000 -0.00000 0.00003 0.00003 -2.88134 D6 -0.80449 0.00000 -0.00000 0.00003 0.00003 -0.80446 D7 1.31885 0.00000 -0.00000 0.00003 0.00003 1.31888 D8 3.02612 0.00000 0.00000 -0.00003 -0.00003 3.02609 D9 0.01504 0.00000 0.00000 0.00003 0.00003 0.01507 D10 -1.01357 0.00000 0.00000 -0.00003 -0.00003 -1.01360 D11 1.06102 -0.00000 0.00000 -0.00004 -0.00004 1.06098 D12 3.12933 -0.00000 0.00000 -0.00004 -0.00004 3.12929 D13 1.96725 -0.00000 0.00000 -0.00010 -0.00010 1.96715 D14 -2.24135 -0.00000 0.00000 -0.00011 -0.00010 -2.24146 D15 -0.17304 -0.00000 0.00000 -0.00011 -0.00011 -0.17315 D16 -0.02150 -0.00000 0.00000 -0.00001 -0.00001 -0.02151 D17 3.12559 -0.00000 -0.00000 -0.00000 -0.00000 3.12558 D18 -3.01528 0.00000 -0.00000 0.00005 0.00005 -3.01523 D19 0.13181 0.00000 -0.00000 0.00006 0.00006 0.13187 D20 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00436 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00419 -0.00000 -0.00000 -0.00003 -0.00003 -0.00422 D25 3.13196 0.00000 0.00000 -0.00001 -0.00001 3.13195 D26 0.01748 -0.00000 -0.00000 -0.00001 -0.00001 0.01747 D27 -3.12990 -0.00000 0.00000 -0.00002 -0.00002 -3.12992 D28 -0.00814 0.00000 0.00000 0.00003 0.00003 -0.00811 D29 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D30 -0.91703 0.00000 0.00000 0.00004 0.00004 -0.91700 D31 1.23540 0.00000 0.00000 0.00003 0.00003 1.23544 D32 -2.99781 0.00000 0.00000 0.00003 0.00003 -2.99778 D33 -2.97829 0.00000 0.00000 0.00004 0.00004 -2.97825 D34 -0.82585 0.00000 0.00000 0.00003 0.00003 -0.82582 D35 1.22412 0.00000 0.00000 0.00003 0.00004 1.22415 D36 1.17780 -0.00000 0.00000 0.00003 0.00003 1.17783 D37 -2.95294 -0.00000 0.00000 0.00003 0.00003 -2.95292 D38 -0.90297 -0.00000 0.00000 0.00003 0.00003 -0.90295 D39 1.28850 -0.00000 -0.00000 -0.00002 -0.00002 1.28848 D40 -0.79374 -0.00000 -0.00000 -0.00001 -0.00001 -0.79375 D41 -2.89747 -0.00000 -0.00000 -0.00001 -0.00001 -2.89748 D42 -2.94913 -0.00000 -0.00000 -0.00002 -0.00002 -2.94915 D43 1.25182 -0.00000 -0.00000 -0.00002 -0.00002 1.25180 D44 -0.85191 -0.00000 -0.00000 -0.00001 -0.00001 -0.85193 D45 -0.83396 0.00000 0.00000 -0.00001 -0.00001 -0.83397 D46 -2.91620 0.00000 0.00000 -0.00001 -0.00001 -2.91620 D47 1.26326 0.00000 0.00000 -0.00001 -0.00001 1.26325 D48 -3.03714 0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10529 0.00000 0.00000 -0.00001 -0.00000 0.10529 D50 1.18707 0.00000 0.00000 0.00000 0.00001 1.18707 D51 -1.95369 0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93403 -0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20840 -0.00000 0.00000 -0.00001 -0.00001 2.20839 D54 1.12747 -0.00000 -0.00000 0.00003 0.00003 1.12750 D55 -0.97145 -0.00000 -0.00000 0.00003 0.00003 -0.97143 D56 -3.06655 -0.00000 -0.00000 0.00003 0.00003 -3.06652 D57 -1.03907 0.00000 -0.00000 0.00004 0.00003 -1.03904 D58 -3.13800 0.00000 -0.00000 0.00003 0.00003 -3.13796 D59 1.05010 -0.00000 -0.00000 0.00003 0.00003 1.05013 D60 -3.11159 0.00000 -0.00000 0.00003 0.00003 -3.11156 D61 1.07267 0.00000 -0.00000 0.00003 0.00003 1.07270 D62 -1.02242 0.00000 -0.00000 0.00003 0.00003 -1.02239 D63 1.84894 0.00000 0.00000 -0.00001 -0.00000 1.84894 D64 -1.28495 0.00000 0.00000 0.00000 0.00001 -1.28494 D65 -2.27320 -0.00000 0.00000 -0.00001 -0.00001 -2.27320 D66 0.87610 -0.00000 0.00000 0.00000 0.00000 0.87610 D67 -0.18247 -0.00000 0.00000 -0.00001 -0.00000 -0.18247 D68 2.96683 0.00000 0.00000 0.00000 0.00000 2.96683 D69 0.00611 0.00000 -0.00000 0.00001 0.00001 0.00612 D70 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13950 D71 -3.13629 0.00000 -0.00000 0.00001 0.00001 -3.13627 D72 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00289 D73 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D77 3.13618 -0.00000 0.00000 -0.00001 -0.00001 3.13617 D78 -0.00235 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D79 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 D80 -3.13586 -0.00000 -0.00000 0.00000 0.00000 -3.13586 D81 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D82 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D83 3.13575 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 -0.00000 0.00000 0.00000 -0.00607 D85 0.00381 -0.00000 -0.00000 -0.00001 -0.00001 0.00379 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14139 -0.00000 -0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05221 0.00000 0.00000 0.00000 0.00001 -3.05221 D90 0.08928 0.00000 0.00000 0.00000 0.00001 0.08928 D91 0.09312 -0.00000 0.00000 -0.00000 0.00000 0.09312 D92 -3.04857 -0.00000 0.00000 -0.00000 -0.00000 -3.04857 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D97 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D98 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00531 0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.060945D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741465 -1.575606 2.602838 2 9 0 -3.555516 -0.939181 1.736278 3 9 0 -6.925976 -0.954090 -1.501436 4 8 0 -0.782220 0.310122 -1.217538 5 7 0 -2.177647 1.986196 0.806217 6 7 0 1.561669 -1.046288 0.238705 7 7 0 -1.968588 2.726205 -0.303423 8 7 0 -3.789705 3.459432 0.799834 9 7 0 8.652815 0.785408 -1.743735 10 6 0 -1.501967 -0.187024 -0.117425 11 6 0 -0.865046 -1.549579 0.272154 12 6 0 -1.371980 0.812382 1.051543 13 6 0 -2.968254 -0.396568 -0.486168 14 6 0 -0.773310 -2.476915 -0.936317 15 6 0 0.490026 -1.368827 0.889333 16 6 0 -3.929123 -0.765139 0.447870 17 6 0 -3.408130 -0.224625 -1.795761 18 6 0 2.653990 -0.937607 1.067522 19 6 0 -5.261125 -0.958802 0.142378 20 6 0 -4.735937 -0.409061 -2.155690 21 6 0 -3.272530 2.426782 1.439583 22 6 0 2.394055 -1.187737 2.387592 23 6 0 -5.639525 -0.773207 -1.175234 24 6 0 3.949907 -0.572970 0.485805 25 6 0 -2.960303 3.596855 -0.258813 26 6 0 5.119902 -0.547982 1.251944 27 6 0 4.023270 -0.240655 -0.870651 28 6 0 6.329633 -0.198280 0.684521 29 6 0 5.228538 0.109765 -1.449149 30 6 0 6.390545 0.133380 -0.673001 31 6 0 7.638639 0.493302 -1.263938 32 1 0 -1.521606 -1.989194 1.023927 33 1 0 -0.327872 1.109791 1.131687 34 1 0 -1.694846 0.379523 1.993324 35 1 0 -0.095268 -2.053758 -1.672941 36 1 0 -1.753079 -2.610021 -1.392015 37 1 0 -0.396297 -3.451835 -0.632679 38 1 0 -1.016379 1.248797 -1.307233 39 1 0 -2.679294 0.054690 -2.541714 40 1 0 -5.972496 -1.239921 0.903210 41 1 0 -5.070518 -0.274812 -3.173302 42 1 0 -3.641562 1.975420 2.345298 43 1 0 3.068406 -1.165647 3.226090 44 1 0 -3.080726 4.355164 -1.014042 45 1 0 5.090445 -0.809669 2.300152 46 1 0 3.118785 -0.260797 -1.459948 47 1 0 7.229055 -0.182767 1.282668 48 1 0 5.277279 0.366166 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429448 0.000000 3 F 8.719002 4.673651 0.000000 4 O 4.524695 4.239924 6.278899 0.000000 5 N 4.943228 3.364725 6.042945 2.975235 0.000000 6 N 2.557741 5.332897 8.664682 3.074786 4.847733 7 N 5.856307 4.484839 6.289317 2.842628 1.350045 8 N 7.009560 4.503284 5.883130 4.799262 2.183849 9 N 9.330410 12.811247 15.677477 9.461642 11.191204 10 C 3.789589 2.866883 5.650111 1.405503 2.456124 11 C 2.830838 3.123280 6.343115 2.384225 3.809180 12 C 3.546217 2.881782 6.362782 2.397668 1.444688 13 C 4.969316 2.361900 4.123732 2.411028 2.823630 14 C 3.953799 4.153078 6.363462 2.801203 4.992790 15 C 1.744156 4.155517 7.802875 2.979326 4.287139 16 C 5.207220 1.352725 3.580031 3.719244 3.281148 17 C 6.196125 3.606606 3.604717 2.741478 3.629340 18 C 2.534165 6.245415 9.918446 4.311132 5.653461 19 C 6.516549 2.334524 2.339631 4.849756 4.315268 20 C 7.348901 4.101443 2.349761 4.126649 4.588573 21 C 5.786573 3.390843 5.781657 4.212147 1.339417 22 C 1.711089 5.990275 10.101589 5.032819 5.785763 23 C 7.458867 3.584346 1.339434 4.976827 4.850263 24 C 3.972557 7.617688 11.062513 5.106295 6.648226 25 C 6.974704 4.991021 6.162936 4.057809 2.083522 26 C 4.695917 8.697729 12.363219 6.455209 7.737890 27 C 4.961599 8.045000 10.990581 4.849373 6.798686 28 C 6.066679 9.968516 13.455885 7.379346 8.784108 29 C 6.276376 9.402491 12.201095 6.018554 7.966131 30 C 6.750101 10.289759 13.386509 7.195576 8.890159 31 C 8.173332 11.677432 14.638284 8.422979 10.142669 32 H 2.790252 2.397240 6.054429 3.295105 4.035036 33 H 3.243320 3.870595 7.397832 2.522847 2.072603 34 H 3.182711 2.295026 6.430909 3.338763 2.055169 35 H 4.383041 4.983811 6.920784 2.503442 5.177235 36 H 4.821993 3.978279 5.432582 3.082246 5.112504 37 H 3.909387 4.680390 7.044869 3.826658 5.900492 38 H 5.133802 4.527408 6.309815 0.971590 2.521700 39 H 6.389514 4.478478 4.487106 2.327570 3.897565 40 H 6.933880 2.574148 2.602527 5.817145 4.981779 41 H 8.296687 5.180790 2.588296 4.749385 5.414557 42 H 5.646861 2.978794 5.845235 4.862392 2.124132 43 H 2.443596 6.793171 11.058116 6.062264 6.581107 44 H 7.928745 5.984962 6.573559 4.656920 3.121041 45 H 4.426274 8.665297 12.604257 6.936589 7.929304 46 H 4.887392 7.431175 10.068744 3.950006 6.183580 47 H 6.765476 10.820577 14.446836 8.406812 9.665270 48 H 7.096329 9.881668 12.314817 6.193469 8.313554 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018090 2.251948 0.000000 9 N 7.587458 10.892906 12.978307 0.000000 10 C 3.201723 2.956220 4.401335 10.330058 0.000000 11 C 2.478581 4.453249 5.824282 10.005281 1.553704 12 C 3.566744 2.419627 3.593831 10.407249 1.543437 13 C 4.633333 3.283967 4.146965 11.748522 1.526393 14 C 2.979849 5.376031 6.881357 10.007323 2.538725 15 C 1.294515 4.923082 6.452611 8.843354 2.525521 16 C 5.501963 4.074019 4.241499 12.865166 2.558293 17 C 5.432594 3.606487 4.522719 12.103275 2.540016 18 C 1.375469 6.055678 7.805563 6.845279 4.386280 19 C 6.824035 4.961736 4.702990 14.149114 3.846350 20 C 6.767498 4.573730 4.959407 13.448239 3.829149 21 C 6.072381 2.197269 1.320270 12.451565 3.520106 22 C 2.308807 6.449276 7.896584 7.754563 4.738726 23 C 7.343772 5.146039 5.023740 14.388309 4.310679 24 C 2.447196 6.821732 8.732725 5.378976 5.498706 25 C 6.500349 1.320424 1.351861 12.040504 4.057644 26 C 3.733092 7.961542 9.779820 4.820114 6.771603 27 C 2.817657 6.710169 8.804758 4.821594 5.576600 28 C 4.863265 8.853763 10.760723 3.501606 7.872560 29 C 4.198956 7.743195 9.879621 3.502706 6.867406 30 C 5.053797 8.759819 10.810614 2.586402 7.918527 31 C 6.446537 9.909958 11.985998 1.159346 9.237317 32 H 3.318469 4.919008 5.906100 10.903083 2.133281 33 H 3.002742 2.713722 4.197050 9.435360 2.149536 34 H 3.964406 3.294981 3.911354 11.009289 2.193955 35 H 2.723018 5.313469 7.082284 9.197545 2.807691 36 H 4.011491 5.450393 6.766853 10.951496 2.749282 37 H 3.221738 6.383470 7.831534 10.053611 3.485252 38 H 3.782020 2.024122 4.125285 9.690128 1.926920 39 H 5.189283 3.556971 4.898084 11.383647 2.705865 40 H 7.565891 5.763454 5.182584 15.000266 4.704882 41 H 7.498191 5.183076 5.600970 13.838266 4.699005 42 H 6.375114 3.221529 2.147718 13.011073 3.913954 43 H 3.347981 7.278412 8.620427 7.726021 5.746747 44 H 7.231659 2.096505 2.143627 12.286236 4.891612 45 H 4.093630 8.313300 9.966606 5.620300 7.049274 46 H 2.434548 6.011746 8.165412 5.639199 4.812396 47 H 5.827073 9.776218 11.615155 3.481892 8.842569 48 H 4.825742 7.930100 10.131690 3.483996 7.206186 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515546 2.524719 0.000000 14 C 1.526031 3.889662 3.057492 0.000000 15 C 1.499933 2.872465 3.846685 2.481305 0.000000 16 C 3.167774 3.064633 1.389800 3.847767 4.481987 17 C 3.535399 3.650812 1.392152 3.571236 4.869758 18 C 3.659335 4.389893 5.858012 4.258078 2.213695 19 C 4.437497 4.369110 2.443039 4.858882 5.813931 20 C 4.709459 4.805671 2.431494 4.633066 6.124051 21 C 4.792736 2.523678 3.431094 5.994768 5.372732 22 C 3.902274 4.468616 6.135047 4.768915 2.429589 23 C 5.049092 5.067994 2.784305 5.161370 6.495274 24 C 4.917639 5.528268 6.988333 5.287364 3.573094 25 C 5.581918 3.463104 3.999898 6.490966 6.154755 26 C 6.146770 6.635909 8.274190 6.575653 4.716039 27 C 5.187959 5.823440 7.003823 5.292670 4.105379 28 C 7.332084 7.776310 9.373395 7.633551 5.959291 29 C 6.545843 7.093235 8.268682 6.555615 5.487097 30 C 7.507947 7.980720 9.375653 7.629141 6.285988 31 C 8.879504 9.308842 10.672534 8.926949 7.694594 32 H 1.090641 2.805705 2.628618 2.154154 2.109416 33 H 2.845979 1.088594 3.443572 4.164074 2.621305 34 H 2.715221 1.085615 2.893400 4.194193 3.008186 35 H 2.151778 4.155427 3.522606 1.086931 2.716054 36 H 2.163931 4.222447 2.682644 1.088726 3.431709 37 H 2.158014 4.687442 3.996384 1.088487 2.727821 38 H 3.216873 2.425023 2.681639 3.752012 3.734449 39 H 3.712550 3.898034 2.124241 3.552337 4.882937 40 H 5.155596 5.039712 3.415712 5.652039 6.463822 41 H 5.584102 5.719308 3.413946 5.321593 6.972913 42 H 4.942933 2.859626 3.754581 6.230502 5.511247 43 H 4.934084 5.325250 7.128366 5.814107 3.485651 44 H 6.436577 4.442719 4.782285 7.211623 7.009791 45 H 6.334675 6.778865 8.536794 6.902033 4.844267 46 H 4.531229 5.256070 6.165932 4.509298 3.695568 47 H 8.270657 8.661498 10.351792 8.615385 6.853901 48 H 7.004955 7.550345 8.521512 6.865139 6.115461 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742109 0.000000 19 C 1.380239 2.780106 7.969027 0.000000 20 C 2.748867 1.388033 8.079571 2.420569 0.000000 21 C 3.406313 4.185187 6.825041 4.135146 4.807240 22 C 6.627495 7.217574 1.368473 7.980926 8.490261 23 C 2.357966 2.380151 8.592984 1.383377 1.382161 24 C 7.881465 7.711523 1.466545 9.225504 9.080101 25 C 4.523827 4.143243 7.337629 5.119448 4.774765 26 C 9.087274 9.062030 2.503305 10.448236 10.429229 27 C 8.078004 7.488778 2.473294 9.367068 8.854569 28 C 10.277131 10.048707 3.768772 11.628327 11.426201 29 C 9.392917 8.650086 3.749522 10.663387 10.002956 30 C 10.419177 9.869285 4.258905 11.731118 11.237936 31 C 11.761254 11.082841 5.685941 13.057192 12.439438 32 H 2.761574 3.824044 4.306198 3.977793 4.789437 33 H 4.117278 4.454054 3.617659 5.440110 5.704804 34 H 2.947994 4.202082 4.637275 4.235028 5.204269 35 H 4.566928 3.786273 4.039103 5.583941 4.947108 36 H 3.394692 2.931266 5.316817 4.169805 3.784820 37 H 4.568018 4.564951 4.303054 5.521094 5.514572 38 H 3.952266 2.851333 4.887886 4.999274 4.159745 39 H 3.342426 1.079659 6.515763 3.859711 2.143328 40 H 2.146654 3.858917 8.633345 1.078861 3.402393 41 H 3.828328 2.159554 8.836963 3.390856 1.079584 42 H 3.345682 4.695004 7.053539 4.010674 5.209828 43 H 7.539517 8.249244 2.209788 8.884433 9.510191 44 H 5.392074 4.657546 8.076713 5.859153 5.171162 45 H 9.207906 9.452224 2.733506 10.575123 10.796888 46 H 7.318958 6.535648 2.657481 8.560231 7.886868 47 H 11.204507 11.073760 4.641905 12.566109 12.451286 48 H 9.732066 8.733719 4.614227 10.944525 10.048996 21 22 23 24 25 21 C 0.000000 22 C 6.787758 0.000000 23 C 4.762338 8.797952 0.000000 24 C 7.878566 2.532865 9.734287 0.000000 25 C 2.085930 7.652773 5.207255 8.105116 0.000000 26 C 8.906028 3.021461 11.032097 1.398743 9.206073 27 C 8.104388 3.763968 9.682251 1.398495 7.991942 28 C 9.983116 4.400938 12.126416 2.417225 10.079476 29 C 9.272621 4.943520 10.907312 2.417658 8.979634 30 C 10.153705 5.204278 12.074631 2.792576 9.980259 31 C 11.406182 6.607967 13.338724 4.219631 11.089630 32 H 4.768579 4.223070 4.824125 5.677387 5.909248 33 H 3.240413 3.776880 6.089435 4.642008 3.879262 34 H 2.643291 4.396688 5.189319 5.919720 4.126104 35 H 6.313322 4.840935 5.711944 4.818336 6.491349 36 H 5.974618 5.788526 4.304107 6.340333 6.423928 37 H 6.864774 4.694064 5.912770 5.331824 7.509856 38 H 3.744711 5.587440 5.047712 5.585501 3.223570 39 H 4.672203 7.181961 3.363874 7.314789 4.223451 40 H 4.585000 8.497369 2.156066 9.953548 5.815325 41 H 5.640042 9.352905 2.136456 9.738892 5.285551 42 H 1.077141 6.814398 4.892950 8.220852 3.142381 43 H 7.503641 1.076251 9.764922 2.938958 8.436309 44 H 3.126614 8.501064 5.733552 8.715839 1.076988 45 H 9.008582 2.724170 11.278824 2.156086 9.527869 46 H 7.515269 4.023433 8.777905 2.138731 7.299282 47 H 10.822091 5.060439 13.114505 3.397067 10.976553 48 H 9.635677 5.881501 11.055462 3.397677 9.127266 26 27 28 29 30 26 C 0.000000 27 C 2.408830 0.000000 28 C 1.381199 2.782026 0.000000 29 C 2.782146 1.382072 2.420713 0.000000 30 C 2.405037 2.404778 1.398776 1.397578 0.000000 31 C 3.709174 3.710022 2.447095 2.447446 1.427056 32 H 6.799905 6.114939 8.060058 7.489071 8.365825 33 H 5.695693 4.976495 6.799513 6.207613 7.024771 34 H 6.917420 6.425249 8.151018 7.736707 8.517243 35 H 6.166061 4.570927 7.090824 5.750985 6.917314 36 H 7.647246 6.265135 8.686698 7.492894 8.623331 37 H 6.512496 5.468169 7.586749 6.707486 7.675715 38 H 6.887071 5.273247 7.747581 6.349529 7.517242 39 H 8.693821 6.914048 9.572532 7.983141 9.260684 40 H 11.119428 10.201003 12.348086 11.524687 12.538548 41 H 11.113149 9.380850 12.035452 10.449457 11.737721 42 H 9.182932 8.602498 10.339627 9.826351 10.637030 43 H 2.913314 4.307049 4.246290 5.305724 5.284600 44 H 9.819665 8.462203 10.591214 9.341124 10.375198 45 H 1.080781 3.393616 2.125946 3.862860 3.379237 46 H 3.382499 1.079708 3.861632 2.142076 3.388078 47 H 2.140760 3.862278 1.080269 3.398598 2.151207 48 H 3.862515 2.141849 3.398754 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341725 3.322698 0.000000 34 H 9.886185 2.565260 1.773225 0.000000 35 H 8.152799 3.051510 4.234157 4.681987 0.000000 36 H 9.891986 2.505151 4.715642 4.516777 1.771068 37 H 8.973449 2.479916 4.891431 4.823009 1.768441 38 H 8.688037 4.021710 2.538049 3.479889 3.448051 39 H 10.406001 4.269837 4.487349 4.652013 3.446376 40 H 13.891134 4.515130 6.118425 4.702045 6.468438 41 H 12.874717 5.757657 6.553071 6.206233 5.492617 42 H 11.935921 4.685979 3.633553 2.541747 6.704978 43 H 6.618119 5.157127 4.593348 5.157114 5.898990 44 H 11.396544 6.843614 4.766004 5.174034 7.100802 45 H 4.570970 6.836611 5.865816 6.895542 6.650177 46 H 4.586520 5.539876 4.524878 5.958702 3.686491 47 H 2.666465 8.938915 7.668158 8.969794 8.116769 48 H 2.667199 8.010821 6.718775 8.293281 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929426 4.789098 0.000000 39 H 3.046369 4.599153 2.390632 0.000000 40 H 4.994868 6.192375 5.970165 4.938492 0.000000 41 H 4.430755 6.196498 4.715892 2.495080 4.285201 42 H 6.209682 6.989649 4.556375 5.338357 4.225079 43 H 6.830800 5.667531 6.562471 8.233641 9.334837 44 H 7.100655 8.264431 3.741257 4.581376 6.583552 45 H 7.981678 6.759206 7.385378 9.195631 11.159087 46 H 5.409115 4.819014 4.404745 5.906562 9.444288 47 H 9.681127 8.514772 8.760374 10.623449 13.249245 48 H 7.713999 7.088319 6.465755 7.962790 11.861788 41 42 43 44 45 41 H 0.000000 42 H 6.128655 0.000000 43 H 10.391722 7.460949 0.000000 44 H 5.482549 4.154862 9.288159 0.000000 45 H 11.553784 9.165517 2.252271 10.218973 0.000000 46 H 8.366628 8.073590 4.772865 7.742084 4.281010 47 H 13.082188 11.133610 4.696162 11.496055 2.449884 48 H 10.389630 10.275624 6.323405 9.379184 4.943206 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896757 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944331281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546090869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000003 0.000001 0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000604 -0.000003914 -0.000002830 2 9 0.000000812 -0.000003711 -0.000000902 3 9 -0.000001095 -0.000000465 -0.000001557 4 8 0.000000438 0.000002017 -0.000000271 5 7 -0.000002882 -0.000001902 0.000003428 6 7 0.000000638 -0.000000041 -0.000001085 7 7 -0.000000111 0.000002033 0.000004934 8 7 -0.000000063 -0.000001061 0.000006057 9 7 -0.000001191 0.000005460 0.000000978 10 6 -0.000001388 -0.000001822 0.000001192 11 6 0.000000764 -0.000000523 -0.000002564 12 6 0.000000338 -0.000003331 0.000001319 13 6 0.000000577 -0.000000356 -0.000001108 14 6 0.000000642 0.000001657 -0.000002571 15 6 0.000000707 -0.000000733 -0.000001294 16 6 0.000001479 -0.000001465 -0.000000869 17 6 0.000000317 0.000001400 0.000000371 18 6 0.000000932 -0.000000452 -0.000001387 19 6 -0.000001966 -0.000002321 -0.000002120 20 6 -0.000000196 0.000001357 -0.000000449 21 6 0.000000182 -0.000004162 0.000002755 22 6 0.000000030 -0.000002287 -0.000001464 23 6 0.000002458 -0.000000096 0.000000967 24 6 -0.000000397 0.000000493 -0.000001468 25 6 -0.000002503 -0.000002661 0.000003692 26 6 0.000000411 0.000000203 -0.000001313 27 6 -0.000000300 0.000002371 0.000000731 28 6 -0.000000431 0.000001271 -0.000000890 29 6 0.000000586 0.000003891 0.000000369 30 6 -0.000000580 0.000003228 0.000000155 31 6 0.000001252 0.000004319 0.000000295 32 1 0.000000684 -0.000002039 -0.000002323 33 1 -0.000000161 -0.000001784 0.000001335 34 1 -0.000000461 -0.000002998 0.000001220 35 1 0.000000381 0.000002318 -0.000002663 36 1 0.000000459 0.000001211 -0.000003674 37 1 0.000001199 0.000000671 -0.000004710 38 1 -0.000000183 0.000001846 0.000001834 39 1 -0.000000315 0.000002484 0.000000231 40 1 0.000000865 -0.000003329 -0.000001166 41 1 -0.000000143 0.000002711 0.000000145 42 1 -0.000000975 -0.000004311 0.000003167 43 1 0.000000410 -0.000003351 -0.000001588 44 1 -0.000001797 0.000000521 0.000006542 45 1 0.000000351 -0.000001495 -0.000000976 46 1 -0.000000172 0.000003111 -0.000000522 47 1 0.000000091 0.000000700 -0.000000396 48 1 -0.000000300 0.000005339 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000002055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001604 RMS 0.000000364 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= -6.37D-12 DEPred=-2.06D-10 R= 3.09D-02 Trust test= 3.09D-02 RLast= 2.66D-04 DXMaxT set to 2.35D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00260 0.00273 0.00538 0.00594 Eigenvalues --- 0.00746 0.00902 0.01376 0.01389 0.01587 Eigenvalues --- 0.01798 0.01851 0.01915 0.02108 0.02118 Eigenvalues --- 0.02180 0.02187 0.02194 0.02220 0.02225 Eigenvalues --- 0.02228 0.02243 0.02256 0.02260 0.02287 Eigenvalues --- 0.02294 0.02315 0.02319 0.02331 0.02427 Eigenvalues --- 0.02502 0.02536 0.02719 0.03068 0.03689 Eigenvalues --- 0.04096 0.04910 0.05183 0.05589 0.05668 Eigenvalues --- 0.05717 0.05780 0.05996 0.06100 0.06431 Eigenvalues --- 0.07504 0.08261 0.08631 0.09255 0.12855 Eigenvalues --- 0.15127 0.15496 0.15968 0.15982 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16049 0.16073 0.16136 0.16820 0.17023 Eigenvalues --- 0.18188 0.19145 0.19925 0.21963 0.22391 Eigenvalues --- 0.22757 0.23005 0.23427 0.24056 0.24226 Eigenvalues --- 0.24614 0.24664 0.24838 0.24965 0.25055 Eigenvalues --- 0.25167 0.25491 0.25935 0.27307 0.27492 Eigenvalues --- 0.28659 0.29456 0.29538 0.30163 0.31779 Eigenvalues --- 0.32554 0.33068 0.33265 0.34811 0.34967 Eigenvalues --- 0.34985 0.35075 0.35235 0.35482 0.35888 Eigenvalues --- 0.35931 0.35943 0.35976 0.36024 0.36063 Eigenvalues --- 0.36153 0.36183 0.36418 0.36499 0.36523 Eigenvalues --- 0.37406 0.41552 0.42150 0.42892 0.43337 Eigenvalues --- 0.43906 0.44864 0.45894 0.46008 0.46762 Eigenvalues --- 0.47196 0.47324 0.47930 0.48114 0.48336 Eigenvalues --- 0.48856 0.49446 0.49829 0.50464 0.52925 Eigenvalues --- 0.53584 0.54088 0.55804 0.57144 0.61464 Eigenvalues --- 0.65419 0.65966 1.29032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.17563781D-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= 1.22785819D-03 Quartic linear search produced a step of -0.56191. Iteration 1 RMS(Cart)= 0.00003520 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53116 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55121 0.00000 -0.00000 0.00000 0.00000 2.55121 R8 2.73006 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93608 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88447 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 -0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60827 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 -0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 -0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 -0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 -0.00000 0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 0.00000 1.94748 A17 1.85412 0.00000 -0.00000 0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 -0.00000 0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 -0.00000 0.00001 0.00000 1.95391 A26 1.90743 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 -0.00000 0.00000 0.00000 1.93014 A32 1.92217 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 0.00000 1.98665 A37 2.11787 -0.00000 -0.00000 -0.00000 -0.00000 2.11787 A38 2.17864 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.232546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575595 2.602847 2 9 0 -3.555537 -0.939186 1.736254 3 9 0 -6.925947 -0.954095 -1.501514 4 8 0 -0.782198 0.310141 -1.217504 5 7 0 -2.177683 1.986190 0.806237 6 7 0 1.561674 -1.046285 0.238710 7 7 0 -1.968635 2.726198 -0.303406 8 7 0 -3.789715 3.459454 0.799892 9 7 0 8.652814 0.785379 -1.743778 10 6 0 -1.501965 -0.187018 -0.117408 11 6 0 -0.865044 -1.549570 0.272175 12 6 0 -1.372005 0.812382 1.051568 13 6 0 -2.968242 -0.396566 -0.486181 14 6 0 -0.773325 -2.476917 -0.936288 15 6 0 0.490032 -1.368817 0.889344 16 6 0 -3.929126 -0.765140 0.447842 17 6 0 -3.408097 -0.224623 -1.795780 18 6 0 2.653998 -0.937601 1.067523 19 6 0 -5.261124 -0.958807 0.142329 20 6 0 -4.735898 -0.409062 -2.155730 21 6 0 -3.272540 2.426796 1.439630 22 6 0 2.394066 -1.187723 2.387596 23 6 0 -5.639500 -0.773210 -1.175287 24 6 0 3.949912 -0.572971 0.485799 25 6 0 -2.960342 3.596855 -0.258780 26 6 0 5.119909 -0.547966 1.251935 27 6 0 4.023274 -0.240680 -0.870663 28 6 0 6.329639 -0.198271 0.684504 29 6 0 5.228541 0.109731 -1.449169 30 6 0 6.390549 0.133363 -0.673024 31 6 0 7.638642 0.493275 -1.263970 32 1 0 -1.521599 -1.989177 1.023959 33 1 0 -0.327901 1.109801 1.131726 34 1 0 -1.694881 0.379517 1.993343 35 1 0 -0.095324 -2.053747 -1.672943 36 1 0 -1.753106 -2.610058 -1.391949 37 1 0 -0.396269 -3.451821 -0.632654 38 1 0 -1.016374 1.248811 -1.307207 39 1 0 -2.679251 0.054692 -2.541724 40 1 0 -5.972502 -1.239930 0.903152 41 1 0 -5.070465 -0.274812 -3.173346 42 1 0 -3.641561 1.975444 2.345356 43 1 0 3.068418 -1.165629 3.226092 44 1 0 -3.080773 4.355164 -1.014008 45 1 0 5.090454 -0.809631 2.300149 46 1 0 3.118789 -0.260834 -1.459959 47 1 0 7.229060 -0.182746 1.282651 48 1 0 5.277279 0.366113 -2.497559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429484 0.000000 3 F 8.719027 4.673653 0.000000 4 O 4.524674 4.239919 6.278902 0.000000 5 N 4.943240 3.364705 6.042930 2.975239 0.000000 6 N 2.557741 5.332913 8.664675 3.074766 4.847760 7 N 5.856316 4.484809 6.289274 2.842629 1.350045 8 N 7.009570 4.503293 5.883182 4.799294 2.183849 9 N 9.330412 12.811267 15.677444 9.461620 11.191255 10 C 3.789587 2.866876 5.650109 1.405505 2.456124 11 C 2.830834 3.123275 6.343115 2.384226 3.809178 12 C 3.546225 2.881770 6.362778 2.397668 1.444690 13 C 4.969328 2.361899 4.123732 2.411029 2.823624 14 C 3.953793 4.153047 6.363429 2.801223 4.992788 15 C 1.744155 4.155534 7.802880 2.979308 4.287153 16 C 5.207246 1.352725 3.580032 3.719242 3.281130 17 C 6.196129 3.606606 3.604718 2.741481 3.629340 18 C 2.534165 6.245440 9.918446 4.311108 5.653491 19 C 6.516579 2.334525 2.339632 4.849758 4.315250 20 C 7.348911 4.101441 2.349761 4.126653 4.588567 21 C 5.786584 3.390857 5.781707 4.212173 1.339415 22 C 1.711089 5.990308 10.101603 5.032792 5.785785 23 C 7.458887 3.584344 1.339436 4.976828 4.850248 24 C 3.972556 7.617711 11.062503 5.106270 6.648264 25 C 6.974713 4.991001 6.162918 4.057827 2.083521 26 C 4.695918 8.697757 12.363214 6.455179 7.737922 27 C 4.961598 8.045017 10.990558 4.849357 6.798736 28 C 6.066680 9.968542 13.455872 7.379318 8.784145 29 C 6.276376 9.402509 12.201067 6.018539 7.966185 30 C 6.750102 10.289782 13.386487 7.195555 8.890207 31 C 8.173334 11.677454 14.638257 8.422960 10.142721 32 H 2.790243 2.397237 6.054451 3.295107 4.035020 33 H 3.243320 3.870586 7.397826 2.522841 2.072605 34 H 3.182735 2.295019 6.430910 3.338764 2.055168 35 H 4.383064 4.983768 6.920696 2.503435 5.177224 36 H 4.821976 3.978219 5.432541 3.082313 5.112513 37 H 3.909368 4.680388 7.044873 3.826663 5.900492 38 H 5.133793 4.527398 6.309802 0.971590 2.521708 39 H 6.389509 4.478478 4.487105 2.327579 3.897576 40 H 6.933914 2.574146 2.602533 5.817144 4.981756 41 H 8.296693 5.180789 2.588293 4.749391 5.414554 42 H 5.646876 2.978838 5.845323 4.862424 2.124133 43 H 2.443595 6.793208 11.058134 6.062235 6.581127 44 H 7.928754 5.984938 6.573527 4.656938 3.121042 45 H 4.426277 8.665329 12.604261 6.936556 7.929325 46 H 4.887392 7.431188 10.068716 3.949999 6.183637 47 H 6.765477 10.820605 14.446826 8.406781 9.665302 48 H 7.096328 9.881681 12.314779 6.193459 8.313614 6 7 8 9 10 6 N 0.000000 7 N 5.195055 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892962 12.978346 0.000000 10 C 3.201726 2.956214 4.401363 10.330061 0.000000 11 C 2.478584 4.453245 5.824303 10.005282 1.553703 12 C 3.566771 2.419630 3.593835 10.407290 1.543436 13 C 4.633330 3.283942 4.147010 11.748510 1.526392 14 C 2.979857 5.376031 6.881383 10.007332 2.538724 15 C 1.294515 4.923092 6.452630 8.843353 2.525520 16 C 5.501969 4.073983 4.241529 12.865166 2.558289 17 C 5.432578 3.606463 4.522784 12.103238 2.540017 18 C 1.375469 6.055708 7.805585 6.845280 4.386282 19 C 6.824039 4.961695 4.703026 14.149107 3.846348 20 C 6.767481 4.573697 4.959473 13.448196 3.829148 21 C 6.072407 2.197268 1.320271 12.451603 3.520132 22 C 2.308807 6.449296 7.896594 7.754567 4.738725 23 C 7.343764 5.145997 5.023792 14.388280 4.310676 24 C 2.447194 6.821771 8.732751 5.378978 5.498708 25 C 6.500375 1.320424 1.351861 12.040557 4.057653 26 C 3.733092 7.961575 9.779834 4.820116 6.771602 27 C 2.817655 6.710225 8.804803 4.821594 5.576607 28 C 4.863265 8.853803 10.760743 3.501608 7.872560 29 C 4.198955 7.743256 9.879669 3.502704 6.867413 30 C 5.053797 8.759872 10.810650 2.586403 7.918531 31 C 6.446537 9.910015 11.986038 1.159346 9.237322 32 H 3.318469 4.918993 5.906110 10.903082 2.133279 33 H 3.002778 2.713733 4.197039 9.435412 2.149535 34 H 3.964442 3.294982 3.911351 11.009341 2.193957 35 H 2.723057 5.313455 7.082290 9.197585 2.807670 36 H 4.011509 5.450413 6.766899 10.951527 2.749300 37 H 3.221712 6.383467 7.831563 10.053575 3.485252 38 H 3.782018 2.024126 4.125315 9.690127 1.926921 39 H 5.189259 3.556963 4.898156 11.383598 2.705870 40 H 7.565897 5.763411 5.182608 15.000266 4.704877 41 H 7.498171 5.183046 5.601043 13.838209 4.699006 42 H 6.375144 3.221529 2.147717 13.011107 3.913990 43 H 3.347981 7.278432 8.620431 7.726029 5.746745 44 H 7.231685 2.096506 2.143625 12.286293 4.891619 45 H 4.093632 8.313322 9.966607 5.620303 7.049271 46 H 2.434546 6.011809 8.165470 5.639197 4.812407 47 H 5.827073 9.776253 11.615167 3.481897 8.842567 48 H 4.825739 7.930168 10.131748 3.483993 7.206194 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057469 0.000000 15 C 1.499933 2.872478 3.846687 2.481307 0.000000 16 C 3.167773 3.064625 1.389799 3.847736 4.481997 17 C 3.535398 3.650814 1.392152 3.571215 4.869751 18 C 3.659336 4.389920 5.858011 4.258085 2.213695 19 C 4.437497 4.369104 2.443040 4.858849 5.813942 20 C 4.709457 4.805669 2.431492 4.633038 6.124046 21 C 4.792753 2.523679 3.431140 5.994787 5.372750 22 C 3.902273 4.468633 6.135052 4.768919 2.429588 23 C 5.049090 5.067988 2.784304 5.161337 6.495276 24 C 4.917640 5.528301 6.988328 5.287372 3.573093 25 C 5.581924 3.463108 3.999899 6.490976 6.154768 26 C 6.146771 6.635935 8.274186 6.575665 4.716040 27 C 5.187960 5.823483 7.003815 5.292676 4.105377 28 C 7.332086 7.776341 9.373389 7.633563 5.959291 29 C 6.545845 7.093280 8.268672 6.555622 5.487096 30 C 7.507949 7.980760 9.375645 7.629152 6.285988 31 C 8.879507 9.308884 10.672524 8.926960 7.694595 32 H 1.090641 2.805686 2.628632 2.154152 2.109414 33 H 2.845980 1.088594 3.443569 4.164088 2.621318 34 H 2.715221 1.085615 2.893405 4.194189 3.008210 35 H 2.151778 4.155427 3.522544 1.086931 2.716079 36 H 2.163931 4.222453 2.682633 1.088726 3.431711 37 H 2.158014 4.687440 3.996384 1.088487 2.727804 38 H 3.216875 2.425028 2.681630 3.752026 3.734444 39 H 3.712550 3.898042 2.124243 3.552326 4.882925 40 H 5.155593 5.039701 3.415712 5.652002 6.463834 41 H 5.584101 5.719309 3.413945 5.321570 6.972906 42 H 4.942959 2.859630 3.754649 6.230528 5.511271 43 H 4.934082 5.325265 7.128372 5.814110 3.485650 44 H 6.436583 4.442724 4.782280 7.211635 7.009804 45 H 6.334678 6.778883 8.536793 6.902048 4.844269 46 H 4.531231 5.256119 6.165923 4.509302 3.695567 47 H 8.270659 8.661525 10.351786 8.615398 6.853901 48 H 7.004955 7.550394 8.521499 6.865143 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614474 6.742094 0.000000 19 C 1.380240 2.780108 7.969039 0.000000 20 C 2.748865 1.388033 8.079559 2.420570 0.000000 21 C 3.406348 4.185246 6.825063 4.135186 4.807298 22 C 6.627516 7.217568 1.368473 7.980949 8.490259 23 C 2.357964 2.380151 8.592981 1.383376 1.382161 24 C 7.881472 7.711501 1.466544 9.225509 9.080079 25 C 4.523811 4.143254 7.337655 5.119428 4.774766 26 C 9.087285 9.062008 2.503306 10.448246 10.429208 27 C 8.078006 7.488750 2.473293 9.367065 8.854538 28 C 10.277139 10.048681 3.768773 11.628333 11.426174 29 C 9.392918 8.650054 3.749522 10.663381 10.002920 30 C 10.419181 9.869255 4.258906 11.731117 11.237903 31 C 11.761257 11.082809 5.685943 13.057189 12.439401 32 H 2.761586 3.824062 4.306196 3.977810 4.789457 33 H 4.117271 4.454053 3.617692 5.440104 5.704800 34 H 2.947993 4.202089 4.637315 4.235027 5.204272 35 H 4.566867 3.786192 4.039147 5.583869 4.947019 36 H 3.394645 2.931275 5.316830 4.169752 3.784811 37 H 4.568019 4.564950 4.303026 5.521098 5.514573 38 H 3.952255 2.851324 4.887880 4.999263 4.159734 39 H 3.342427 1.079659 6.515738 3.859713 2.143328 40 H 2.146654 3.858919 8.633361 1.078861 3.402395 41 H 3.828326 2.159554 8.836944 3.390856 1.079584 42 H 3.345752 4.695083 7.053563 4.010753 5.209915 43 H 7.539541 8.249238 2.209788 8.884460 9.510192 44 H 5.392051 4.657548 8.076740 5.859123 5.171152 45 H 9.207922 9.452208 2.733507 10.575141 10.796874 46 H 7.318957 6.535619 2.657482 8.560223 7.886835 47 H 11.204517 11.073735 4.641905 12.566117 12.451261 48 H 9.732061 8.733683 4.614226 10.944512 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787769 0.000000 23 C 4.762387 8.797962 0.000000 24 C 7.878593 2.532866 9.734276 0.000000 25 C 2.085930 7.652789 5.207240 8.105151 0.000000 26 C 8.906045 3.021463 11.032090 1.398743 9.206099 27 C 8.104431 3.763969 9.682231 1.398495 7.991995 28 C 9.983138 4.400940 12.126403 2.417226 10.079510 29 C 9.272666 4.943521 10.907287 2.417659 8.979692 30 C 10.153740 5.204281 12.074611 2.792577 9.980308 31 C 11.406221 6.607971 13.338700 4.219633 11.089684 32 H 4.768584 4.223063 4.824144 5.677384 5.909243 33 H 3.240399 3.776894 6.089427 4.642050 3.879264 34 H 2.643286 4.396722 5.189318 5.919765 4.126102 35 H 6.313326 4.840975 5.711858 4.818381 6.491340 36 H 5.974648 5.788525 4.304069 6.340353 6.423960 37 H 6.864797 4.694041 5.912772 5.331792 7.509867 38 H 3.744736 5.587429 5.047699 5.585496 3.223588 39 H 4.672264 7.181944 3.363874 7.314756 4.223478 40 H 4.585028 8.497397 2.156068 9.953559 5.815298 41 H 5.640103 9.352897 2.136455 9.738862 5.285558 42 H 1.077141 6.814411 4.893035 8.220878 3.142381 43 H 7.503647 1.076251 9.764936 2.938960 8.436323 44 H 3.126614 8.501080 5.733525 8.715875 1.076988 45 H 9.008586 2.724172 11.278825 2.156087 9.527883 46 H 7.515322 4.023434 8.777881 2.138731 7.299344 47 H 10.822106 5.060440 13.114494 3.397067 10.976581 48 H 9.635730 5.881502 11.055430 3.397677 9.127334 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782025 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114937 8.060056 7.489070 8.365824 33 H 5.695724 4.976554 6.799551 6.207673 7.024822 34 H 6.917461 6.425299 8.151062 7.736759 8.517293 35 H 6.166112 4.570964 7.090874 5.751022 6.917358 36 H 7.647266 6.265162 8.686722 7.492925 8.623360 37 H 6.512471 5.468130 7.586721 6.707447 7.675681 38 H 6.887059 5.273254 7.747572 6.349537 7.517242 39 H 8.693787 6.914010 9.572493 7.983099 9.260643 40 H 11.119445 10.201003 12.348098 11.524685 12.538553 41 H 11.113120 9.380810 12.035415 10.449410 11.737677 42 H 9.182947 8.602539 10.339646 9.826393 10.637063 43 H 2.913318 4.307051 4.246294 5.305728 5.284605 44 H 9.819693 8.462259 10.591250 9.341186 10.375251 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341779 3.322679 0.000000 34 H 9.886237 2.565238 1.773227 0.000000 35 H 8.152841 3.051509 4.234182 4.681988 0.000000 36 H 9.892017 2.505134 4.715665 4.516764 1.771068 37 H 8.973414 2.479932 4.891432 4.823008 1.768440 38 H 8.688039 4.021710 2.538052 3.479895 3.448042 39 H 10.405957 4.269853 4.487353 4.652024 3.446298 40 H 13.891137 4.515142 6.118415 4.702039 6.468369 41 H 12.874668 5.757678 6.553068 6.206238 5.492526 42 H 11.935956 4.685995 3.633535 2.541743 6.704991 43 H 6.618125 5.157119 4.593358 5.157147 5.899031 44 H 11.396602 6.843609 4.766011 5.174034 7.100792 45 H 4.570970 6.836610 5.865834 6.895576 6.650231 46 H 4.586521 5.539875 4.524946 5.958755 3.686519 47 H 2.666466 8.938912 7.668189 8.969836 8.116821 48 H 2.667199 8.010819 6.718841 8.293335 5.949839 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789102 0.000000 39 H 3.046411 4.599151 2.390630 0.000000 40 H 4.994802 6.192377 5.970153 4.938494 0.000000 41 H 4.430758 6.196499 4.715883 2.495080 4.285202 42 H 6.209713 6.989683 4.556403 5.338434 4.225147 43 H 6.830796 5.667509 6.562458 8.233625 9.334871 44 H 7.100694 8.264442 3.741274 4.581397 6.583515 45 H 7.981694 6.759189 7.385360 9.195602 11.159111 46 H 5.409144 4.818970 4.404763 5.906525 9.444284 47 H 9.681149 8.514746 8.760360 10.623411 13.249261 48 H 7.714032 7.088276 6.465769 7.962745 11.861779 41 42 43 44 45 41 H 0.000000 42 H 6.128743 0.000000 43 H 10.391717 7.460955 0.000000 44 H 5.482544 4.154861 9.288173 0.000000 45 H 11.553763 9.165521 2.252274 10.218987 0.000000 46 H 8.366586 8.073641 4.772868 7.742149 4.281011 47 H 13.082152 11.133622 4.696166 11.496084 2.449882 48 H 10.389575 10.275674 6.323408 9.379258 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896734 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2929434219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2531194319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000002 0.000000 -0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2734 1884. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000508 -0.000003287 -0.000002115 2 9 0.000000450 -0.000003649 -0.000000951 3 9 0.000000009 -0.000000317 -0.000001050 4 8 -0.000000294 0.000001490 0.000000268 5 7 -0.000000361 -0.000001571 0.000003856 6 7 0.000000236 0.000000135 -0.000001092 7 7 -0.000001045 0.000000296 0.000004037 8 7 -0.000001095 -0.000002618 0.000005090 9 7 -0.000000663 0.000005412 0.000000913 10 6 -0.000000351 -0.000000637 0.000000170 11 6 0.000000717 -0.000000693 -0.000002124 12 6 -0.000000364 -0.000002450 0.000001130 13 6 0.000000081 -0.000000466 -0.000000249 14 6 0.000000741 0.000001260 -0.000003187 15 6 0.000000723 -0.000001033 -0.000001930 16 6 0.000000544 -0.000001853 -0.000000908 17 6 -0.000000012 0.000001369 -0.000000047 18 6 0.000000493 -0.000000522 -0.000001273 19 6 -0.000000101 -0.000002096 -0.000001167 20 6 -0.000000022 0.000001365 -0.000000239 21 6 -0.000001185 -0.000003439 0.000003093 22 6 0.000000428 -0.000002584 -0.000001649 23 6 0.000000567 -0.000000279 -0.000000400 24 6 0.000000085 0.000000626 -0.000000928 25 6 -0.000001152 -0.000000798 0.000005187 26 6 0.000000264 0.000000060 -0.000001032 27 6 -0.000000037 0.000002614 -0.000000235 28 6 -0.000000176 0.000001209 -0.000000520 29 6 0.000000014 0.000003805 0.000000319 30 6 -0.000000242 0.000003191 -0.000000096 31 6 0.000000233 0.000004443 0.000000510 32 1 0.000000602 -0.000002123 -0.000002514 33 1 -0.000000281 -0.000001768 0.000001452 34 1 -0.000000043 -0.000003157 0.000000874 35 1 0.000000588 0.000002292 -0.000002647 36 1 0.000000733 0.000001339 -0.000003515 37 1 0.000001113 0.000000728 -0.000004701 38 1 -0.000000293 0.000001576 0.000002012 39 1 -0.000000145 0.000002617 0.000000343 40 1 0.000000532 -0.000003331 -0.000001305 41 1 -0.000000123 0.000002707 0.000000021 42 1 -0.000000663 -0.000004474 0.000003236 43 1 0.000000507 -0.000003454 -0.000001617 44 1 -0.000001656 0.000000392 0.000006434 45 1 0.000000337 -0.000001494 -0.000001113 46 1 -0.000000053 0.000003127 -0.000000365 47 1 0.000000123 0.000000697 -0.000000402 48 1 -0.000000270 0.000005346 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006434 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000101 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 21 DE= -1.63D-10 DEPred=-5.23D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 2.20D-04 DXMaxT set to 2.35D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00130 0.00249 0.00341 0.00415 0.00601 Eigenvalues --- 0.00734 0.00926 0.01381 0.01391 0.01584 Eigenvalues --- 0.01807 0.01854 0.01915 0.02106 0.02118 Eigenvalues --- 0.02179 0.02186 0.02196 0.02221 0.02225 Eigenvalues --- 0.02229 0.02244 0.02256 0.02259 0.02285 Eigenvalues --- 0.02296 0.02316 0.02318 0.02331 0.02442 Eigenvalues --- 0.02505 0.02535 0.02718 0.03066 0.03677 Eigenvalues --- 0.03969 0.04923 0.05241 0.05571 0.05676 Eigenvalues --- 0.05746 0.05783 0.06023 0.06224 0.06541 Eigenvalues --- 0.07745 0.08306 0.08816 0.09204 0.12651 Eigenvalues --- 0.15043 0.15428 0.15969 0.15988 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16049 0.16080 0.16124 0.16804 0.16996 Eigenvalues --- 0.18211 0.19020 0.19865 0.21969 0.22338 Eigenvalues --- 0.22701 0.22979 0.23348 0.24020 0.24154 Eigenvalues --- 0.24628 0.24664 0.24761 0.24968 0.25063 Eigenvalues --- 0.25092 0.25532 0.25977 0.27351 0.27498 Eigenvalues --- 0.28815 0.29251 0.29670 0.30072 0.32051 Eigenvalues --- 0.32764 0.33230 0.33384 0.34799 0.34972 Eigenvalues --- 0.34996 0.35067 0.35324 0.35478 0.35886 Eigenvalues --- 0.35930 0.35939 0.36014 0.36025 0.36053 Eigenvalues --- 0.36151 0.36182 0.36425 0.36499 0.36558 Eigenvalues --- 0.37041 0.41468 0.42149 0.42902 0.43387 Eigenvalues --- 0.43963 0.44674 0.45612 0.46088 0.46669 Eigenvalues --- 0.47168 0.47301 0.47987 0.48121 0.48382 Eigenvalues --- 0.48698 0.49163 0.49615 0.51285 0.52974 Eigenvalues --- 0.53568 0.54047 0.55929 0.56659 0.61063 Eigenvalues --- 0.65549 0.66372 1.29036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.71745492D-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: 0.34274 0.65726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 -0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55121 0.00000 -0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 -0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 -0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 -0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 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-0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.048433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575622 2.602836 2 9 0 -3.555518 -0.939201 1.736267 3 9 0 -6.925965 -0.954086 -1.501463 4 8 0 -0.782211 0.310134 -1.217516 5 7 0 -2.177660 1.986195 0.806228 6 7 0 1.561674 -1.046287 0.238705 7 7 0 -1.968582 2.726215 -0.303403 8 7 0 -3.789716 3.459433 0.799832 9 7 0 8.652814 0.785402 -1.743757 10 6 0 -1.501968 -0.187023 -0.117412 11 6 0 -0.865045 -1.549577 0.272163 12 6 0 -1.371994 0.812379 1.051561 13 6 0 -2.968248 -0.396568 -0.486171 14 6 0 -0.773324 -2.476914 -0.936306 15 6 0 0.490030 -1.368827 0.889335 16 6 0 -3.929121 -0.765148 0.447860 17 6 0 -3.408117 -0.224612 -1.795763 18 6 0 2.653995 -0.937606 1.067521 19 6 0 -5.261123 -0.958812 0.142361 20 6 0 -4.735923 -0.409045 -2.155699 21 6 0 -3.272550 2.426778 1.439580 22 6 0 2.394061 -1.187740 2.387592 23 6 0 -5.639514 -0.773204 -1.175249 24 6 0 3.949910 -0.572970 0.485802 25 6 0 -2.960307 3.596855 -0.258810 26 6 0 5.119903 -0.547958 1.251943 27 6 0 4.023276 -0.240679 -0.870659 28 6 0 6.329634 -0.198259 0.684516 29 6 0 5.228544 0.109738 -1.449161 30 6 0 6.390549 0.133374 -0.673012 31 6 0 7.638643 0.493290 -1.263954 32 1 0 -1.521599 -1.989191 1.023943 33 1 0 -0.327887 1.109788 1.131712 34 1 0 -1.694870 0.379523 1.993340 35 1 0 -0.095307 -2.053750 -1.672948 36 1 0 -1.753101 -2.610037 -1.391981 37 1 0 -0.396289 -3.451828 -0.632674 38 1 0 -1.016369 1.248810 -1.307206 39 1 0 -2.679281 0.054709 -2.541714 40 1 0 -5.972493 -1.239942 0.903190 41 1 0 -5.070501 -0.274786 -3.173310 42 1 0 -3.641595 1.975416 2.345291 43 1 0 3.068411 -1.165652 3.226090 44 1 0 -3.080722 4.355168 -1.014035 45 1 0 5.090447 -0.809622 2.300157 46 1 0 3.118793 -0.260836 -1.459959 47 1 0 7.229053 -0.182730 1.282666 48 1 0 5.277284 0.366119 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524686 4.239918 6.278900 0.000000 5 N 4.943247 3.364730 6.042937 2.975231 0.000000 6 N 2.557740 5.332898 8.664681 3.074778 4.847747 7 N 5.856316 4.484851 6.289325 2.842627 1.350045 8 N 7.009586 4.503303 5.883126 4.799257 2.183849 9 N 9.330413 12.811253 15.677464 9.461634 11.191224 10 C 3.789590 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123268 6.343116 2.384225 3.809182 12 C 3.546231 2.881775 6.362776 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411027 2.823630 14 C 3.953792 4.153049 6.363442 2.801213 4.992788 15 C 1.744154 4.155518 7.802878 2.979317 4.287150 16 C 5.207231 1.352725 3.580032 3.719241 3.281148 17 C 6.196129 3.606605 3.604718 2.741478 3.629332 18 C 2.534165 6.245421 9.918447 4.311122 5.653475 19 C 6.516561 2.334526 2.339632 4.849757 4.315268 20 C 7.348907 4.101441 2.349761 4.126650 4.588561 21 C 5.786602 3.390856 5.781645 4.212141 1.339416 22 C 1.711088 5.990282 10.101595 5.032806 5.785776 23 C 7.458875 3.584344 1.339436 4.976826 4.850254 24 C 3.972556 7.617692 11.062510 5.106284 6.648241 25 C 6.974720 4.991033 6.162929 4.057801 2.083522 26 C 4.695918 8.697734 12.363217 6.455192 7.737895 27 C 4.961598 8.045005 10.990575 4.849373 6.798715 28 C 6.066680 9.968521 13.455879 7.379332 8.784117 29 C 6.276377 9.402498 12.201087 6.018554 7.966161 30 C 6.750103 10.289766 13.386502 7.195570 8.890180 31 C 8.173334 11.677440 14.638276 8.422975 10.142693 32 H 2.790241 2.397230 6.054444 3.295106 4.035035 33 H 3.243327 3.870587 7.397826 2.522842 2.072605 34 H 3.182743 2.295023 6.430904 3.338766 2.055169 35 H 4.383052 4.983777 6.920734 2.503438 5.177226 36 H 4.821980 3.978233 5.432557 3.082282 5.112506 37 H 3.909371 4.680375 7.044869 3.826661 5.900493 38 H 5.133796 4.527405 6.309819 0.971590 2.521693 39 H 6.389518 4.478478 4.487105 2.327577 3.897560 40 H 6.933891 2.574147 2.602533 5.817143 4.981779 41 H 8.296692 5.180788 2.588294 4.749388 5.414544 42 H 5.646902 2.978810 5.845218 4.862390 2.124132 43 H 2.443594 6.793179 11.058122 6.062250 6.581120 44 H 7.928758 5.984975 6.573558 4.656915 3.121043 45 H 4.426277 8.665302 12.604258 6.936569 7.929299 46 H 4.887393 7.431182 10.068738 3.950015 6.183621 47 H 6.765476 10.820581 14.446830 8.406795 9.665272 48 H 7.096328 9.881673 12.314805 6.193473 8.313591 6 7 8 9 10 6 N 0.000000 7 N 5.195032 0.000000 8 N 7.018102 2.251947 0.000000 9 N 7.587458 10.892908 12.978323 0.000000 10 C 3.201727 2.956227 4.401338 10.330063 0.000000 11 C 2.478584 4.453253 5.824287 10.005284 1.553703 12 C 3.566761 2.419630 3.593834 10.407272 1.543436 13 C 4.633333 3.283978 4.146970 11.748518 1.526391 14 C 2.979859 5.376036 6.881353 10.007336 2.538722 15 C 1.294515 4.923085 6.452623 8.843355 2.525521 16 C 5.501964 4.074031 4.241510 12.865166 2.558287 17 C 5.432590 3.606492 4.522712 12.103260 2.540016 18 C 1.375469 6.055678 7.805577 6.845281 4.386282 19 C 6.824037 4.961750 4.702999 14.149112 3.846347 20 C 6.767494 4.573733 4.959395 13.448223 3.829148 21 C 6.072397 2.197268 1.320271 12.451589 3.520106 22 C 2.308807 6.449275 7.896600 7.754568 4.738725 23 C 7.343769 5.146046 5.023735 14.388297 4.310675 24 C 2.447194 6.821731 8.732738 5.378979 5.498708 25 C 6.500353 1.320424 1.351861 12.040511 4.057644 26 C 3.733093 7.961528 9.779822 4.820116 6.771601 27 C 2.817655 6.710187 8.804784 4.821594 5.576610 28 C 4.863265 8.853752 10.760728 3.501609 7.872560 29 C 4.198955 7.743212 9.879648 3.502705 6.867416 30 C 5.053797 8.759824 10.810631 2.586403 7.918533 31 C 6.446538 9.909964 11.986018 1.159346 9.237324 32 H 3.318469 4.919013 5.906106 10.903083 2.133280 33 H 3.002759 2.713719 4.197052 9.435387 2.149534 34 H 3.964436 3.294983 3.911354 11.009323 2.193960 35 H 2.723047 5.313462 7.082266 9.197577 2.807678 36 H 4.011507 5.450415 6.766854 10.951522 2.749289 37 H 3.221730 6.383474 7.831536 10.053601 3.485250 38 H 3.782012 2.024119 4.125278 9.690120 1.926923 39 H 5.189279 3.556976 4.898076 11.383630 2.705871 40 H 7.565891 5.763469 5.182598 15.000265 4.704876 41 H 7.498187 5.183076 5.600952 13.838245 4.699004 42 H 6.375139 3.221529 2.147717 13.011109 3.913956 43 H 3.347981 7.278410 8.620444 7.726031 5.746745 44 H 7.231660 2.096506 2.143625 12.286236 4.891615 45 H 4.093633 8.313275 9.966599 5.620303 7.049269 46 H 2.434546 6.011779 8.165449 5.639197 4.812412 47 H 5.827073 9.776200 11.615153 3.481898 8.842566 48 H 4.825739 7.930127 10.131724 3.483993 7.206198 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057475 0.000000 15 C 1.499933 2.872475 3.846686 2.481307 0.000000 16 C 3.167769 3.064628 1.389799 3.847742 4.481989 17 C 3.535402 3.650808 1.392152 3.571228 4.869757 18 C 3.659337 4.389908 5.858012 4.258088 2.213695 19 C 4.437494 4.369106 2.443041 4.858857 5.813935 20 C 4.709461 4.805664 2.431492 4.633054 6.124051 21 C 4.792739 2.523679 3.431093 5.994762 5.372746 22 C 3.902273 4.468627 6.135048 4.768920 2.429588 23 C 5.049090 5.067986 2.784303 5.161349 6.495274 24 C 4.917641 5.528285 6.988330 5.287375 3.573093 25 C 5.581918 3.463107 3.999898 6.490960 6.154759 26 C 6.146772 6.635918 8.274186 6.575670 4.716040 27 C 5.187960 5.823470 7.003823 5.292677 4.105377 28 C 7.332087 7.776323 9.373391 7.633567 5.959291 29 C 6.545846 7.093266 8.268681 6.555624 5.487096 30 C 7.507950 7.980744 9.375651 7.629155 6.285989 31 C 8.879508 9.308868 10.672532 8.926963 7.694596 32 H 1.090641 2.805697 2.628628 2.154151 2.109413 33 H 2.845977 1.088594 3.443568 4.164078 2.621310 34 H 2.715232 1.085616 2.893404 4.194199 3.008212 35 H 2.151777 4.155428 3.522568 1.086930 2.716070 36 H 2.163931 4.222449 2.682633 1.088727 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727813 38 H 3.216873 2.425020 2.681641 3.752021 3.734442 39 H 3.712558 3.898036 2.124243 3.552340 4.882938 40 H 5.155589 5.039705 3.415712 5.652009 6.463823 41 H 5.584106 5.719302 3.413944 5.321587 6.972913 42 H 4.942941 2.859629 3.754581 6.230498 5.511270 43 H 4.934081 5.325259 7.128367 5.814110 3.485649 44 H 6.436578 4.442723 4.782289 7.211621 7.009793 45 H 6.334680 6.778866 8.536790 6.902055 4.844271 46 H 4.531232 5.256110 6.165935 4.509301 3.695568 47 H 8.270659 8.661505 10.351786 8.615403 6.853902 48 H 7.004956 7.550381 8.521511 6.865143 6.115459 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742104 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388034 8.079568 2.420570 0.000000 21 C 3.406316 4.185175 6.825061 4.135145 4.807222 22 C 6.627501 7.217572 1.368473 7.980934 8.490260 23 C 2.357964 2.380151 8.592982 1.383375 1.382161 24 C 7.881466 7.711515 1.466544 9.225506 9.080093 25 C 4.523832 4.143231 7.337634 5.119453 4.774750 26 C 9.087275 9.062020 2.503306 10.448238 10.429220 27 C 8.078006 7.488771 2.473293 9.367070 8.854561 28 C 10.277132 10.048696 3.768773 11.628329 11.426190 29 C 9.392920 8.650077 3.749522 10.663388 10.002946 30 C 10.419179 9.869275 4.258907 11.731119 11.237925 31 C 11.761256 11.082830 5.685944 13.057193 12.439426 32 H 2.761578 3.824060 4.306195 3.977802 4.789453 33 H 4.117272 4.454049 3.617674 5.440105 5.704797 34 H 2.947992 4.202083 4.637305 4.235024 5.204264 35 H 4.566887 3.786231 4.039135 5.583896 4.947062 36 H 3.394657 2.931274 5.316830 4.169768 3.784819 37 H 4.568009 4.564955 4.303046 5.521089 5.514577 38 H 3.952266 2.851337 4.887874 4.999278 4.159749 39 H 3.342427 1.079660 6.515758 3.859714 2.143327 40 H 2.146654 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836958 3.390856 1.079583 42 H 3.345684 4.694993 7.053570 4.010669 5.209809 43 H 7.539524 8.249242 2.209789 8.884441 9.510191 44 H 5.392083 4.657539 8.076714 5.859163 5.171152 45 H 9.207909 9.452216 2.733508 10.575128 10.796881 46 H 7.318962 6.535644 2.657482 8.560233 7.886862 47 H 11.204507 11.073748 4.641905 12.566109 12.451274 48 H 9.732066 8.733709 4.614226 10.944524 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762324 8.797954 0.000000 24 C 7.878586 2.532866 9.734281 0.000000 25 C 2.085930 7.652779 5.207247 8.105120 0.000000 26 C 8.906040 3.021463 11.032092 1.398743 9.206065 27 C 8.104420 3.763969 9.682245 1.398494 7.991962 28 C 9.983131 4.400941 12.126409 2.417226 10.079472 29 C 9.272654 4.943522 10.907304 2.417659 8.979654 30 C 10.153730 5.204282 12.074624 2.792578 9.980269 31 C 11.406210 6.607972 13.338716 4.219634 11.089642 32 H 4.768581 4.223062 4.824136 5.677384 5.909250 33 H 3.240415 3.776886 6.089426 4.642027 3.879263 34 H 2.643290 4.396715 5.189312 5.919751 4.126104 35 H 6.313307 4.840962 5.711894 4.818370 6.491329 36 H 5.974610 5.788528 4.304083 6.340351 6.423934 37 H 6.864774 4.694055 5.912768 5.331815 7.509853 38 H 3.744703 5.587426 5.047715 5.585489 3.223560 39 H 4.672193 7.181958 3.363873 7.314780 4.223438 40 H 4.585001 8.497376 2.156068 9.953550 5.815334 41 H 5.640020 9.352903 2.136455 9.738882 5.285530 42 H 1.077141 6.814432 4.892932 8.220883 3.142381 43 H 7.503663 1.076251 9.764925 2.938961 8.436316 44 H 3.126614 8.501066 5.733551 8.715838 1.076988 45 H 9.008584 2.724172 11.278822 2.156087 9.527852 46 H 7.515309 4.023435 8.777900 2.138731 7.299315 47 H 10.822100 5.060440 13.114497 3.397067 10.976542 48 H 9.635714 5.881503 11.055452 3.397677 9.127295 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114937 8.060057 7.489070 8.365825 33 H 5.695700 4.976531 6.799526 6.207650 7.024798 34 H 6.917443 6.425288 8.151044 7.736747 8.517278 35 H 6.166102 4.570954 7.090864 5.751012 6.917348 36 H 7.647267 6.265155 8.686721 7.492917 8.623356 37 H 6.512497 5.468150 7.586747 6.707469 7.675706 38 H 6.887050 5.273251 7.747563 6.349533 7.517236 39 H 8.693809 6.914040 9.572518 7.983132 9.260672 40 H 11.119430 10.201003 12.348087 11.524687 12.538549 41 H 11.113138 9.380839 12.035438 10.449444 11.737707 42 H 9.182956 8.602538 10.339655 9.826392 10.637067 43 H 2.913319 4.307052 4.246296 5.305730 5.284607 44 H 9.819651 8.462219 10.591203 9.341140 10.375202 45 H 1.080781 3.393615 2.125946 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341755 3.322685 0.000000 34 H 9.886221 2.565260 1.773227 0.000000 35 H 8.152832 3.051508 4.234169 4.681996 0.000000 36 H 9.892012 2.505142 4.715651 4.516775 1.771068 37 H 8.973439 2.479922 4.891429 4.823019 1.768440 38 H 8.688033 4.021711 2.538041 3.479889 3.448047 39 H 10.405988 4.269855 4.487349 4.652019 3.446342 40 H 13.891135 4.515132 6.118418 4.702037 6.468392 41 H 12.874701 5.757675 6.553064 6.206229 5.492573 42 H 11.935959 4.685984 3.633559 2.541748 6.704967 43 H 6.618128 5.157117 4.593352 5.157139 5.899017 44 H 11.396550 6.843618 4.766006 5.174035 7.100781 45 H 4.570970 6.836611 5.865810 6.895558 6.650222 46 H 4.586521 5.539875 4.524927 5.958749 3.686508 47 H 2.666466 8.938912 7.668164 8.969815 8.116811 48 H 2.667199 8.010819 6.718819 8.293323 5.949829 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929461 4.789101 0.000000 39 H 3.046401 4.599161 2.390641 0.000000 40 H 4.994821 6.192364 5.970168 4.938494 0.000000 41 H 4.430764 6.196506 4.715896 2.495078 4.285203 42 H 6.209669 6.989654 4.556369 5.338349 4.225075 43 H 6.830799 5.667522 6.562456 8.233639 9.334845 44 H 7.100668 8.264430 3.741251 4.581365 6.583566 45 H 7.981699 6.759217 7.385350 9.195621 11.159092 46 H 5.409133 4.818986 4.404762 5.906558 9.444290 47 H 9.681150 8.514773 8.760350 10.623434 13.249246 48 H 7.714020 7.088294 6.465766 7.962779 11.861786 41 42 43 44 45 41 H 0.000000 42 H 6.128632 0.000000 43 H 10.391720 7.460985 0.000000 44 H 5.482532 4.154861 9.288162 0.000000 45 H 11.553776 9.165535 2.252274 10.218948 0.000000 46 H 8.366619 8.073636 4.772870 7.742114 4.281011 47 H 13.082173 11.133632 4.696166 11.496035 2.449881 48 H 10.389614 10.275669 6.323410 9.379210 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939323737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541083428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -0.000002 0.000003 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1603 750. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000204 -0.000002972 -0.000001880 2 9 0.000000462 -0.000003747 -0.000000782 3 9 0.000000443 -0.000000245 -0.000000915 4 8 0.000000218 0.000001339 0.000000274 5 7 -0.000000521 -0.000002037 0.000003336 6 7 0.000000011 0.000000503 -0.000000997 7 7 -0.000001358 -0.000000364 0.000003437 8 7 -0.000001122 -0.000003060 0.000004975 9 7 -0.000000630 0.000005176 0.000000838 10 6 -0.000000217 -0.000000294 0.000000028 11 6 0.000000628 -0.000000613 -0.000001927 12 6 -0.000000109 -0.000001980 0.000001566 13 6 -0.000000018 -0.000000367 -0.000000059 14 6 0.000000701 0.000000959 -0.000003442 15 6 0.000001036 -0.000001326 -0.000002289 16 6 0.000000241 -0.000001922 -0.000001081 17 6 -0.000000277 0.000001311 -0.000000387 18 6 0.000000183 -0.000000729 -0.000001248 19 6 0.000000194 -0.000001997 -0.000000987 20 6 0.000000250 0.000001273 -0.000000102 21 6 -0.000000880 -0.000002962 0.000003701 22 6 0.000000645 -0.000002789 -0.000001635 23 6 -0.000000084 -0.000000320 -0.000000844 24 6 0.000000315 0.000000718 -0.000000785 25 6 -0.000001017 -0.000000191 0.000005846 26 6 0.000000447 0.000000068 -0.000000987 27 6 -0.000000058 0.000002787 -0.000000838 28 6 -0.000000341 0.000001065 -0.000000082 29 6 -0.000000245 0.000003647 0.000000482 30 6 -0.000000076 0.000003100 -0.000000395 31 6 0.000000089 0.000004872 0.000000681 32 1 0.000000467 -0.000002056 -0.000002358 33 1 -0.000000414 -0.000001636 0.000001589 34 1 -0.000000060 -0.000003373 0.000000608 35 1 0.000000586 0.000002336 -0.000002725 36 1 0.000000883 0.000001337 -0.000003359 37 1 0.000001144 0.000000754 -0.000004745 38 1 -0.000000358 0.000001633 0.000001994 39 1 -0.000000121 0.000002633 0.000000523 40 1 0.000000513 -0.000003325 -0.000001277 41 1 -0.000000249 0.000002694 -0.000000017 42 1 -0.000000746 -0.000004520 0.000003065 43 1 0.000000588 -0.000003419 -0.000001660 44 1 -0.000001571 0.000000360 0.000006353 45 1 0.000000315 -0.000001499 -0.000001129 46 1 0.000000010 0.000003107 -0.000000276 47 1 0.000000173 0.000000712 -0.000000398 48 1 -0.000000275 0.000005359 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000126 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= -6.00D-11 DEPred=-7.05D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.75D-04 DXMaxT set to 2.35D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00128 0.00259 0.00318 0.00411 0.00606 Eigenvalues --- 0.00750 0.00936 0.01392 0.01410 0.01591 Eigenvalues --- 0.01797 0.01853 0.01918 0.02106 0.02118 Eigenvalues --- 0.02179 0.02184 0.02191 0.02221 0.02225 Eigenvalues --- 0.02229 0.02243 0.02256 0.02260 0.02284 Eigenvalues --- 0.02297 0.02316 0.02318 0.02331 0.02442 Eigenvalues --- 0.02509 0.02537 0.02970 0.03095 0.03903 Eigenvalues --- 0.04401 0.04919 0.05188 0.05572 0.05673 Eigenvalues --- 0.05753 0.05958 0.06056 0.06368 0.06532 Eigenvalues --- 0.07805 0.08307 0.08629 0.09181 0.12601 Eigenvalues --- 0.15113 0.15356 0.15920 0.15976 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16018 0.16054 0.16144 0.16697 0.16989 Eigenvalues --- 0.18113 0.19066 0.19968 0.22004 0.22261 Eigenvalues --- 0.22724 0.22893 0.23287 0.23915 0.24149 Eigenvalues --- 0.24631 0.24691 0.24771 0.24963 0.25011 Eigenvalues --- 0.25068 0.25434 0.25956 0.27340 0.27445 Eigenvalues --- 0.28809 0.29392 0.29677 0.30228 0.31958 Eigenvalues --- 0.32579 0.33163 0.33376 0.34874 0.34963 Eigenvalues --- 0.34990 0.35078 0.35345 0.35472 0.35864 Eigenvalues --- 0.35934 0.35956 0.35972 0.36031 0.36084 Eigenvalues --- 0.36148 0.36218 0.36420 0.36509 0.36529 Eigenvalues --- 0.36838 0.41356 0.42159 0.42897 0.43296 Eigenvalues --- 0.43941 0.44641 0.45651 0.45993 0.46821 Eigenvalues --- 0.47218 0.47317 0.48016 0.48121 0.48348 Eigenvalues --- 0.48531 0.49195 0.49614 0.51016 0.52818 Eigenvalues --- 0.53506 0.53790 0.55942 0.56829 0.61072 Eigenvalues --- 0.65719 0.66221 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.90632054D-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= 1.27590759D-03 Quartic linear search produced a step of -0.12451. Iteration 1 RMS(Cart)= 0.00001550 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 -0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R28 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 -0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03550 0.00000 -0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 -0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 -0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 -0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 -0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 -0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 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0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 -0.00000 0.00000 -0.00000 2.12507 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 -0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 -0.00000 0.00000 0.00000 2.09609 A84 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00001 3.14186 D1 0.00554 -0.00000 -0.00000 -0.00001 -0.00001 0.00553 D2 -3.12914 -0.00000 -0.00000 0.00000 0.00000 -3.12914 D3 -0.00502 0.00000 0.00000 0.00000 0.00001 -0.00501 D4 3.13656 0.00000 -0.00000 -0.00000 -0.00000 3.13656 D5 -2.88134 0.00000 -0.00000 0.00001 0.00001 -2.88133 D6 -0.80445 -0.00000 -0.00000 0.00001 0.00001 -0.80445 D7 1.31888 0.00000 -0.00000 0.00001 0.00001 1.31889 D8 3.02608 0.00000 0.00000 -0.00000 0.00000 3.02608 D9 0.01505 0.00000 -0.00000 0.00000 0.00000 0.01506 D10 -1.01361 -0.00000 0.00000 -0.00001 -0.00001 -1.01362 D11 1.06097 0.00000 0.00000 -0.00001 -0.00001 1.06096 D12 3.12928 0.00000 0.00000 -0.00001 -0.00001 3.12927 D13 1.96715 -0.00000 0.00001 -0.00002 -0.00001 1.96713 D14 -2.24146 -0.00000 0.00001 -0.00002 -0.00001 -2.24147 D15 -0.17315 -0.00000 0.00001 -0.00002 -0.00001 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 -0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 -0.00000 0.00001 0.00000 -3.01523 D19 0.13187 -0.00000 -0.00000 0.00001 0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00436 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 -0.00000 -0.00000 -0.00001 -0.00001 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 -0.00000 -0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00001 -0.00813 D29 3.13902 -0.00000 -0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 -0.00000 -0.00000 -0.00000 -0.91702 D31 1.23542 -0.00000 -0.00000 -0.00000 -0.00000 1.23542 D32 -2.99780 -0.00000 -0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97827 -0.00000 -0.00000 0.00000 -0.00000 -2.97827 D34 -0.82583 0.00000 -0.00000 0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 -0.00000 0.00000 -0.00000 1.22413 D36 1.17781 0.00000 -0.00000 0.00000 -0.00000 1.17781 D37 -2.95293 0.00000 -0.00000 0.00000 -0.00000 -2.95294 D38 -0.90297 0.00000 -0.00000 0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00001 0.00001 1.28849 D40 -0.79375 0.00000 0.00000 0.00001 0.00001 -0.79374 D41 -2.89749 0.00000 0.00000 0.00001 0.00001 -2.89748 D42 -2.94915 0.00000 0.00000 0.00001 0.00001 -2.94915 D43 1.25180 0.00000 0.00000 0.00001 0.00001 1.25181 D44 -0.85193 0.00000 0.00000 0.00001 0.00001 -0.85192 D45 -0.83397 0.00000 0.00000 0.00000 0.00001 -0.83396 D46 -2.91620 -0.00000 0.00000 0.00001 0.00001 -2.91620 D47 1.26325 -0.00000 0.00000 0.00001 0.00001 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 0.00000 0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12748 -0.00000 -0.00000 -0.00000 -0.00000 1.12748 D55 -0.97145 -0.00000 -0.00000 -0.00000 -0.00000 -0.97145 D56 -3.06654 -0.00000 -0.00000 -0.00000 -0.00000 -3.06654 D57 -1.03906 0.00000 -0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13799 0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D59 1.05010 0.00000 -0.00000 -0.00000 -0.00000 1.05010 D60 -3.11158 -0.00000 -0.00000 -0.00000 -0.00000 -3.11158 D61 1.07268 -0.00000 -0.00000 -0.00000 -0.00000 1.07268 D62 -1.02241 -0.00000 -0.00000 -0.00000 -0.00000 -1.02242 D63 1.84895 -0.00000 -0.00000 -0.00000 -0.00000 1.84895 D64 -1.28494 0.00000 -0.00000 0.00001 0.00001 -1.28493 D65 -2.27319 -0.00000 -0.00000 -0.00000 -0.00000 -2.27319 D66 0.87611 0.00000 -0.00000 0.00000 0.00000 0.87611 D67 -0.18246 -0.00000 -0.00000 -0.00000 -0.00000 -0.18246 D68 2.96683 0.00000 -0.00000 0.00001 0.00001 2.96684 D69 0.00611 -0.00000 -0.00000 0.00000 0.00000 0.00612 D70 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D74 0.00691 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00000 0.00002 0.00002 -3.05220 D90 0.08926 0.00000 0.00000 0.00002 0.00002 0.08929 D91 0.09310 0.00000 0.00000 0.00003 0.00003 0.09313 D92 -3.04860 0.00000 0.00000 0.00003 0.00003 -3.04857 D93 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 -0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D107 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.010559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575611 2.602843 2 9 0 -3.555516 -0.939187 1.736267 3 9 0 -6.925961 -0.954085 -1.501467 4 8 0 -0.782203 0.310125 -1.217518 5 7 0 -2.177656 1.986196 0.806224 6 7 0 1.561671 -1.046290 0.238710 7 7 0 -1.968578 2.726218 -0.303404 8 7 0 -3.789719 3.459426 0.799826 9 7 0 8.652805 0.785410 -1.743764 10 6 0 -1.501964 -0.187025 -0.117413 11 6 0 -0.865046 -1.549578 0.272169 12 6 0 -1.371988 0.812381 1.051556 13 6 0 -2.968244 -0.396567 -0.486173 14 6 0 -0.773329 -2.476922 -0.936295 15 6 0 0.490029 -1.368829 0.889341 16 6 0 -3.929119 -0.765141 0.447859 17 6 0 -3.408112 -0.224619 -1.795767 18 6 0 2.653994 -0.937607 1.067525 19 6 0 -5.261121 -0.958804 0.142360 20 6 0 -4.735917 -0.409052 -2.155702 21 6 0 -3.272551 2.426772 1.439574 22 6 0 2.394059 -1.187736 2.387596 23 6 0 -5.639510 -0.773203 -1.175252 24 6 0 3.949907 -0.572971 0.485804 25 6 0 -2.960305 3.596855 -0.258811 26 6 0 5.119906 -0.547983 1.251936 27 6 0 4.023265 -0.240653 -0.870651 28 6 0 6.329635 -0.198281 0.684508 29 6 0 5.228532 0.109767 -1.449154 30 6 0 6.390543 0.133379 -0.673013 31 6 0 7.638635 0.493299 -1.263957 32 1 0 -1.521603 -1.989186 1.023952 33 1 0 -0.327880 1.109792 1.131701 34 1 0 -1.694858 0.379527 1.993338 35 1 0 -0.095313 -2.053761 -1.672941 36 1 0 -1.753107 -2.610046 -1.391968 37 1 0 -0.396293 -3.451834 -0.632660 38 1 0 -1.016351 1.248804 -1.307209 39 1 0 -2.679274 0.054696 -2.541718 40 1 0 -5.972491 -1.239928 0.903190 41 1 0 -5.070495 -0.274798 -3.173314 42 1 0 -3.641598 1.975406 2.345281 43 1 0 3.068409 -1.165643 3.226095 44 1 0 -3.080720 4.355170 -1.014035 45 1 0 5.090454 -0.809670 2.300145 46 1 0 3.118778 -0.260792 -1.459945 47 1 0 7.229059 -0.182771 1.282653 48 1 0 5.277267 0.366169 -2.497540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719012 4.673654 0.000000 4 O 4.524682 4.239917 6.278902 0.000000 5 N 4.943239 3.364720 6.042937 2.975237 0.000000 6 N 2.557740 5.332894 8.664676 3.074770 4.847743 7 N 5.856311 4.484844 6.289326 2.842639 1.350046 8 N 7.009576 4.503284 5.883114 4.799263 2.183849 9 N 9.330413 12.811243 15.677451 9.461617 11.191211 10 C 3.789587 2.866872 5.650109 1.405505 2.456126 11 C 2.830834 3.123266 6.343113 2.384225 3.809180 12 C 3.546224 2.881773 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363437 2.801214 4.992788 15 C 1.744154 4.155516 7.802876 2.979314 4.287148 16 C 5.207229 1.352726 3.580032 3.719242 3.281143 17 C 6.196128 3.606605 3.604718 2.741482 3.629336 18 C 2.534165 6.245417 9.918443 4.311114 5.653471 19 C 6.516559 2.334526 2.339633 4.849759 4.315263 20 C 7.348905 4.101441 2.349761 4.126653 4.588565 21 C 5.786592 3.390837 5.781636 4.212145 1.339416 22 C 1.711089 5.990280 10.101593 5.032801 5.785772 23 C 7.458873 3.584344 1.339436 4.976828 4.850254 24 C 3.972556 7.617687 11.062504 5.106273 6.648235 25 C 6.974713 4.991021 6.162928 4.057812 2.083522 26 C 4.695919 8.697733 12.363214 6.455187 7.737902 27 C 4.961597 8.044992 10.990563 4.849350 6.798690 28 C 6.066681 9.968518 13.455874 7.379324 8.784119 29 C 6.276376 9.402484 12.201074 6.018532 7.966136 30 C 6.750103 10.289758 13.386492 7.195554 8.890168 31 C 8.173335 11.677431 14.638265 8.422958 10.142680 32 H 2.790242 2.397227 6.054441 3.295107 4.035030 33 H 3.243326 3.870588 7.397826 2.522837 2.072604 34 H 3.182729 2.295025 6.430911 3.338766 2.055169 35 H 4.383055 4.983772 6.920725 2.503435 5.177225 36 H 4.821981 3.978229 5.432551 3.082286 5.112507 37 H 3.909374 4.680375 7.044866 3.826660 5.900492 38 H 5.133787 4.527407 6.309829 0.971590 2.521701 39 H 6.389516 4.478478 4.487105 2.327580 3.897567 40 H 6.933888 2.574147 2.602534 5.817144 4.981772 41 H 8.296690 5.180788 2.588292 4.749392 5.414549 42 H 5.646889 2.978784 5.845205 4.862390 2.124133 43 H 2.443595 6.793177 11.058120 6.062244 6.581114 44 H 7.928753 5.984965 6.573557 4.656928 3.121043 45 H 4.426279 8.665307 12.604259 6.936570 7.929318 46 H 4.887390 7.431164 10.068722 3.949983 6.183582 47 H 6.765478 10.820582 14.446827 8.406790 9.665282 48 H 7.096327 9.881656 12.314787 6.193445 8.313556 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587456 10.892894 12.978313 0.000000 10 C 3.201722 2.956232 4.401335 10.330052 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553702 12 C 3.566754 2.419631 3.593834 10.407257 1.543436 13 C 4.633328 3.283980 4.146962 11.748505 1.526391 14 C 2.979861 5.376043 6.881348 10.007337 2.538721 15 C 1.294515 4.923088 6.452619 8.843353 2.525520 16 C 5.501960 4.074028 4.241494 12.865155 2.558287 17 C 5.432586 3.606500 4.522710 12.103246 2.540017 18 C 1.375469 6.055678 7.805575 6.845281 4.386278 19 C 6.824033 4.961747 4.702982 14.149101 3.846347 20 C 6.767489 4.573740 4.959391 13.448208 3.829148 21 C 6.072391 2.197268 1.320271 12.451579 3.520102 22 C 2.308807 6.449273 7.896597 7.754569 4.738723 23 C 7.343765 5.146048 5.023724 14.388285 4.310675 24 C 2.447193 6.821727 8.732734 5.378979 5.498702 25 C 6.500353 1.320424 1.351861 12.040499 4.057647 26 C 3.733091 7.961538 9.779834 4.820117 6.771600 27 C 2.817655 6.710163 8.804760 4.821594 5.576594 28 C 4.863263 8.853757 10.760737 3.501610 7.872557 29 C 4.198954 7.743187 9.879624 3.502704 6.867400 30 C 5.053796 8.759813 10.810623 2.586403 7.918523 31 C 6.446537 9.909951 11.986008 1.159346 9.237313 32 H 3.318469 4.919014 5.906095 10.903082 2.133280 33 H 3.002753 2.713716 4.197053 9.435371 2.149533 34 H 3.964424 3.294983 3.911354 11.009305 2.193960 35 H 2.723051 5.313469 7.082262 9.197579 2.807675 36 H 4.011509 5.450423 6.766848 10.951524 2.749290 37 H 3.221731 6.383480 7.831531 10.053604 3.485250 38 H 3.781999 2.024133 4.125290 9.690092 1.926924 39 H 5.189274 3.556988 4.898080 11.383614 2.705871 40 H 7.565887 5.763463 5.182577 15.000255 4.704876 41 H 7.498183 5.183085 5.600951 13.838230 4.699005 42 H 6.375131 3.221529 2.147717 13.011100 3.913950 43 H 3.347980 7.278406 8.620439 7.726032 5.746743 44 H 7.231662 2.096507 2.143625 12.286224 4.891619 45 H 4.093631 8.313297 9.966625 5.620304 7.049273 46 H 2.434546 6.011739 8.165410 5.639197 4.812389 47 H 5.827071 9.776212 11.615171 3.481900 8.842565 48 H 4.825738 7.930090 10.131687 3.483992 7.206177 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847738 4.481987 17 C 3.535401 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389902 5.858008 4.258089 2.213695 19 C 4.437492 4.369107 2.443041 4.858854 5.813933 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431085 5.994754 5.372741 22 C 3.902272 4.468622 6.135047 4.768920 2.429588 23 C 5.049088 5.067988 2.784303 5.161345 6.495272 24 C 4.917639 5.528276 6.988324 5.287377 3.573092 25 C 5.581920 3.463107 3.999898 6.490965 6.154760 26 C 6.146771 6.635919 8.274184 6.575665 4.716039 27 C 5.187959 5.823446 7.003809 5.292686 4.105376 28 C 7.332085 7.776320 9.373386 7.633564 5.959290 29 C 6.545844 7.093242 8.268666 6.555632 5.487095 30 C 7.507948 7.980731 9.375641 7.629157 6.285988 31 C 8.879506 9.308853 10.672521 8.926966 7.694595 32 H 1.090641 2.805695 2.628627 2.154151 2.109413 33 H 2.845978 1.088594 3.443568 4.164078 2.621311 34 H 2.715227 1.085616 2.893408 4.194195 3.008204 35 H 2.151777 4.155425 3.522562 1.086930 2.716072 36 H 2.163931 4.222448 2.682631 1.088727 3.431712 37 H 2.158014 4.687440 3.996379 1.088487 2.727813 38 H 3.216873 2.425019 2.681648 3.752022 3.734436 39 H 3.712557 3.898039 2.124243 3.552337 4.882936 40 H 5.155586 5.039704 3.415712 5.652005 6.463821 41 H 5.584105 5.719305 3.413944 5.321583 6.972912 42 H 4.942929 2.859630 3.754570 6.230484 5.511262 43 H 4.934081 5.325253 7.128366 5.814112 3.485649 44 H 6.436582 4.442723 4.782290 7.211628 7.009797 45 H 6.334677 6.778877 8.536794 6.902045 4.844269 46 H 4.531230 5.256074 6.165915 4.509316 3.695566 47 H 8.270657 8.661509 10.351784 8.615397 6.853900 48 H 7.004954 7.550349 8.521491 6.865155 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742100 0.000000 19 C 1.380241 2.780109 7.969029 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406301 4.185174 6.825056 4.135130 4.807219 22 C 6.627499 7.217570 1.368473 7.980932 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711508 1.466544 9.225500 9.080086 25 C 4.523825 4.143239 7.337633 5.119446 4.774756 26 C 9.087274 9.062017 2.503305 10.448237 10.429217 27 C 8.077993 7.488756 2.473293 9.367057 8.854547 28 C 10.277128 10.048690 3.768772 11.628325 11.426184 29 C 9.392906 8.650062 3.749522 10.663375 10.002931 30 C 10.419170 9.869264 4.258906 11.731111 11.237914 31 C 11.761247 11.082818 5.685944 13.057184 12.439414 32 H 2.761576 3.824059 4.306196 3.977799 4.789451 33 H 4.117272 4.454049 3.617669 5.440106 5.704796 34 H 2.947998 4.202089 4.637293 4.235030 5.204271 35 H 4.566881 3.786223 4.039139 5.583889 4.947053 36 H 3.394653 2.931272 5.316831 4.169763 3.784815 37 H 4.568009 4.564952 4.303047 5.521088 5.514574 38 H 3.952272 2.851348 4.887861 4.999286 4.159760 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146654 3.858920 8.633345 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079583 42 H 3.345665 4.694987 7.053565 4.010649 5.209801 43 H 7.539522 8.249239 2.209788 8.884440 9.510189 44 H 5.392077 4.657549 8.076715 5.859157 5.171160 45 H 9.207912 9.452217 2.733507 10.575130 10.796882 46 H 7.318943 6.535624 2.657481 8.560216 7.886843 47 H 11.204506 11.073745 4.641905 12.566108 12.451271 48 H 9.732048 8.733688 4.614226 10.944507 10.048964 21 22 23 24 25 21 C 0.000000 22 C 6.787775 0.000000 23 C 4.762315 8.797952 0.000000 24 C 7.878581 2.532867 9.734275 0.000000 25 C 2.085930 7.652777 5.207246 8.105117 0.000000 26 C 8.906049 3.021464 11.032089 1.398743 9.206077 27 C 8.104396 3.763968 9.682232 1.398494 7.991938 28 C 9.983136 4.400942 12.126404 2.417226 10.079479 29 C 9.272630 4.943521 10.907291 2.417659 8.979629 30 C 10.153721 5.204282 12.074614 2.792577 9.980259 31 C 11.406199 6.607972 13.338705 4.219634 11.089631 32 H 4.768568 4.223063 4.824134 5.677384 5.909247 33 H 3.240418 3.776885 6.089426 4.642018 3.879261 34 H 2.643290 4.396703 5.189319 5.919737 4.126104 35 H 6.313301 4.840965 5.711886 4.818373 6.491333 36 H 5.974602 5.788528 4.304078 6.340353 6.423939 37 H 6.864767 4.694055 5.912766 5.331817 7.509856 38 H 3.744711 5.587415 5.047725 5.585470 3.223576 39 H 4.672195 7.181956 3.363874 7.314772 4.223451 40 H 4.584983 8.497374 2.156068 9.953544 5.815324 41 H 5.640019 9.352901 2.136455 9.738876 5.285540 42 H 1.077141 6.814427 4.892918 8.220878 3.142381 43 H 7.503658 1.076251 9.764923 2.938961 8.436311 44 H 3.126614 8.501065 5.733551 8.715837 1.076988 45 H 9.008607 2.724175 11.278823 2.156086 9.527877 46 H 7.515271 4.023433 8.777883 2.138731 7.299275 47 H 10.822114 5.060442 13.114495 3.397066 10.976558 48 H 9.635680 5.881502 11.055434 3.397676 9.127257 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799903 6.114937 8.060056 7.489070 8.365824 33 H 5.695704 4.976503 6.799525 6.207622 7.024783 34 H 6.917439 6.425262 8.151036 7.736721 8.517260 35 H 6.166099 4.570965 7.090862 5.751022 6.917352 36 H 7.647264 6.265164 8.686719 7.492925 8.623358 37 H 6.512488 5.468164 7.586741 6.707482 7.675709 38 H 6.887040 5.273215 7.747548 6.349497 7.517210 39 H 8.693805 6.914024 9.572511 7.983114 9.260660 40 H 11.119429 10.200991 12.348084 11.524674 12.538541 41 H 11.113134 9.380827 12.035432 10.449429 11.737696 42 H 9.182965 8.602515 10.339660 9.826370 10.637058 43 H 2.913322 4.307051 4.246298 5.305728 5.284607 44 H 9.819664 8.462196 10.591211 9.341116 10.375193 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388079 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341739 3.322687 0.000000 34 H 9.886203 2.565254 1.773227 0.000000 35 H 8.152836 3.051508 4.234167 4.681991 0.000000 36 H 9.892015 2.505141 4.715652 4.516773 1.771068 37 H 8.973443 2.479924 4.891429 4.823014 1.768440 38 H 8.688006 4.021712 2.538030 3.479889 3.448044 39 H 10.405974 4.269854 4.487347 4.652024 3.446334 40 H 13.891126 4.515128 6.118418 4.702043 6.468385 41 H 12.874689 5.757674 6.553064 6.206236 5.492565 42 H 11.935950 4.685966 3.633565 2.541749 6.704956 43 H 6.618128 5.157118 4.593351 5.157126 5.899021 44 H 11.396539 6.843617 4.766004 5.174036 7.100790 45 H 4.570971 6.836609 5.865828 6.895563 6.650215 46 H 4.586521 5.539875 4.524885 5.958713 3.686527 47 H 2.666466 8.938911 7.668170 8.969813 8.116807 48 H 2.667199 8.010819 6.718782 8.293292 5.949843 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929468 4.789101 0.000000 39 H 3.046401 4.599158 2.390653 0.000000 40 H 4.994815 6.192363 5.970174 4.938494 0.000000 41 H 4.430761 6.196503 4.715909 2.495079 4.285203 42 H 6.209653 6.989640 4.556375 5.338347 4.225051 43 H 6.830800 5.667523 6.562443 8.233635 9.334843 44 H 7.100678 8.264437 3.741268 4.581381 6.583556 45 H 7.981691 6.759199 7.385349 9.195621 11.159094 46 H 5.409148 4.819011 4.404713 5.906536 9.444273 47 H 9.681145 8.514762 8.760341 10.623430 13.249245 48 H 7.714033 7.088314 6.465721 7.962757 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128626 0.000000 43 H 10.391718 7.460980 0.000000 44 H 5.482545 4.154860 9.288158 0.000000 45 H 11.553776 9.165557 2.252280 10.218975 0.000000 46 H 8.366602 8.073600 4.772867 7.742075 4.281010 47 H 13.082169 11.133647 4.696170 11.496053 2.449882 48 H 10.389595 10.275636 6.323408 9.379172 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949451709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551211166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000521 -0.000003565 -0.000002051 2 9 0.000000308 -0.000003650 -0.000001039 3 9 0.000000350 -0.000000249 -0.000000888 4 8 -0.000000207 0.000001629 0.000000378 5 7 -0.000000622 -0.000001912 0.000002817 6 7 0.000000229 0.000000023 -0.000001187 7 7 -0.000000832 -0.000000279 0.000003964 8 7 -0.000001037 -0.000002395 0.000005246 9 7 -0.000000445 0.000005423 0.000000901 10 6 -0.000000135 -0.000000219 0.000000155 11 6 0.000000576 -0.000000745 -0.000001862 12 6 -0.000000289 -0.000001682 0.000001429 13 6 0.000000021 -0.000000322 -0.000000183 14 6 0.000000761 0.000000867 -0.000003404 15 6 0.000000590 -0.000000790 -0.000002062 16 6 0.000000204 -0.000002034 -0.000000781 17 6 -0.000000148 0.000001358 -0.000000199 18 6 0.000000238 -0.000000625 -0.000001221 19 6 0.000000475 -0.000001984 -0.000000869 20 6 0.000000180 0.000001357 -0.000000210 21 6 -0.000000906 -0.000003347 0.000003859 22 6 0.000000634 -0.000002414 -0.000001601 23 6 -0.000000034 -0.000000356 -0.000000838 24 6 0.000000294 0.000000682 -0.000000740 25 6 -0.000001332 -0.000000810 0.000005291 26 6 0.000000270 0.000000031 -0.000000847 27 6 0.000000000 0.000002660 -0.000000663 28 6 -0.000000099 0.000001116 0.000000012 29 6 -0.000000360 0.000003760 0.000000157 30 6 -0.000000146 0.000003188 -0.000000172 31 6 -0.000000046 0.000004474 0.000000442 32 1 0.000000651 -0.000001990 -0.000002587 33 1 -0.000000432 -0.000001684 0.000001695 34 1 -0.000000105 -0.000003421 0.000000641 35 1 0.000000613 0.000002318 -0.000002762 36 1 0.000000891 0.000001336 -0.000003370 37 1 0.000001137 0.000000762 -0.000004733 38 1 -0.000000555 0.000001380 0.000002020 39 1 -0.000000091 0.000002688 0.000000405 40 1 0.000000448 -0.000003340 -0.000001306 41 1 -0.000000171 0.000002696 -0.000000050 42 1 -0.000000721 -0.000004551 0.000003088 43 1 0.000000561 -0.000003439 -0.000001645 44 1 -0.000001539 0.000000349 0.000006347 45 1 0.000000343 -0.000001453 -0.000001215 46 1 0.000000058 0.000003099 -0.000000314 47 1 0.000000157 0.000000735 -0.000000394 48 1 -0.000000257 0.000005324 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000077 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= 2.77D-11 DEPred=-2.01D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 6.82D-05 DXMaxT set to 1.18D-01 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00118 0.00247 0.00320 0.00402 0.00601 Eigenvalues --- 0.00735 0.00953 0.01388 0.01410 0.01596 Eigenvalues --- 0.01781 0.01852 0.01921 0.02110 0.02119 Eigenvalues --- 0.02180 0.02187 0.02194 0.02223 0.02225 Eigenvalues --- 0.02230 0.02245 0.02256 0.02262 0.02284 Eigenvalues --- 0.02301 0.02316 0.02322 0.02333 0.02453 Eigenvalues --- 0.02512 0.02538 0.02994 0.03107 0.03925 Eigenvalues --- 0.04323 0.04918 0.05183 0.05576 0.05674 Eigenvalues --- 0.05754 0.05967 0.06072 0.06303 0.06556 Eigenvalues --- 0.07719 0.08290 0.08510 0.09224 0.12725 Eigenvalues --- 0.15249 0.15315 0.15782 0.15972 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16020 0.16055 0.16142 0.16827 0.16988 Eigenvalues --- 0.18089 0.19278 0.20098 0.21995 0.22263 Eigenvalues --- 0.22821 0.22867 0.23302 0.23986 0.24168 Eigenvalues --- 0.24619 0.24696 0.24786 0.24945 0.24990 Eigenvalues --- 0.25071 0.25410 0.25938 0.27329 0.27433 Eigenvalues --- 0.28840 0.29418 0.29540 0.30423 0.32080 Eigenvalues --- 0.32529 0.33279 0.33569 0.34854 0.34965 Eigenvalues --- 0.34994 0.35089 0.35285 0.35491 0.35865 Eigenvalues --- 0.35934 0.35946 0.35959 0.36032 0.36090 Eigenvalues --- 0.36153 0.36222 0.36434 0.36515 0.36529 Eigenvalues --- 0.37209 0.41277 0.42196 0.42907 0.43410 Eigenvalues --- 0.44166 0.44738 0.45594 0.45961 0.46950 Eigenvalues --- 0.47175 0.47330 0.48107 0.48200 0.48259 Eigenvalues --- 0.48643 0.49301 0.49837 0.51065 0.52535 Eigenvalues --- 0.53655 0.53718 0.55981 0.56839 0.60815 Eigenvalues --- 0.65724 0.65917 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.20484673D-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= 1.17740184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006837 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11044 -0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.930662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575581 2.602836 2 9 0 -3.555522 -0.939238 1.736254 3 9 0 -6.925955 -0.954086 -1.501492 4 8 0 -0.782209 0.310163 -1.217495 5 7 0 -2.177681 1.986190 0.806263 6 7 0 1.561680 -1.046285 0.238699 7 7 0 -1.968588 2.726237 -0.303348 8 7 0 -3.789762 3.459402 0.799856 9 7 0 8.652835 0.785332 -1.743782 10 6 0 -1.501970 -0.187012 -0.117402 11 6 0 -0.865040 -1.549567 0.272159 12 6 0 -1.372009 0.812376 1.051585 13 6 0 -2.968247 -0.396561 -0.486172 14 6 0 -0.773317 -2.476891 -0.936321 15 6 0 0.490035 -1.368815 0.889330 16 6 0 -3.929121 -0.765166 0.447848 17 6 0 -3.408112 -0.224580 -1.795762 18 6 0 2.654000 -0.937591 1.067516 19 6 0 -5.261120 -0.958834 0.142340 20 6 0 -4.735915 -0.409016 -2.155706 21 6 0 -3.272597 2.426740 1.439595 22 6 0 2.394061 -1.187705 2.387590 23 6 0 -5.639507 -0.773202 -1.175268 24 6 0 3.949917 -0.572969 0.485794 25 6 0 -2.960326 3.596860 -0.258761 26 6 0 5.119896 -0.547876 1.251954 27 6 0 4.023301 -0.240775 -0.870689 28 6 0 6.329630 -0.198195 0.684524 29 6 0 5.228573 0.109622 -1.449195 30 6 0 6.390564 0.133339 -0.673027 31 6 0 7.638662 0.493237 -1.263973 32 1 0 -1.521590 -1.989192 1.023936 33 1 0 -0.327904 1.109792 1.131742 34 1 0 -1.694885 0.379507 1.993358 35 1 0 -0.095311 -2.053711 -1.672964 36 1 0 -1.753097 -2.610019 -1.391990 37 1 0 -0.396269 -3.451803 -0.632703 38 1 0 -1.016357 1.248844 -1.307165 39 1 0 -2.679274 0.054761 -2.541704 40 1 0 -5.972490 -1.239983 0.903162 41 1 0 -5.070491 -0.274737 -3.173315 42 1 0 -3.641658 1.975354 2.345287 43 1 0 3.068408 -1.165610 3.226090 44 1 0 -3.080734 4.355189 -1.013971 45 1 0 5.090425 -0.809458 2.300188 46 1 0 3.118830 -0.260993 -1.460005 47 1 0 7.229037 -0.182602 1.282691 48 1 0 5.277327 0.365927 -2.497604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429454 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524662 4.239917 6.278901 0.000000 5 N 4.943213 3.364737 6.042935 2.975232 0.000000 6 N 2.557740 5.332906 8.664682 3.074779 4.847768 7 N 5.856276 4.484867 6.289342 2.842634 1.350046 8 N 7.009557 4.503303 5.883093 4.799248 2.183849 9 N 9.330415 12.811275 15.677468 9.461650 11.191286 10 C 3.789572 2.866872 5.650108 1.405505 2.456125 11 C 2.830833 3.123263 6.343117 2.384224 3.809183 12 C 3.546199 2.881778 6.362775 2.397666 1.444690 13 C 4.969314 2.361899 4.123732 2.411027 2.823629 14 C 3.953805 4.153034 6.363435 2.801216 4.992788 15 C 1.744155 4.155520 7.802880 2.979309 4.287152 16 C 5.207225 1.352726 3.580033 3.719241 3.281152 17 C 6.196122 3.606606 3.604718 2.741480 3.629325 18 C 2.534165 6.245428 9.918448 4.311113 5.653485 19 C 6.516560 2.334526 2.339633 4.849758 4.315270 20 C 7.348903 4.101441 2.349760 4.126651 4.588554 21 C 5.786577 3.390849 5.781609 4.212132 1.339416 22 C 1.711088 5.990284 10.101595 5.032786 5.785761 23 C 7.458873 3.584344 1.339437 4.976827 4.850252 24 C 3.972556 7.617704 11.062511 5.106284 6.648267 25 C 6.974683 4.991044 6.162930 4.057800 2.083522 26 C 4.695918 8.697734 12.363212 6.455173 7.737879 27 C 4.961600 8.045033 10.990584 4.849406 6.798803 28 C 6.066680 9.968526 13.455875 7.379320 8.784117 29 C 6.276378 9.402527 12.201097 6.018588 7.966254 30 C 6.750104 10.289785 13.386505 7.195581 8.890230 31 C 8.173337 11.677461 14.638280 8.422989 10.142751 32 H 2.790243 2.397223 6.054452 3.295107 4.035035 33 H 3.243288 3.870590 7.397823 2.522838 2.072603 34 H 3.182716 2.295029 6.430905 3.338767 2.055169 35 H 4.383067 4.983761 6.920714 2.503435 5.177223 36 H 4.821989 3.978210 5.432547 3.082295 5.112507 37 H 3.909396 4.680366 7.044870 3.826660 5.900494 38 H 5.133756 4.527412 6.309835 0.971590 2.521692 39 H 6.389509 4.478478 4.487105 2.327578 3.897550 40 H 6.933890 2.574146 2.602536 5.817144 4.981783 41 H 8.296689 5.180788 2.588292 4.749390 5.414534 42 H 5.646886 2.978789 5.845163 4.862378 2.124133 43 H 2.443593 6.793181 11.058123 6.062228 6.581099 44 H 7.928720 5.984991 6.573569 4.656916 3.121043 45 H 4.426276 8.665291 12.604249 6.936532 7.929239 46 H 4.887396 7.431222 10.068754 3.950081 6.183756 47 H 6.765476 10.820579 14.446822 8.406772 9.665247 48 H 7.096330 9.881711 12.314819 6.193526 8.313720 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018122 2.251947 0.000000 9 N 7.587459 10.892960 12.978404 0.000000 10 C 3.201735 2.956235 4.401328 10.330084 0.000000 11 C 2.478584 4.453260 5.824279 10.005284 1.553703 12 C 3.566783 2.419630 3.593834 10.407320 1.543436 13 C 4.633337 3.283992 4.146951 11.748532 1.526391 14 C 2.979852 5.376045 6.881338 10.007320 2.538721 15 C 1.294515 4.923084 6.452623 8.843355 2.525520 16 C 5.501969 4.074049 4.241497 12.865182 2.558286 17 C 5.432593 3.606501 4.522678 12.103267 2.540016 18 C 1.375469 6.055677 7.805591 6.845282 4.386284 19 C 6.824041 4.961770 4.702981 14.149125 3.846347 20 C 6.767495 4.573745 4.959356 13.448226 3.829147 21 C 6.072420 2.197268 1.320271 12.451668 3.520094 22 C 2.308807 6.449247 7.896592 7.754571 4.738715 23 C 7.343771 5.146063 5.023704 14.388304 4.310674 24 C 2.447194 6.821745 8.732770 5.378981 5.498716 25 C 6.500369 1.320424 1.351861 12.040577 4.057644 26 C 3.733095 7.961494 9.779810 4.820118 6.771593 27 C 2.817653 6.710273 8.804884 4.821594 5.576644 28 C 4.863267 8.853734 10.760735 3.501610 7.872558 29 C 4.198954 7.743304 9.879758 3.502704 6.867450 30 C 5.053798 8.759863 10.810694 2.586403 7.918550 31 C 6.446539 9.910012 11.986092 1.159346 9.237344 32 H 3.318467 4.919020 5.906098 10.903081 2.133281 33 H 3.002786 2.713709 4.197055 9.435444 2.149533 34 H 3.964458 3.294983 3.911356 11.009370 2.193961 35 H 2.723046 5.313466 7.082247 9.197567 2.807673 36 H 4.011503 5.450432 6.766836 10.951511 2.749291 37 H 3.221711 6.383482 7.831525 10.053561 3.485251 38 H 3.782008 2.024125 4.125274 9.690137 1.926925 39 H 5.189281 3.556979 4.898039 11.383634 2.705872 40 H 7.565894 5.763489 5.182586 15.000279 4.704875 41 H 7.498188 5.183085 5.600907 13.838244 4.699005 42 H 6.375166 3.221530 2.147717 13.011195 3.913940 43 H 3.347980 7.278374 8.620432 7.726035 5.746734 44 H 7.231674 2.096507 2.143625 12.286299 4.891618 45 H 4.093638 8.313194 9.966538 5.620304 7.049245 46 H 2.434542 6.011923 8.165596 5.639197 4.812469 47 H 5.827075 9.776153 11.615131 3.481901 8.842555 48 H 4.825736 7.930265 10.131877 3.483993 7.206245 11 12 13 14 15 11 C 0.000000 12 C 2.538365 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057470 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481990 17 C 3.535407 3.650805 1.392152 3.571230 4.869758 18 C 3.659337 4.389919 5.858013 4.258087 2.213696 19 C 4.437493 4.369107 2.443041 4.858846 5.813937 20 C 4.709465 4.805661 2.431492 4.633054 6.124052 21 C 4.792730 2.523679 3.431069 5.994745 5.372749 22 C 3.902272 4.468615 6.135043 4.768927 2.429588 23 C 5.049091 5.067984 2.784303 5.161342 6.495275 24 C 4.917641 5.528309 6.988335 5.287369 3.573093 25 C 5.581918 3.463107 3.999898 6.490959 6.154757 26 C 6.146775 6.635908 8.274178 6.575683 4.716042 27 C 5.187959 5.823542 7.003846 5.292643 4.105376 28 C 7.332089 7.776326 9.373387 7.633574 5.959292 29 C 6.545845 7.093338 8.268705 6.555591 5.487095 30 C 7.507951 7.980785 9.375662 7.629143 6.285990 31 C 8.879510 9.308913 10.672546 8.926949 7.694597 32 H 1.090641 2.805695 2.628634 2.154151 2.109413 33 H 2.845978 1.088594 3.443567 4.164081 2.621313 34 H 2.715234 1.085616 2.893406 4.194200 3.008220 35 H 2.151777 4.155428 3.522554 1.086930 2.716075 36 H 2.163931 4.222449 2.682629 1.088727 3.431712 37 H 2.158014 4.687443 3.996380 1.088487 2.727812 38 H 3.216872 2.425014 2.681652 3.752025 3.734427 39 H 3.712565 3.898031 2.124243 3.552350 4.882938 40 H 5.155585 5.039705 3.415712 5.651994 6.463824 41 H 5.584112 5.719297 3.413944 5.321591 6.972915 42 H 4.942928 2.859631 3.754546 6.230474 5.511276 43 H 4.934080 5.325243 7.128361 5.814118 3.485649 44 H 6.436581 4.442723 4.782295 7.211624 7.009791 45 H 6.334685 6.778821 8.536772 6.902087 4.844274 46 H 4.531229 5.256220 6.165974 4.509242 3.695566 47 H 8.270662 8.661489 10.351775 8.615420 6.853903 48 H 7.004953 7.550479 8.521545 6.865094 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614469 6.742103 0.000000 19 C 1.380241 2.780110 7.969036 0.000000 20 C 2.748864 1.388033 8.079567 2.420570 0.000000 21 C 3.406295 4.185141 6.825080 4.135119 4.807183 22 C 6.627500 7.217566 1.368473 7.980935 8.490256 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881473 7.711515 1.466544 9.225511 9.080092 25 C 4.523840 4.143223 7.337637 5.119461 4.774742 26 C 9.087272 9.062010 2.503306 10.448236 10.429211 27 C 8.078028 7.488787 2.473293 9.367087 8.854572 28 C 10.277132 10.048688 3.768773 11.628329 11.426182 29 C 9.392943 8.650094 3.749523 10.663407 10.002957 30 C 10.419192 9.869280 4.258908 11.731130 11.237927 31 C 11.761272 11.082837 5.685945 13.057206 12.439430 32 H 2.761580 3.824071 4.306195 3.977805 4.789464 33 H 4.117273 4.454044 3.617687 5.440106 5.704792 34 H 2.947997 4.202083 4.637320 4.235027 5.204264 35 H 4.566869 3.786219 4.039141 5.583877 4.947047 36 H 3.394639 2.931284 5.316831 4.169750 3.784823 37 H 4.568004 4.564962 4.303039 5.521084 5.514583 38 H 3.952278 2.851350 4.887855 4.999293 4.159764 39 H 3.342427 1.079659 6.515754 3.859715 2.143328 40 H 2.146654 3.858921 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836956 3.390855 1.079583 42 H 3.345647 4.694948 7.053599 4.010622 5.209756 43 H 7.539522 8.249234 2.209789 8.884443 9.510185 44 H 5.392096 4.657538 8.076713 5.859179 5.171154 45 H 9.207895 9.452197 2.733508 10.575118 10.796866 46 H 7.318996 6.535674 2.657483 8.560261 7.886883 47 H 11.204501 11.073734 4.641905 12.566104 12.451262 48 H 9.732098 8.733735 4.614226 10.944550 10.049002 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762289 8.797953 0.000000 24 C 7.878623 2.532867 9.734283 0.000000 25 C 2.085930 7.652757 5.207248 8.105140 0.000000 26 C 8.906037 3.021461 11.032086 1.398743 9.206036 27 C 8.104516 3.763972 9.682257 1.398494 7.992056 28 C 9.983145 4.400940 12.126405 2.417227 10.079460 29 C 9.272757 4.943525 10.907317 2.417659 8.979757 30 C 10.153794 5.204284 12.074629 2.792579 9.980318 31 C 11.406283 6.607974 13.338722 4.219636 11.089702 32 H 4.768570 4.223062 4.824144 5.677382 5.909252 33 H 3.240423 3.776869 6.089424 4.642057 3.879259 34 H 2.643292 4.396709 5.189313 5.919776 4.126105 35 H 6.313289 4.840974 5.711875 4.818371 6.491321 36 H 5.974588 5.788533 4.304074 6.340348 6.423937 37 H 6.864762 4.694065 5.912769 5.331796 7.509852 38 H 3.744696 5.587390 5.047730 5.585479 3.223562 39 H 4.672158 7.181949 3.363874 7.314777 4.223421 40 H 4.584981 8.497378 2.156068 9.953555 5.815346 41 H 5.639978 9.352899 2.136455 9.738880 5.285517 42 H 1.077141 6.814443 4.892878 8.220929 3.142381 43 H 7.503659 1.076251 9.764923 2.938962 8.436288 44 H 3.126614 8.501039 5.733561 8.715853 1.076988 45 H 9.008537 2.724168 11.278810 2.156087 9.527773 46 H 7.515446 4.023440 8.777921 2.138731 7.299463 47 H 10.822089 5.060438 13.114488 3.397067 10.976499 48 H 9.635854 5.881506 11.055471 3.397677 9.127446 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782023 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799906 6.114931 8.060058 7.489065 8.365823 33 H 5.695687 4.976621 6.799530 6.207739 7.024847 34 H 6.917439 6.425354 8.151051 7.736814 8.517318 35 H 6.166122 4.570924 7.090878 5.750984 6.917342 36 H 7.647281 6.265129 8.686730 7.492892 8.623348 37 H 6.512511 5.468084 7.586749 6.707403 7.675673 38 H 6.887009 5.273294 7.747533 6.349578 7.517244 39 H 8.693795 6.914055 9.572507 7.983147 9.260675 40 H 11.119429 10.201020 12.348089 11.524705 12.538560 41 H 11.113128 9.380848 12.035429 10.449452 11.737706 42 H 9.182968 8.602635 10.339683 9.826497 10.637139 43 H 2.913316 4.307057 4.246294 5.305735 5.284610 44 H 9.819613 8.462312 10.591182 9.341244 10.375247 45 H 1.080781 3.393614 2.125945 3.862858 3.379236 46 H 3.382497 1.079708 3.861630 2.142075 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341809 3.322682 0.000000 34 H 9.886266 2.565258 1.773227 0.000000 35 H 8.152825 3.051508 4.234174 4.681998 0.000000 36 H 9.892003 2.505139 4.715654 4.516773 1.771067 37 H 8.973403 2.479925 4.891431 4.823022 1.768440 38 H 8.688047 4.021712 2.538025 3.479885 3.448044 39 H 10.405992 4.269867 4.487342 4.652018 3.446336 40 H 13.891148 4.515132 6.118418 4.702040 6.468370 41 H 12.874702 5.757688 6.553058 6.206228 5.492561 42 H 11.936040 4.685967 3.633573 2.541752 6.704945 43 H 6.618131 5.157117 4.593331 5.157129 5.899031 44 H 11.396606 6.843622 4.766000 5.174036 7.100776 45 H 4.570970 6.836618 5.865755 6.895522 6.650260 46 H 4.586521 5.539868 4.525062 5.958843 3.686447 47 H 2.666467 8.938915 7.668144 8.969805 8.116835 48 H 2.667200 8.010811 6.718936 8.293411 5.949783 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789102 0.000000 39 H 3.046424 4.599173 2.390652 0.000000 40 H 4.994797 6.192356 5.970181 4.938495 0.000000 41 H 4.430775 6.196517 4.715912 2.495079 4.285203 42 H 6.209634 6.989636 4.556361 5.338308 4.225032 43 H 6.830805 5.667534 6.562415 8.233627 9.334847 44 H 7.100679 8.264433 3.741256 4.581355 6.583586 45 H 7.981729 6.759264 7.385282 9.195599 11.159083 46 H 5.409087 4.818882 4.404854 5.906589 9.444315 47 H 9.681168 8.514793 8.760303 10.623417 13.249243 48 H 7.713980 7.088202 6.465844 7.962806 11.861810 41 42 43 44 45 41 H 0.000000 42 H 6.128576 0.000000 43 H 10.391715 7.460996 0.000000 44 H 5.482528 4.154860 9.288127 0.000000 45 H 11.553761 9.165506 2.252263 10.218859 0.000000 46 H 8.366637 8.073766 4.772877 7.742266 4.281011 47 H 13.082159 11.133638 4.696162 11.495981 2.449880 48 H 10.389629 10.275803 6.323416 9.379369 4.943205 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.475631 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896761 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938901282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540660691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2807 2627. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000345 -0.000003318 -0.000001972 2 9 0.000000339 -0.000003727 -0.000001109 3 9 0.000000608 -0.000000253 -0.000000770 4 8 0.000000065 0.000001381 0.000000493 5 7 -0.000000495 -0.000002302 0.000002680 6 7 0.000000164 0.000000226 -0.000001234 7 7 -0.000001035 -0.000000540 0.000003927 8 7 -0.000001180 -0.000002741 0.000004865 9 7 -0.000000316 0.000005316 0.000000805 10 6 0.000000136 -0.000000122 -0.000000198 11 6 0.000000543 -0.000000665 -0.000001844 12 6 -0.000000263 -0.000001461 0.000001572 13 6 -0.000000125 -0.000000331 -0.000000023 14 6 0.000000750 0.000000810 -0.000003503 15 6 0.000000721 -0.000001019 -0.000002040 16 6 -0.000000039 -0.000002058 -0.000000684 17 6 -0.000000207 0.000001242 -0.000000304 18 6 -0.000000042 -0.000000694 -0.000001283 19 6 0.000000838 -0.000001935 -0.000000728 20 6 0.000000164 0.000001330 -0.000000119 21 6 -0.000000707 -0.000002892 0.000004119 22 6 0.000000735 -0.000002576 -0.000001526 23 6 -0.000000437 -0.000000319 -0.000001191 24 6 0.000000519 0.000000696 -0.000000672 25 6 -0.000001416 -0.000000255 0.000005727 26 6 0.000000337 0.000000047 -0.000000815 27 6 0.000000052 0.000002768 -0.000000959 28 6 -0.000000068 0.000001107 -0.000000176 29 6 -0.000000223 0.000003775 0.000000339 30 6 0.000000043 0.000003142 -0.000000303 31 6 -0.000000594 0.000004594 0.000000774 32 1 0.000000498 -0.000001993 -0.000002501 33 1 -0.000000428 -0.000001657 0.000001789 34 1 -0.000000052 -0.000003529 0.000000504 35 1 0.000000616 0.000002347 -0.000002727 36 1 0.000000890 0.000001363 -0.000003349 37 1 0.000001122 0.000000806 -0.000004700 38 1 -0.000000579 0.000001480 0.000001963 39 1 -0.000000098 0.000002655 0.000000461 40 1 0.000000378 -0.000003327 -0.000001340 41 1 -0.000000176 0.000002682 -0.000000058 42 1 -0.000000692 -0.000004594 0.000002985 43 1 0.000000600 -0.000003438 -0.000001677 44 1 -0.000001503 0.000000311 0.000006311 45 1 0.000000306 -0.000001510 -0.000001217 46 1 0.000000044 0.000003138 -0.000000247 47 1 0.000000128 0.000000693 -0.000000440 48 1 -0.000000265 0.000005346 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006311 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000095 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= -6.82D-12 DEPred=-2.93D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 2.03D-04 DXMaxT set to 1.18D-01 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00115 0.00251 0.00325 0.00361 0.00604 Eigenvalues --- 0.00722 0.00953 0.01376 0.01417 0.01595 Eigenvalues --- 0.01776 0.01855 0.01920 0.02110 0.02119 Eigenvalues --- 0.02180 0.02187 0.02197 0.02222 0.02227 Eigenvalues --- 0.02228 0.02244 0.02256 0.02262 0.02284 Eigenvalues --- 0.02298 0.02316 0.02321 0.02332 0.02453 Eigenvalues --- 0.02511 0.02539 0.03037 0.03118 0.03935 Eigenvalues --- 0.04433 0.04915 0.05178 0.05576 0.05673 Eigenvalues --- 0.05756 0.05929 0.06070 0.06333 0.06558 Eigenvalues --- 0.07732 0.08282 0.08586 0.09220 0.12693 Eigenvalues --- 0.15234 0.15344 0.15723 0.15972 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16022 0.16056 0.16133 0.16812 0.16992 Eigenvalues --- 0.18049 0.19124 0.20096 0.22008 0.22240 Eigenvalues --- 0.22851 0.22857 0.23293 0.23994 0.24167 Eigenvalues --- 0.24611 0.24694 0.24809 0.24947 0.25002 Eigenvalues --- 0.25070 0.25439 0.25942 0.27340 0.27429 Eigenvalues --- 0.28811 0.29376 0.29535 0.30296 0.32159 Eigenvalues --- 0.32479 0.33354 0.33451 0.34887 0.34963 Eigenvalues --- 0.35000 0.35089 0.35276 0.35502 0.35860 Eigenvalues --- 0.35933 0.35942 0.35964 0.36033 0.36092 Eigenvalues --- 0.36153 0.36228 0.36434 0.36505 0.36535 Eigenvalues --- 0.37207 0.41309 0.42191 0.42911 0.43404 Eigenvalues --- 0.44135 0.44590 0.45509 0.46025 0.46891 Eigenvalues --- 0.47174 0.47352 0.48108 0.48148 0.48280 Eigenvalues --- 0.48627 0.49282 0.49802 0.50510 0.52437 Eigenvalues --- 0.53622 0.53711 0.55917 0.56897 0.60699 Eigenvalues --- 0.65651 0.65912 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.11373314D-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: 0.48052 0.51948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003415 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 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3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 -0.00000 0.00000 -0.00000 -0.00159 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=-3.178734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575592 2.602840 2 9 0 -3.555521 -0.939210 1.736260 3 9 0 -6.925957 -0.954089 -1.501482 4 8 0 -0.782206 0.310146 -1.217508 5 7 0 -2.177671 1.986192 0.806244 6 7 0 1.561676 -1.046287 0.238705 7 7 0 -1.968589 2.726226 -0.303377 8 7 0 -3.789739 3.459417 0.799849 9 7 0 8.652821 0.785368 -1.743773 10 6 0 -1.501967 -0.187017 -0.117409 11 6 0 -0.865043 -1.549571 0.272163 12 6 0 -1.372000 0.812379 1.051570 13 6 0 -2.968246 -0.396564 -0.486173 14 6 0 -0.773321 -2.476905 -0.936308 15 6 0 0.490032 -1.368820 0.889335 16 6 0 -3.929121 -0.765152 0.447852 17 6 0 -3.408112 -0.224602 -1.795766 18 6 0 2.653997 -0.937599 1.067521 19 6 0 -5.261121 -0.958819 0.142349 20 6 0 -4.735916 -0.409038 -2.155707 21 6 0 -3.272572 2.426759 1.439590 22 6 0 2.394060 -1.187718 2.387593 23 6 0 -5.639508 -0.773205 -1.175262 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960318 3.596859 -0.258782 26 6 0 5.119902 -0.547932 1.251945 27 6 0 4.023284 -0.240715 -0.870671 28 6 0 6.329633 -0.198240 0.684516 29 6 0 5.228553 0.109693 -1.449175 30 6 0 6.390554 0.133357 -0.673020 31 6 0 7.638650 0.493266 -1.263964 32 1 0 -1.521597 -1.989188 1.023943 33 1 0 -0.327894 1.109794 1.131722 34 1 0 -1.694873 0.379516 1.993346 35 1 0 -0.095311 -2.053734 -1.672953 36 1 0 -1.753100 -2.610034 -1.391979 37 1 0 -0.396276 -3.451817 -0.632682 38 1 0 -1.016358 1.248825 -1.307189 39 1 0 -2.679273 0.054726 -2.541712 40 1 0 -5.972492 -1.239954 0.903174 41 1 0 -5.070493 -0.274774 -3.173318 42 1 0 -3.641624 1.975383 2.345291 43 1 0 3.068409 -1.165623 3.226092 44 1 0 -3.080732 4.355181 -1.013999 45 1 0 5.090440 -0.809566 2.300166 46 1 0 3.118805 -0.260893 -1.459975 47 1 0 7.229049 -0.182689 1.282672 48 1 0 5.277298 0.366047 -2.497572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524673 4.239918 6.278902 0.000000 5 N 4.943224 3.364726 6.042936 2.975235 0.000000 6 N 2.557740 5.332902 8.664680 3.074777 4.847757 7 N 5.856293 4.484852 6.289330 2.842636 1.350046 8 N 7.009562 4.503293 5.883114 4.799259 2.183849 9 N 9.330414 12.811261 15.677460 9.461635 11.191252 10 C 3.789579 2.866873 5.650109 1.405505 2.456125 11 C 2.830834 3.123266 6.343115 2.384225 3.809181 12 C 3.546210 2.881775 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953800 4.153043 6.363437 2.801216 4.992788 15 C 1.744155 4.155519 7.802878 2.979313 4.287149 16 C 5.207228 1.352726 3.580032 3.719242 3.281146 17 C 6.196124 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245424 9.918446 4.311115 5.653480 19 C 6.516560 2.334526 2.339633 4.849759 4.315265 20 C 7.348904 4.101441 2.349760 4.126652 4.588561 21 C 5.786580 3.390843 5.781631 4.212142 1.339416 22 C 1.711089 5.990284 10.101595 5.032794 5.785767 23 C 7.458873 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617697 11.062508 5.106280 6.648254 25 C 6.974696 4.991030 6.162931 4.057809 2.083522 26 C 4.695918 8.697736 12.363213 6.455182 7.737894 27 C 4.961599 8.045015 10.990574 4.849380 6.798750 28 C 6.066680 9.968524 13.455875 7.379324 8.784122 29 C 6.276377 9.402507 12.201086 6.018561 7.966199 30 C 6.750103 10.289773 13.386499 7.195569 8.890202 31 C 8.173335 11.677448 14.638273 8.422975 10.142719 32 H 2.790244 2.397227 6.054446 3.295108 4.035031 33 H 3.243305 3.870589 7.397825 2.522839 2.072604 34 H 3.182720 2.295025 6.430907 3.338766 2.055168 35 H 4.383063 4.983768 6.920719 2.503434 5.177223 36 H 4.821985 3.978222 5.432550 3.082293 5.112508 37 H 3.909386 4.680374 7.044870 3.826660 5.900493 38 H 5.133773 4.527408 6.309829 0.971590 2.521697 39 H 6.389511 4.478478 4.487105 2.327578 3.897560 40 H 6.933890 2.574146 2.602535 5.817144 4.981775 41 H 8.296690 5.180788 2.588292 4.749392 5.414544 42 H 5.646882 2.978789 5.845196 4.862388 2.124133 43 H 2.443595 6.793181 11.058122 6.062237 6.581107 44 H 7.928734 5.984975 6.573564 4.656924 3.121043 45 H 4.426277 8.665301 12.604254 6.936553 7.929282 46 H 4.887393 7.431194 10.068738 3.950033 6.183672 47 H 6.765477 10.820583 14.446826 8.406783 9.665268 48 H 7.096329 9.881686 12.314804 6.193487 8.313641 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587458 10.892934 12.978361 0.000000 10 C 3.201730 2.956232 4.401334 10.330069 0.000000 11 C 2.478584 4.453257 5.824282 10.005282 1.553703 12 C 3.566770 2.419630 3.593833 10.407291 1.543436 13 C 4.633334 3.283983 4.146962 11.748520 1.526391 14 C 2.979855 5.376043 6.881348 10.007326 2.538722 15 C 1.294515 4.923086 6.452621 8.843354 2.525520 16 C 5.501966 4.074034 4.241499 12.865169 2.558287 17 C 5.432590 3.606499 4.522704 12.103257 2.540017 18 C 1.375469 6.055681 7.805583 6.845281 4.386282 19 C 6.824038 4.961753 4.702987 14.149114 3.846347 20 C 6.767492 4.573741 4.959386 13.448218 3.829148 21 C 6.072407 2.197268 1.320271 12.451625 3.520101 22 C 2.308807 6.449262 7.896592 7.754569 4.738720 23 C 7.343768 5.146052 5.023724 14.388295 4.310675 24 C 2.447194 6.821741 8.732754 5.378979 5.498710 25 C 6.500365 1.320424 1.351861 12.040543 4.057647 26 C 3.733093 7.961522 9.779823 4.820118 6.771598 27 C 2.817654 6.710224 8.804825 4.821594 5.576620 28 C 4.863265 8.853752 10.760737 3.501610 7.872559 29 C 4.198954 7.743252 9.879694 3.502704 6.867426 30 C 5.053797 8.759844 10.810661 2.586403 7.918538 31 C 6.446538 9.909988 11.986052 1.159346 9.237330 32 H 3.318468 4.919015 5.906097 10.903081 2.133281 33 H 3.002773 2.713714 4.197051 9.435410 2.149534 34 H 3.964441 3.294982 3.911354 11.009339 2.193960 35 H 2.723048 5.313466 7.082258 9.197572 2.807673 36 H 4.011505 5.450427 6.766849 10.951516 2.749292 37 H 3.221717 6.383480 7.831532 10.053577 3.485251 38 H 3.782008 2.024128 4.125284 9.690119 1.926924 39 H 5.189277 3.556983 4.898070 11.383624 2.705870 40 H 7.565891 5.763470 5.182584 15.000268 4.704876 41 H 7.498186 5.183084 5.600943 13.838238 4.699006 42 H 6.375149 3.221530 2.147717 13.011147 3.913949 43 H 3.347980 7.278392 8.620432 7.726032 5.746739 44 H 7.231672 2.096506 2.143625 12.286268 4.891619 45 H 4.093634 8.313251 9.966582 5.620304 7.049260 46 H 2.434544 6.011836 8.165506 5.639197 4.812429 47 H 5.827073 9.776189 11.615151 3.481900 8.842561 48 H 4.825738 7.930183 10.131786 3.483992 7.206212 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389912 5.858012 4.258087 2.213695 19 C 4.437493 4.369106 2.443041 4.858851 5.813936 20 C 4.709461 4.805665 2.431492 4.633051 6.124050 21 C 4.792732 2.523679 3.431083 5.994754 5.372744 22 C 3.902273 4.468619 6.135046 4.768924 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917640 5.528295 6.988331 5.287371 3.573093 25 C 5.581920 3.463107 3.999900 6.490964 6.154759 26 C 6.146772 6.635916 8.274183 6.575672 4.716040 27 C 5.187958 5.823496 7.003829 5.292663 4.105376 28 C 7.332086 7.776325 9.373388 7.633567 5.959291 29 C 6.545844 7.093292 8.268687 6.555610 5.487095 30 C 7.507949 7.980760 9.375653 7.629148 6.285988 31 C 8.879508 9.308885 10.672534 8.926955 7.694596 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164081 2.621313 34 H 2.715228 1.085615 2.893405 4.194196 3.008210 35 H 2.151777 4.155426 3.522558 1.086930 2.716074 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727812 38 H 3.216873 2.425018 2.681648 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155587 5.039704 3.415712 5.652001 6.463823 41 H 5.584108 5.719303 3.413945 5.321586 6.972913 42 H 4.942931 2.859630 3.754565 6.230484 5.511268 43 H 4.934081 5.325249 7.128364 5.814115 3.485650 44 H 6.436582 4.442722 4.782293 7.211628 7.009794 45 H 6.334681 6.778851 8.536784 6.902064 4.844271 46 H 4.531229 5.256149 6.165945 4.509277 3.695566 47 H 8.270660 8.661501 10.351781 8.615407 6.853902 48 H 7.004954 7.550416 8.521519 6.865123 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185166 6.825068 4.135130 4.807211 22 C 6.627501 7.217568 1.368473 7.980935 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881468 7.711512 1.466544 9.225507 9.080090 25 C 4.523832 4.143236 7.337638 5.119453 4.774755 26 C 9.087274 9.062014 2.503306 10.448237 10.429214 27 C 8.078012 7.488772 2.473293 9.367073 8.854560 28 C 10.277131 10.048690 3.768772 11.628328 11.426184 29 C 9.392926 8.650078 3.749522 10.663392 10.002945 30 C 10.419182 9.869273 4.258907 11.731121 11.237921 31 C 11.761260 11.082828 5.685944 13.057195 12.439422 32 H 2.761578 3.824064 4.306196 3.977802 4.789456 33 H 4.117273 4.454048 3.617681 5.440106 5.704796 34 H 2.947995 4.202085 4.637307 4.235027 5.204267 35 H 4.566876 3.786219 4.039140 5.583883 4.947048 36 H 3.394648 2.931279 5.316830 4.169758 3.784819 37 H 4.568009 4.564957 4.303039 5.521089 5.514578 38 H 3.952273 2.851347 4.887862 4.999287 4.159760 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836956 3.390855 1.079584 42 H 3.345663 4.694978 7.053581 4.010644 5.209791 43 H 7.539524 8.249237 2.209788 8.884443 9.510188 44 H 5.392085 4.657547 8.076717 5.859167 5.171162 45 H 9.207905 9.452208 2.733507 10.575125 10.796874 46 H 7.318971 6.535649 2.657482 8.560239 7.886864 47 H 11.204505 11.073740 4.641905 12.566108 12.451267 48 H 9.732075 8.733713 4.614226 10.944529 10.048984 21 22 23 24 25 21 C 0.000000 22 C 6.787773 0.000000 23 C 4.762311 8.797953 0.000000 24 C 7.878603 2.532867 9.734280 0.000000 25 C 2.085930 7.652767 5.207250 8.105133 0.000000 26 C 8.906043 3.021462 11.032089 1.398743 9.206060 27 C 8.104458 3.763970 9.682246 1.398494 7.992002 28 C 9.983141 4.400940 12.126406 2.417226 10.079474 29 C 9.272696 4.943523 10.907305 2.417659 8.979698 30 C 10.153759 5.204283 12.074622 2.792578 9.980293 31 C 11.406242 6.607973 13.338714 4.219634 11.089671 32 H 4.768570 4.223064 4.824139 5.677384 5.909249 33 H 3.240418 3.776878 6.089426 4.642041 3.879259 34 H 2.643290 4.396706 5.189315 5.919758 4.126104 35 H 6.313297 4.840970 5.711880 4.818372 6.491328 36 H 5.974601 5.788531 4.304077 6.340349 6.423942 37 H 6.864768 4.694058 5.912769 5.331802 7.509857 38 H 3.744707 5.587406 5.047725 5.585480 3.223571 39 H 4.672185 7.181951 3.363874 7.314775 4.223442 40 H 4.584986 8.497377 2.156068 9.953551 5.815333 41 H 5.640010 9.352900 2.136455 9.738879 5.285536 42 H 1.077141 6.814431 4.892910 8.220903 3.142381 43 H 7.503655 1.076251 9.764924 2.938961 8.436299 44 H 3.126614 8.501053 5.733558 8.715849 1.076988 45 H 9.008571 2.724171 11.278817 2.156087 9.527828 46 H 7.515361 4.023437 8.777903 2.138731 7.299374 47 H 10.822101 5.060440 13.114493 3.397067 10.976533 48 H 9.635769 5.881504 11.055454 3.397677 9.127357 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489068 8.365824 33 H 5.695699 4.976565 6.799531 6.207684 7.024818 34 H 6.917441 6.425310 8.151046 7.736769 8.517291 35 H 6.166110 4.570943 7.090870 5.751002 6.917346 36 H 7.647271 6.265145 8.686723 7.492908 8.623352 37 H 6.512495 5.468119 7.586740 6.707437 7.675686 38 H 6.887030 5.273260 7.747546 6.349543 7.517232 39 H 8.693800 6.914039 9.572509 7.983130 9.260667 40 H 11.119430 10.201007 12.348087 11.524691 12.538551 41 H 11.113132 9.380838 12.035431 10.449441 11.737702 42 H 9.182965 8.602576 10.339670 9.826434 10.637098 43 H 2.913318 4.307053 4.246295 5.305730 5.284607 44 H 9.819644 8.462260 10.591202 9.341186 10.375226 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341777 3.322684 0.000000 34 H 9.886236 2.565253 1.773227 0.000000 35 H 8.152830 3.051509 4.234171 4.681992 0.000000 36 H 9.892008 2.505139 4.715655 4.516771 1.771068 37 H 8.973418 2.479926 4.891430 4.823016 1.768440 38 H 8.688031 4.021712 2.538031 3.479887 3.448043 39 H 10.405983 4.269858 4.487346 4.652019 3.446331 40 H 13.891138 4.515130 6.118418 4.702040 6.468378 41 H 12.874697 5.757679 6.553063 6.206232 5.492560 42 H 11.935994 4.685968 3.633566 2.541750 6.704953 43 H 6.618128 5.157119 4.593341 5.157129 5.899027 44 H 11.396578 6.843619 4.766001 5.174035 7.100784 45 H 4.570971 6.836614 5.865795 6.895544 6.650237 46 H 4.586521 5.539871 4.524976 5.958779 3.686486 47 H 2.666467 8.938914 7.668160 8.969812 8.116821 48 H 2.667200 8.010816 6.718862 8.293353 5.949812 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789101 0.000000 39 H 3.046413 4.599164 2.390650 0.000000 40 H 4.994808 6.192364 5.970175 4.938494 0.000000 41 H 4.430768 6.196509 4.715909 2.495081 4.285203 42 H 6.209650 6.989642 4.556371 5.338337 4.225049 43 H 6.830802 5.667528 6.562432 8.233630 9.334847 44 H 7.100683 8.264437 3.741263 4.581374 6.583568 45 H 7.981708 6.759227 7.385321 9.195609 11.159090 46 H 5.409117 4.818942 4.404788 5.906562 9.444295 47 H 9.681155 8.514773 8.760328 10.623423 13.249245 48 H 7.714006 7.088254 6.465788 7.962782 11.861791 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391717 7.460983 0.000000 44 H 5.482544 4.154861 9.288142 0.000000 45 H 11.553769 9.165529 2.252271 10.218921 0.000000 46 H 8.366620 8.073684 4.772872 7.742176 4.281011 47 H 13.082165 11.133641 4.696165 11.496022 2.449881 48 H 10.389613 10.275721 6.323412 9.379277 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941506402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543265914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000003369 -0.000002115 2 9 0.000000383 -0.000003687 -0.000000966 3 9 0.000000293 -0.000000289 -0.000000887 4 8 -0.000000134 0.000001381 0.000000533 5 7 -0.000000645 -0.000002111 0.000003199 6 7 0.000000331 0.000000207 -0.000001442 7 7 -0.000000799 -0.000000156 0.000003864 8 7 -0.000000993 -0.000002546 0.000004977 9 7 -0.000000426 0.000005403 0.000000906 10 6 0.000000012 -0.000000444 -0.000000010 11 6 0.000000586 -0.000000699 -0.000002003 12 6 -0.000000245 -0.000001955 0.000001331 13 6 0.000000164 -0.000000300 -0.000000279 14 6 0.000000773 0.000001041 -0.000003295 15 6 0.000000389 -0.000001084 -0.000001787 16 6 0.000000159 -0.000002019 -0.000000715 17 6 -0.000000167 0.000001330 -0.000000184 18 6 0.000000397 -0.000000590 -0.000001133 19 6 0.000000258 -0.000002023 -0.000001038 20 6 0.000000037 0.000001375 -0.000000160 21 6 -0.000000972 -0.000002929 0.000003617 22 6 0.000000491 -0.000002524 -0.000001640 23 6 0.000000190 -0.000000289 -0.000000751 24 6 0.000000211 0.000000675 -0.000000796 25 6 -0.000001666 -0.000000550 0.000005582 26 6 0.000000163 0.000000032 -0.000000857 27 6 -0.000000040 0.000002585 -0.000000355 28 6 0.000000008 0.000001181 -0.000000200 29 6 -0.000000227 0.000003824 0.000000007 30 6 -0.000000180 0.000003123 0.000000083 31 6 0.000000005 0.000004520 0.000000373 32 1 0.000000654 -0.000001960 -0.000002568 33 1 -0.000000332 -0.000001676 0.000001699 34 1 -0.000000091 -0.000003410 0.000000752 35 1 0.000000598 0.000002315 -0.000002739 36 1 0.000000799 0.000001340 -0.000003434 37 1 0.000001135 0.000000765 -0.000004681 38 1 -0.000000527 0.000001550 0.000001965 39 1 -0.000000133 0.000002642 0.000000356 40 1 0.000000449 -0.000003338 -0.000001331 41 1 -0.000000087 0.000002692 -0.000000008 42 1 -0.000000616 -0.000004572 0.000003040 43 1 0.000000491 -0.000003456 -0.000001672 44 1 -0.000001531 0.000000292 0.000006396 45 1 0.000000344 -0.000001454 -0.000001219 46 1 -0.000000006 0.000003114 -0.000000370 47 1 0.000000120 0.000000720 -0.000000426 48 1 -0.000000243 0.000005322 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006396 RMS 0.000001937 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 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= -5.82D-11 DEPred=-3.18D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.11D-04 DXMaxT set to 1.18D-01 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00079 0.00227 0.00321 0.00404 0.00596 Eigenvalues --- 0.00728 0.00959 0.01377 0.01419 0.01599 Eigenvalues --- 0.01789 0.01854 0.01920 0.02111 0.02119 Eigenvalues --- 0.02180 0.02187 0.02198 0.02224 0.02226 Eigenvalues --- 0.02228 0.02246 0.02256 0.02263 0.02284 Eigenvalues --- 0.02299 0.02316 0.02321 0.02332 0.02455 Eigenvalues --- 0.02511 0.02540 0.03061 0.03135 0.03932 Eigenvalues --- 0.04471 0.04920 0.05172 0.05588 0.05674 Eigenvalues --- 0.05756 0.05971 0.06194 0.06459 0.06613 Eigenvalues --- 0.07709 0.08268 0.08523 0.09271 0.12929 Eigenvalues --- 0.15354 0.15413 0.15708 0.15973 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16021 Eigenvalues --- 0.16038 0.16062 0.16155 0.16867 0.16996 Eigenvalues --- 0.18122 0.19412 0.20062 0.22005 0.22313 Eigenvalues --- 0.22839 0.22967 0.23361 0.24064 0.24190 Eigenvalues --- 0.24621 0.24694 0.24816 0.24946 0.24997 Eigenvalues --- 0.25074 0.25435 0.25936 0.27346 0.27495 Eigenvalues --- 0.28903 0.29501 0.29610 0.30453 0.32194 Eigenvalues --- 0.32604 0.33367 0.33530 0.34909 0.34966 Eigenvalues --- 0.35004 0.35096 0.35243 0.35546 0.35880 Eigenvalues --- 0.35931 0.35938 0.35966 0.36032 0.36090 Eigenvalues --- 0.36155 0.36214 0.36439 0.36503 0.36562 Eigenvalues --- 0.37318 0.41256 0.42240 0.42911 0.43393 Eigenvalues --- 0.44139 0.44791 0.45667 0.46006 0.46978 Eigenvalues --- 0.47267 0.47355 0.48101 0.48256 0.48297 Eigenvalues --- 0.48786 0.49375 0.50116 0.50348 0.52497 Eigenvalues --- 0.53572 0.53742 0.55939 0.57042 0.61115 Eigenvalues --- 0.65550 0.65935 1.28652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.97348231D-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: 0.60953 0.39047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 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 3.29597 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 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1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 0.00000 -0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 -0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A33 1.90214 0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 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1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 -0.00000 0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 0.00000 1.92435 A58 2.10807 0.00000 -0.00000 0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 0.00000 2.13196 A63 2.12506 -0.00000 0.00000 -0.00000 0.00000 2.12506 A64 2.08308 -0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.07504 0.00000 -0.00000 0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 -0.00000 0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A71 2.07557 -0.00000 -0.00000 0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A76 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00000 0.00000 3.13656 D5 -2.88133 0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80445 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31889 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 -0.00000 0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 -0.00000 -0.00000 -0.00001 -1.01363 D11 1.06096 -0.00000 -0.00000 -0.00000 -0.00001 1.06095 D12 3.12927 -0.00000 -0.00000 -0.00000 -0.00001 3.12926 D13 1.96713 -0.00000 -0.00001 -0.00000 -0.00001 1.96712 D14 -2.24148 -0.00000 -0.00001 -0.00000 -0.00001 -2.24148 D15 -0.17317 -0.00000 -0.00001 -0.00000 -0.00001 -0.17318 D16 -0.02151 0.00000 -0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 -0.00000 0.00001 -0.00000 0.00000 0.13187 D20 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 -0.00000 0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D23 -3.13794 -0.00000 -0.00000 0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 -0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 0.00000 -0.00000 0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 -0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 -0.00000 -0.00000 -0.00001 -0.91703 D31 1.23542 -0.00000 -0.00000 -0.00000 -0.00001 1.23541 D32 -2.99780 -0.00000 -0.00000 -0.00000 -0.00001 -2.99781 D33 -2.97828 -0.00000 -0.00000 -0.00000 -0.00001 -2.97828 D34 -0.82584 -0.00000 -0.00000 -0.00000 -0.00001 -0.82584 D35 1.22413 -0.00000 -0.00000 -0.00000 -0.00001 1.22412 D36 1.17781 -0.00000 -0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 -0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 -0.00000 -0.00000 -0.00000 -0.90298 D39 1.28848 0.00000 -0.00000 0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 -0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 -0.00000 -0.00000 0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 -0.00000 0.00000 -0.00000 -2.94915 D43 1.25180 0.00000 -0.00000 0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 -0.00000 0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 -0.00000 0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 -0.00000 0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 -0.00000 0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 -0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 -0.00000 0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 -0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 -0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 -0.00000 0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 -0.00000 0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05010 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 -0.00000 0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 -0.00000 0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 -0.00000 0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 -0.00000 0.00000 -0.00000 -3.13778 D87 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D88 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D89 -3.05225 -0.00000 -0.00002 0.00000 -0.00001 -3.05226 D90 0.08925 -0.00000 -0.00002 0.00000 -0.00001 0.08923 D91 0.09308 -0.00000 -0.00002 0.00000 -0.00001 0.09307 D92 -3.04861 -0.00000 -0.00002 0.00000 -0.00001 -3.04863 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D102 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00298 D104 -3.13166 -0.00000 -0.00000 0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 0.00000 3.13275 D112 -0.00530 0.00000 0.00000 -0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000017 0.000004 NO Predicted change in Energy=-1.135421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575573 2.602843 2 9 0 -3.555524 -0.939224 1.736255 3 9 0 -6.925952 -0.954094 -1.501497 4 8 0 -0.782205 0.310159 -1.217497 5 7 0 -2.177683 1.986192 0.806256 6 7 0 1.561679 -1.046285 0.238704 7 7 0 -1.968593 2.726235 -0.303357 8 7 0 -3.789760 3.459406 0.799855 9 7 0 8.652830 0.785338 -1.743786 10 6 0 -1.501968 -0.187012 -0.117403 11 6 0 -0.865040 -1.549565 0.272165 12 6 0 -1.372009 0.812380 1.051580 13 6 0 -2.968245 -0.396561 -0.486174 14 6 0 -0.773318 -2.476896 -0.936309 15 6 0 0.490034 -1.368812 0.889336 16 6 0 -3.929121 -0.765159 0.447847 17 6 0 -3.408108 -0.224592 -1.795767 18 6 0 2.654000 -0.937592 1.067520 19 6 0 -5.261120 -0.958829 0.142338 20 6 0 -4.735910 -0.409031 -2.155712 21 6 0 -3.272593 2.426747 1.439594 22 6 0 2.394062 -1.187702 2.387594 23 6 0 -5.639504 -0.773207 -1.175272 24 6 0 3.949916 -0.572971 0.485796 25 6 0 -2.960329 3.596862 -0.258766 26 6 0 5.119903 -0.547913 1.251946 27 6 0 4.023292 -0.240740 -0.870680 28 6 0 6.329635 -0.198229 0.684515 29 6 0 5.228562 0.109660 -1.449186 30 6 0 6.390560 0.133342 -0.673028 31 6 0 7.638658 0.493243 -1.263975 32 1 0 -1.521593 -1.989185 1.023944 33 1 0 -0.327904 1.109798 1.131738 34 1 0 -1.694884 0.379511 1.993354 35 1 0 -0.095312 -2.053719 -1.672955 36 1 0 -1.753097 -2.610028 -1.391977 37 1 0 -0.396268 -3.451806 -0.632687 38 1 0 -1.016356 1.248839 -1.307173 39 1 0 -2.679268 0.054744 -2.541708 40 1 0 -5.972491 -1.239973 0.903160 41 1 0 -5.070485 -0.274760 -3.173322 42 1 0 -3.641651 1.975362 2.345288 43 1 0 3.068411 -1.165603 3.226093 44 1 0 -3.080739 4.355188 -1.013979 45 1 0 5.090438 -0.809526 2.300172 46 1 0 3.118815 -0.260932 -1.459987 47 1 0 7.229049 -0.182663 1.282674 48 1 0 5.277310 0.365993 -2.497588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524663 4.239918 6.278902 0.000000 5 N 4.943214 3.364729 6.042935 2.975235 0.000000 6 N 2.557740 5.332906 8.664680 3.074777 4.847768 7 N 5.856279 4.484858 6.289337 2.842638 1.350046 8 N 7.009555 4.503294 5.883103 4.799256 2.183849 9 N 9.330414 12.811272 15.677460 9.461641 11.191280 10 C 3.789574 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123264 6.343115 2.384225 3.809181 12 C 3.546201 2.881776 6.362776 2.397667 1.444690 13 C 4.969316 2.361899 4.123732 2.411029 2.823628 14 C 3.953805 4.153035 6.363431 2.801218 4.992787 15 C 1.744155 4.155521 7.802879 2.979309 4.287151 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196123 3.606606 3.604718 2.741482 3.629330 18 C 2.534165 6.245430 9.918447 4.311112 5.653488 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348904 4.101441 2.349760 4.126653 4.588559 21 C 5.786574 3.390843 5.781620 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032787 5.785765 23 C 7.458875 3.584344 1.339436 4.976829 4.850252 24 C 3.972557 7.617704 11.062508 5.106280 6.648269 25 C 6.974684 4.991036 6.162933 4.057808 2.083522 26 C 4.695918 8.697741 12.363213 6.455177 7.737899 27 C 4.961600 8.045025 10.990575 4.849389 6.798781 28 C 6.066680 9.968530 13.455875 7.379321 8.784132 29 C 6.276378 9.402519 12.201087 6.018571 7.966232 30 C 6.750104 10.289783 13.386499 7.195573 8.890226 31 C 8.173336 11.677458 14.638273 8.422981 10.142746 32 H 2.790245 2.397224 6.054449 3.295108 4.035030 33 H 3.243291 3.870589 7.397825 2.522840 2.072603 34 H 3.182714 2.295025 6.430905 3.338766 2.055168 35 H 4.383067 4.983761 6.920709 2.503435 5.177223 36 H 4.821988 3.978211 5.432543 3.082299 5.112508 37 H 3.909394 4.680369 7.044868 3.826661 5.900493 38 H 5.133760 4.527411 6.309833 0.971590 2.521697 39 H 6.389508 4.478478 4.487105 2.327578 3.897556 40 H 6.933893 2.574146 2.602535 5.817144 4.981776 41 H 8.296689 5.180788 2.588291 4.749393 5.414541 42 H 5.646880 2.978784 5.845177 4.862384 2.124133 43 H 2.443595 6.793186 11.058125 6.062228 6.581103 44 H 7.928722 5.984981 6.573569 4.656924 3.121043 45 H 4.426277 8.665303 12.604253 6.936543 7.929275 46 H 4.887394 7.431207 10.068740 3.950051 6.183713 47 H 6.765477 10.820588 14.446825 8.406778 9.665273 48 H 7.096329 9.881699 12.314805 6.193503 8.313685 6 7 8 9 10 6 N 0.000000 7 N 5.195052 0.000000 8 N 7.018123 2.251947 0.000000 9 N 7.587458 10.892958 12.978397 0.000000 10 C 3.201734 2.956235 4.401331 10.330078 0.000000 11 C 2.478584 4.453260 5.824280 10.005282 1.553703 12 C 3.566781 2.419630 3.593833 10.407314 1.543436 13 C 4.633336 3.283988 4.146956 11.748525 1.526391 14 C 2.979852 5.376047 6.881343 10.007319 2.538722 15 C 1.294515 4.923086 6.452622 8.843354 2.525520 16 C 5.501968 4.074041 4.241496 12.865177 2.558287 17 C 5.432590 3.606504 4.522693 12.103259 2.540017 18 C 1.375469 6.055683 7.805593 6.845282 4.386284 19 C 6.824040 4.961761 4.702981 14.149119 3.846347 20 C 6.767492 4.573746 4.959373 13.448217 3.829148 21 C 6.072419 2.197268 1.320270 12.451660 3.520098 22 C 2.308807 6.449254 7.896593 7.754570 4.738717 23 C 7.343769 5.146058 5.023714 14.388296 4.310675 24 C 2.447194 6.821750 8.732771 5.378980 5.498714 25 C 6.500373 1.320424 1.351861 12.040573 4.057647 26 C 3.733094 7.961519 9.779830 4.820118 6.771598 27 C 2.817654 6.710252 8.804860 4.821594 5.576631 28 C 4.863266 8.853755 10.760751 3.501611 7.872561 29 C 4.198954 7.743283 9.879733 3.502704 6.867438 30 C 5.053797 8.759863 10.810690 2.586403 7.918545 31 C 6.446538 9.910010 11.986085 1.159346 9.237338 32 H 3.318468 4.919017 5.906094 10.903081 2.133281 33 H 3.002787 2.713711 4.197053 9.435438 2.149534 34 H 3.964454 3.294982 3.911355 11.009364 2.193960 35 H 2.723047 5.313468 7.082252 9.197567 2.807672 36 H 4.011503 5.450434 6.766842 10.951511 2.749293 37 H 3.221709 6.383483 7.831528 10.053561 3.485251 38 H 3.782009 2.024130 4.125282 9.690129 1.926925 39 H 5.189277 3.556985 4.898057 11.383624 2.705871 40 H 7.565893 5.763478 5.182581 15.000274 4.704875 41 H 7.498185 5.183088 5.600928 13.838235 4.699006 42 H 6.375163 3.221530 2.147717 13.011185 3.913943 43 H 3.347980 7.278381 8.620432 7.726033 5.746736 44 H 7.231678 2.096506 2.143625 12.286297 4.891620 45 H 4.093635 8.313236 9.966577 5.620304 7.049256 46 H 2.434544 6.011879 8.165551 5.639197 4.812446 47 H 5.827074 9.776185 11.615160 3.481901 8.842561 48 H 4.825737 7.930228 10.131836 3.483992 7.206228 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847730 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869757 18 C 3.659337 4.389920 5.858013 4.258086 2.213695 19 C 4.437492 4.369106 2.443041 4.858845 5.813937 20 C 4.709462 4.805663 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431075 5.994748 5.372747 22 C 3.902273 4.468618 6.135045 4.768926 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528308 6.988333 5.287368 3.573093 25 C 5.581920 3.463107 3.999900 6.490964 6.154759 26 C 6.146773 6.635921 8.274182 6.575674 4.716041 27 C 5.187958 5.823523 7.003836 5.292652 4.105376 28 C 7.332087 7.776335 9.373389 7.633567 5.959292 29 C 6.545844 7.093320 8.268694 6.555599 5.487095 30 C 7.507950 7.980780 9.375657 7.629142 6.285989 31 C 8.879508 9.308907 10.672540 8.926949 7.694596 32 H 1.090641 2.805692 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443567 4.164083 2.621314 34 H 2.715229 1.085616 2.893405 4.194195 3.008215 35 H 2.151777 4.155427 3.522551 1.086930 2.716075 36 H 2.163931 4.222449 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216873 2.425016 2.681651 3.752027 3.734429 39 H 3.712561 3.898033 2.124242 3.552344 4.882935 40 H 5.155585 5.039704 3.415712 5.651993 6.463824 41 H 5.584109 5.719301 3.413945 5.321586 6.972913 42 H 4.942927 2.859630 3.754554 6.230475 5.511272 43 H 4.934081 5.325246 7.128363 5.814118 3.485650 44 H 6.436583 4.442722 4.782296 7.211629 7.009793 45 H 6.334682 6.778848 8.536781 6.902070 4.844272 46 H 4.531228 5.256184 6.165955 4.509261 3.695566 47 H 8.270661 8.661507 10.351781 8.615408 6.853902 48 H 7.004953 7.550450 8.521529 6.865109 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614469 6.742101 0.000000 19 C 1.380241 2.780110 7.969036 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406297 4.185155 6.825080 4.135123 4.807199 22 C 6.627503 7.217566 1.368473 7.980937 8.490256 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711512 1.466544 9.225510 9.080089 25 C 4.523835 4.143234 7.337642 5.119457 4.774753 26 C 9.087276 9.062011 2.503306 10.448239 10.429212 27 C 8.078019 7.488775 2.473293 9.367078 8.854561 28 C 10.277135 10.048688 3.768773 11.628331 11.426181 29 C 9.392934 8.650082 3.749522 10.663398 10.002946 30 C 10.419188 9.869273 4.258907 11.731126 11.237921 31 C 11.761267 11.082830 5.685945 13.057200 12.439422 32 H 2.761579 3.824068 4.306196 3.977804 4.789460 33 H 4.117273 4.454047 3.617690 5.440106 5.704795 34 H 2.947995 4.202084 4.637318 4.235026 5.204265 35 H 4.566868 3.786213 4.039141 5.583874 4.947040 36 H 3.394639 2.931281 5.316829 4.169748 3.784818 37 H 4.568005 4.564959 4.303035 5.521085 5.514579 38 H 3.952276 2.851350 4.887858 4.999290 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345651 4.694963 7.053596 4.010629 5.209773 43 H 7.539526 8.249235 2.209788 8.884446 9.510187 44 H 5.392091 4.657547 8.076719 5.859173 5.171163 45 H 9.207905 9.452203 2.733508 10.575126 10.796870 46 H 7.318981 6.535655 2.657483 8.560246 7.886867 47 H 11.204507 11.073737 4.641905 12.566109 12.451264 48 H 9.732085 8.733718 4.614227 10.944536 10.048986 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762300 8.797954 0.000000 24 C 7.878622 2.532867 9.734281 0.000000 25 C 2.085930 7.652762 5.207251 8.105144 0.000000 26 C 8.906054 3.021462 11.032088 1.398743 9.206060 27 C 8.104492 3.763971 9.682248 1.398494 7.992033 28 C 9.983157 4.400940 12.126405 2.417226 10.079481 29 C 9.272733 4.943523 10.907307 2.417659 8.979734 30 C 10.153788 5.204283 12.074624 2.792578 9.980316 31 C 11.406275 6.607973 13.338716 4.219635 11.089698 32 H 4.768566 4.223064 4.824142 5.677383 5.909249 33 H 3.240420 3.776874 6.089425 4.642058 3.879259 34 H 2.643291 4.396711 5.189313 5.919774 4.126104 35 H 6.313292 4.840974 5.711871 4.818371 6.491326 36 H 5.974593 5.788532 4.304071 6.340347 6.423944 37 H 6.864764 4.694061 5.912767 5.331793 7.509857 38 H 3.744704 5.587395 5.047729 5.585480 3.223570 39 H 4.672174 7.181948 3.363874 7.314772 4.223437 40 H 4.584980 8.497381 2.156068 9.953555 5.815338 41 H 5.639997 9.352899 2.136455 9.738877 5.285533 42 H 1.077141 6.814441 4.892892 8.220926 3.142381 43 H 7.503658 1.076251 9.764926 2.938962 8.436292 44 H 3.126614 8.501045 5.733562 8.715858 1.076988 45 H 9.008570 2.724170 11.278816 2.156087 9.527815 46 H 7.515403 4.023438 8.777907 2.138731 7.299418 47 H 10.822113 5.060440 13.114492 3.397067 10.976532 48 H 9.635816 5.881504 11.055457 3.397677 9.127406 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114933 8.060057 7.489067 8.365824 33 H 5.695705 4.976599 6.799542 6.207718 7.024843 34 H 6.917450 6.425336 8.151059 7.736796 8.517312 35 H 6.166114 4.570934 7.090871 5.750993 6.917343 36 H 7.647273 6.265138 8.686723 7.492900 8.623348 37 H 6.512494 5.468098 7.586736 6.707416 7.675673 38 H 6.887022 5.273274 7.747542 6.349559 7.517239 39 H 8.693795 6.914041 9.572505 7.983132 9.260666 40 H 11.119433 10.201012 12.348091 11.524697 12.538557 41 H 11.113128 9.380837 12.035427 10.449440 11.737699 42 H 9.182981 8.602611 10.339692 9.826473 10.637131 43 H 2.913317 4.307054 4.246294 5.305732 5.284608 44 H 9.819640 8.462290 10.591206 9.341221 10.375247 45 H 1.080781 3.393615 2.125945 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341803 3.322681 0.000000 34 H 9.886259 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234176 4.681993 0.000000 36 H 9.892004 2.505138 4.715657 4.516768 1.771068 37 H 8.973403 2.479927 4.891432 4.823016 1.768440 38 H 8.688040 4.021712 2.538028 3.479886 3.448044 39 H 10.405983 4.269863 4.487345 4.652018 3.446328 40 H 13.891144 4.515131 6.118418 4.702039 6.468368 41 H 12.874694 5.757684 6.553062 6.206230 5.492554 42 H 11.936031 4.685962 3.633569 2.541752 6.704946 43 H 6.618129 5.157120 4.593335 5.157132 5.899031 44 H 11.396604 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836615 5.865788 6.895545 6.650245 46 H 4.586521 5.539870 4.525021 5.958811 3.686469 47 H 2.666467 8.938914 7.668166 8.969821 8.116825 48 H 2.667200 8.010814 6.718905 8.293385 5.949798 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789103 0.000000 39 H 3.046421 4.599168 2.390652 0.000000 40 H 4.994796 6.192358 5.970179 4.938495 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209637 6.989636 4.556368 5.338323 4.225035 43 H 6.830804 5.667531 6.562420 8.233626 9.334852 44 H 7.100686 8.264438 3.741263 4.581371 6.583576 45 H 7.981714 6.759234 7.385305 9.195602 11.159091 46 H 5.409104 4.818912 4.404815 5.906568 9.444302 47 H 9.681157 8.514773 8.760320 10.623418 13.249249 48 H 7.713995 7.088226 6.465813 7.962786 11.861798 41 42 43 44 45 41 H 0.000000 42 H 6.128595 0.000000 43 H 10.391715 7.460993 0.000000 44 H 5.482543 4.154860 9.288131 0.000000 45 H 11.553765 9.165535 2.252268 10.218904 0.000000 46 H 8.366621 8.073725 4.772873 7.742219 4.281011 47 H 13.082160 11.133658 4.696164 11.496018 2.449881 48 H 10.389613 10.275768 6.323413 9.379326 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896757 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938959526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540718979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003454 -0.000002054 2 9 0.000000288 -0.000003649 -0.000001108 3 9 0.000000261 -0.000000284 -0.000000882 4 8 -0.000000229 0.000001493 0.000000583 5 7 -0.000000596 -0.000001739 0.000002850 6 7 0.000000363 0.000000224 -0.000001345 7 7 -0.000001017 -0.000000427 0.000004128 8 7 -0.000001251 -0.000002212 0.000005233 9 7 -0.000000313 0.000005452 0.000000864 10 6 0.000000014 -0.000000300 -0.000000036 11 6 0.000000491 -0.000000660 -0.000001938 12 6 -0.000000312 -0.000001753 0.000001416 13 6 0.000000010 -0.000000360 -0.000000298 14 6 0.000000789 0.000000985 -0.000003335 15 6 0.000000604 -0.000001051 -0.000001847 16 6 0.000000243 -0.000002046 -0.000000697 17 6 0.000000003 0.000001338 0.000000000 18 6 0.000000156 -0.000000639 -0.000001422 19 6 0.000000458 -0.000001995 -0.000000866 20 6 0.000000067 0.000001385 -0.000000256 21 6 -0.000000730 -0.000003434 0.000003751 22 6 0.000000531 -0.000002499 -0.000001593 23 6 0.000000043 -0.000000322 -0.000000816 24 6 0.000000236 0.000000699 -0.000000828 25 6 -0.000001242 -0.000000767 0.000005248 26 6 0.000000266 0.000000001 -0.000000816 27 6 0.000000045 0.000002649 -0.000000475 28 6 0.000000073 0.000001210 -0.000000395 29 6 -0.000000139 0.000003844 0.000000131 30 6 -0.000000072 0.000003168 0.000000007 31 6 -0.000000480 0.000004368 0.000000587 32 1 0.000000683 -0.000001966 -0.000002601 33 1 -0.000000434 -0.000001700 0.000001715 34 1 -0.000000051 -0.000003405 0.000000699 35 1 0.000000613 0.000002316 -0.000002749 36 1 0.000000833 0.000001351 -0.000003411 37 1 0.000001140 0.000000755 -0.000004688 38 1 -0.000000512 0.000001388 0.000001960 39 1 -0.000000152 0.000002632 0.000000352 40 1 0.000000404 -0.000003334 -0.000001340 41 1 -0.000000095 0.000002684 -0.000000046 42 1 -0.000000649 -0.000004541 0.000003071 43 1 0.000000539 -0.000003454 -0.000001597 44 1 -0.000001578 0.000000380 0.000006347 45 1 0.000000338 -0.000001487 -0.000001217 46 1 0.000000024 0.000003138 -0.000000319 47 1 0.000000077 0.000000683 -0.000000426 48 1 -0.000000277 0.000005337 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001938 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 0.000000049 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= 4.05D-11 DEPred=-1.14D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 4.57D-05 DXMaxT set to 5.89D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00259 0.00322 0.00351 0.00609 Eigenvalues --- 0.00722 0.00960 0.01365 0.01428 0.01597 Eigenvalues --- 0.01777 0.01857 0.01921 0.02111 0.02119 Eigenvalues --- 0.02180 0.02187 0.02199 0.02221 0.02227 Eigenvalues --- 0.02229 0.02243 0.02256 0.02264 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02332 0.02453 Eigenvalues --- 0.02509 0.02540 0.03017 0.03149 0.03934 Eigenvalues --- 0.04487 0.04918 0.05168 0.05576 0.05673 Eigenvalues --- 0.05757 0.05912 0.06054 0.06286 0.06567 Eigenvalues --- 0.07671 0.08285 0.08623 0.09234 0.12731 Eigenvalues --- 0.15215 0.15335 0.15675 0.15972 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16022 Eigenvalues --- 0.16032 0.16062 0.16130 0.16829 0.16988 Eigenvalues --- 0.18054 0.19212 0.19991 0.22006 0.22249 Eigenvalues --- 0.22830 0.22849 0.23318 0.23995 0.24184 Eigenvalues --- 0.24554 0.24697 0.24832 0.24955 0.25028 Eigenvalues --- 0.25070 0.25462 0.25952 0.27345 0.27459 Eigenvalues --- 0.28807 0.29417 0.29502 0.30211 0.32186 Eigenvalues --- 0.32549 0.33310 0.33535 0.34888 0.34964 Eigenvalues --- 0.35005 0.35102 0.35229 0.35527 0.35873 Eigenvalues --- 0.35930 0.35939 0.35968 0.36033 0.36089 Eigenvalues --- 0.36155 0.36200 0.36438 0.36500 0.36543 Eigenvalues --- 0.37376 0.41319 0.42243 0.42916 0.43460 Eigenvalues --- 0.44083 0.44667 0.45483 0.46019 0.46825 Eigenvalues --- 0.47212 0.47324 0.48075 0.48145 0.48306 Eigenvalues --- 0.48672 0.49394 0.49688 0.50048 0.52434 Eigenvalues --- 0.53628 0.53777 0.55922 0.56833 0.60654 Eigenvalues --- 0.65658 0.66018 1.28678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.75756262D-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: 0.43743 0.56257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 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 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 0.00000 -0.00000 1.92279 A19 1.91463 0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 -0.00000 1.88961 A25 1.95391 0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 -0.00000 0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.831755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575581 2.602842 2 9 0 -3.555523 -0.939217 1.736258 3 9 0 -6.925954 -0.954092 -1.501491 4 8 0 -0.782205 0.310153 -1.217501 5 7 0 -2.177677 1.986192 0.806250 6 7 0 1.561678 -1.046287 0.238705 7 7 0 -1.968589 2.726231 -0.303366 8 7 0 -3.789750 3.459411 0.799850 9 7 0 8.652825 0.785353 -1.743781 10 6 0 -1.501968 -0.187014 -0.117405 11 6 0 -0.865041 -1.549568 0.272165 12 6 0 -1.372004 0.812380 1.051576 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773320 -2.476901 -0.936308 15 6 0 0.490033 -1.368815 0.889336 16 6 0 -3.929121 -0.765156 0.447850 17 6 0 -3.408109 -0.224597 -1.795766 18 6 0 2.653999 -0.937595 1.067520 19 6 0 -5.261121 -0.958824 0.142343 20 6 0 -4.735912 -0.409034 -2.155710 21 6 0 -3.272584 2.426752 1.439590 22 6 0 2.394061 -1.187709 2.387594 23 6 0 -5.639506 -0.773206 -1.175268 24 6 0 3.949915 -0.572971 0.485797 25 6 0 -2.960323 3.596861 -0.258774 26 6 0 5.119903 -0.547924 1.251945 27 6 0 4.023288 -0.240727 -0.870675 28 6 0 6.329635 -0.198236 0.684514 29 6 0 5.228557 0.109678 -1.449181 30 6 0 6.390557 0.133350 -0.673025 31 6 0 7.638653 0.493255 -1.263971 32 1 0 -1.521595 -1.989187 1.023944 33 1 0 -0.327899 1.109796 1.131731 34 1 0 -1.694879 0.379513 1.993351 35 1 0 -0.095313 -2.053726 -1.672954 36 1 0 -1.753099 -2.610032 -1.391976 37 1 0 -0.396271 -3.451811 -0.632683 38 1 0 -1.016355 1.248832 -1.307179 39 1 0 -2.679269 0.054735 -2.541709 40 1 0 -5.972492 -1.239964 0.903166 41 1 0 -5.070488 -0.274767 -3.173320 42 1 0 -3.641641 1.975370 2.345286 43 1 0 3.068411 -1.165611 3.226093 44 1 0 -3.080733 4.355185 -1.013989 45 1 0 5.090440 -0.809549 2.300168 46 1 0 3.118809 -0.260911 -1.459981 47 1 0 7.229050 -0.182678 1.282671 48 1 0 5.277303 0.366022 -2.497580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524667 4.239919 6.278902 0.000000 5 N 4.943219 3.364728 6.042936 2.975234 0.000000 6 N 2.557740 5.332905 8.664679 3.074777 4.847763 7 N 5.856285 4.484856 6.289336 2.842637 1.350046 8 N 7.009559 4.503294 5.883107 4.799256 2.183849 9 N 9.330414 12.811267 15.677459 9.461637 11.191266 10 C 3.789576 2.866874 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343115 2.384225 3.809181 12 C 3.546205 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823628 14 C 3.953803 4.153039 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802879 2.979311 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245428 9.918446 4.311113 5.653484 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348904 4.101441 2.349760 4.126652 4.588560 21 C 5.786578 3.390843 5.781623 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032790 5.785766 23 C 7.458875 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617702 11.062508 5.106280 6.648262 25 C 6.974690 4.991034 6.162933 4.057807 2.083522 26 C 4.695918 8.697740 12.363213 6.455179 7.737897 27 C 4.961599 8.045021 10.990573 4.849383 6.798765 28 C 6.066680 9.968529 13.455875 7.379322 8.784127 29 C 6.276377 9.402514 12.201085 6.018565 7.966215 30 C 6.750104 10.289779 13.386499 7.195570 8.890214 31 C 8.173336 11.677454 14.638272 8.422977 10.142732 32 H 2.790244 2.397226 6.054448 3.295108 4.035030 33 H 3.243297 3.870590 7.397825 2.522839 2.072603 34 H 3.182717 2.295026 6.430907 3.338766 2.055168 35 H 4.383066 4.983764 6.920712 2.503434 5.177222 36 H 4.821986 3.978215 5.432546 3.082297 5.112508 37 H 3.909390 4.680372 7.044870 3.826660 5.900493 38 H 5.133765 4.527410 6.309832 0.971590 2.521696 39 H 6.389509 4.478478 4.487105 2.327577 3.897557 40 H 6.933893 2.574146 2.602535 5.817144 4.981776 41 H 8.296690 5.180788 2.588291 4.749392 5.414543 42 H 5.646883 2.978784 5.845182 4.862384 2.124133 43 H 2.443595 6.793185 11.058124 6.062232 6.581105 44 H 7.928727 5.984979 6.573569 4.656923 3.121043 45 H 4.426277 8.665304 12.604254 6.936548 7.929280 46 H 4.887394 7.431201 10.068738 3.950041 6.183691 47 H 6.765477 10.820587 14.446825 8.406780 9.665272 48 H 7.096329 9.881693 12.314803 6.193494 8.313662 6 7 8 9 10 6 N 0.000000 7 N 5.195047 0.000000 8 N 7.018118 2.251947 0.000000 9 N 7.587458 10.892944 12.978379 0.000000 10 C 3.201732 2.956234 4.401332 10.330073 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566776 2.419630 3.593833 10.407303 1.543436 13 C 4.633335 3.283987 4.146958 11.748522 1.526391 14 C 2.979853 5.376046 6.881344 10.007323 2.538722 15 C 1.294515 4.923085 6.452622 8.843354 2.525520 16 C 5.501968 4.074039 4.241497 12.865173 2.558287 17 C 5.432589 3.606503 4.522697 12.103257 2.540017 18 C 1.375469 6.055681 7.805589 6.845281 4.386283 19 C 6.824039 4.961759 4.702983 14.149116 3.846347 20 C 6.767492 4.573745 4.959377 13.448216 3.829148 21 C 6.072414 2.197268 1.320270 12.451643 3.520098 22 C 2.308807 6.449257 7.896593 7.754569 4.738718 23 C 7.343769 5.146057 5.023717 14.388295 4.310675 24 C 2.447194 6.821745 8.732763 5.378980 5.498712 25 C 6.500368 1.320424 1.351861 12.040557 4.057646 26 C 3.733093 7.961520 9.779828 4.820118 6.771598 27 C 2.817654 6.710236 8.804841 4.821594 5.576625 28 C 4.863265 8.853753 10.760745 3.501611 7.872560 29 C 4.198954 7.743265 9.879712 3.502704 6.867432 30 C 5.053797 8.759852 10.810675 2.586403 7.918541 31 C 6.446538 9.909997 11.986069 1.159346 9.237334 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002781 2.713711 4.197052 9.435425 2.149534 34 H 3.964449 3.294982 3.911355 11.009352 2.193959 35 H 2.723048 5.313466 7.082253 9.197570 2.807672 36 H 4.011504 5.450432 6.766845 10.951514 2.749293 37 H 3.221712 6.383482 7.831529 10.053568 3.485251 38 H 3.782008 2.024129 4.125282 9.690123 1.926924 39 H 5.189276 3.556984 4.898061 11.383622 2.705870 40 H 7.565893 5.763476 5.182582 15.000271 4.704876 41 H 7.498185 5.183088 5.600933 13.838235 4.699006 42 H 6.375157 3.221530 2.147717 13.011169 3.913944 43 H 3.347980 7.278385 8.620433 7.726033 5.746737 44 H 7.231674 2.096506 2.143625 12.286279 4.891619 45 H 4.093634 8.313244 9.966582 5.620304 7.049259 46 H 2.434544 6.011855 8.165526 5.639197 4.812437 47 H 5.827074 9.776187 11.615157 3.481900 8.842562 48 H 4.825738 7.930203 10.131809 3.483992 7.206219 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847732 4.481991 17 C 3.535404 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389917 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858848 5.813937 20 C 4.709462 4.805664 2.431492 4.633050 6.124050 21 C 4.792730 2.523679 3.431077 5.994750 5.372746 22 C 3.902273 4.468618 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161341 6.495275 24 C 4.917640 5.528302 6.988332 5.287369 3.573093 25 C 5.581920 3.463106 3.999900 6.490964 6.154758 26 C 6.146773 6.635920 8.274183 6.575673 4.716040 27 C 5.187958 5.823509 7.003832 5.292658 4.105376 28 C 7.332087 7.776331 9.373389 7.633567 5.959291 29 C 6.545844 7.093306 8.268690 6.555605 5.487095 30 C 7.507949 7.980770 9.375655 7.629145 6.285989 31 C 8.879508 9.308896 10.672537 8.926952 7.694596 32 H 1.090641 2.805693 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621314 34 H 2.715229 1.085615 2.893405 4.194195 3.008213 35 H 2.151777 4.155426 3.522553 1.086930 2.716075 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727811 38 H 3.216873 2.425016 2.681650 3.752026 3.734430 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155586 5.039705 3.415712 5.651997 6.463825 41 H 5.584109 5.719302 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754556 6.230477 5.511271 43 H 4.934081 5.325247 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334681 6.778851 8.536783 6.902066 4.844271 46 H 4.531229 5.256166 6.165950 4.509270 3.695566 47 H 8.270660 8.661505 10.351781 8.615407 6.853902 48 H 7.004954 7.550433 8.521523 6.865116 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742101 0.000000 19 C 1.380241 2.780109 7.969035 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406298 4.185158 6.825075 4.135124 4.807202 22 C 6.627503 7.217567 1.368473 7.980937 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881471 7.711511 1.466544 9.225509 9.080089 25 C 4.523834 4.143235 7.337639 5.119456 4.774754 26 C 9.087276 9.062012 2.503306 10.448239 10.429213 27 C 8.078016 7.488772 2.473293 9.367076 8.854559 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392930 8.650079 3.749522 10.663394 10.002944 30 C 10.419185 9.869272 4.258907 11.731123 11.237920 31 C 11.761264 11.082828 5.685944 13.057198 12.439421 32 H 2.761579 3.824066 4.306196 3.977804 4.789459 33 H 4.117273 4.454048 3.617686 5.440106 5.704795 34 H 2.947995 4.202084 4.637314 4.235027 5.204266 35 H 4.566870 3.786214 4.039141 5.583877 4.947042 36 H 3.394642 2.931281 5.316830 4.169752 3.784819 37 H 4.568008 4.564958 4.303036 5.521088 5.514579 38 H 3.952275 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345653 4.694966 7.053591 4.010632 5.209777 43 H 7.539526 8.249236 2.209788 8.884445 9.510187 44 H 5.392089 4.657548 8.076716 5.859172 5.171164 45 H 9.207906 9.452205 2.733507 10.575126 10.796872 46 H 7.318975 6.535651 2.657482 8.560242 7.886864 47 H 11.204507 11.073738 4.641905 12.566109 12.451265 48 H 9.732079 8.733714 4.614227 10.944532 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762303 8.797954 0.000000 24 C 7.878613 2.532867 9.734281 0.000000 25 C 2.085930 7.652764 5.207251 8.105138 0.000000 26 C 8.906051 3.021462 11.032089 1.398743 9.206060 27 C 8.104475 3.763970 9.682246 1.398494 7.992015 28 C 9.983151 4.400940 12.126405 2.417226 10.079477 29 C 9.272715 4.943523 10.907305 2.417659 8.979714 30 C 10.153774 5.204283 12.074622 2.792578 9.980303 31 C 11.406259 6.607973 13.338714 4.219635 11.089683 32 H 4.768568 4.223064 4.824141 5.677384 5.909249 33 H 3.240419 3.776876 6.089426 4.642050 3.879259 34 H 2.643291 4.396709 5.189314 5.919767 4.126104 35 H 6.313293 4.840973 5.711873 4.818372 6.491326 36 H 5.974596 5.788531 4.304073 6.340348 6.423944 37 H 6.864765 4.694059 5.912769 5.331796 7.509856 38 H 3.744704 5.587399 5.047728 5.585478 3.223570 39 H 4.672176 7.181949 3.363874 7.314772 4.223439 40 H 4.584981 8.497380 2.156068 9.953554 5.815337 41 H 5.640000 9.352899 2.136454 9.738877 5.285535 42 H 1.077141 6.814439 4.892897 8.220917 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436294 44 H 3.126614 8.501048 5.733562 8.715852 1.076988 45 H 9.008574 2.724170 11.278817 2.156087 9.527823 46 H 7.515381 4.023437 8.777903 2.138731 7.299393 47 H 10.822110 5.060440 13.114492 3.397067 10.976533 48 H 9.635792 5.881504 11.055454 3.397677 9.127379 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799905 6.114934 8.060057 7.489067 8.365824 33 H 5.695703 4.976582 6.799538 6.207701 7.024831 34 H 6.917447 6.425323 8.151053 7.736783 8.517302 35 H 6.166113 4.570940 7.090871 5.750998 6.917345 36 H 7.647271 6.265142 8.686723 7.492905 8.623350 37 H 6.512492 5.468108 7.586736 6.707426 7.675678 38 H 6.887025 5.273265 7.747543 6.349549 7.517234 39 H 8.693796 6.914038 9.572506 7.983129 9.260665 40 H 11.119433 10.201010 12.348090 11.524694 12.538554 41 H 11.113129 9.380836 12.035428 10.449439 11.737699 42 H 9.182977 8.602595 10.339685 9.826455 10.637116 43 H 2.913317 4.307054 4.246294 5.305731 5.284607 44 H 9.819641 8.462272 10.591202 9.341200 10.375234 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341791 3.322683 0.000000 34 H 9.886249 2.565252 1.773227 0.000000 35 H 8.152829 3.051509 4.234174 4.681993 0.000000 36 H 9.892007 2.505137 4.715657 4.516770 1.771068 37 H 8.973409 2.479927 4.891431 4.823016 1.768440 38 H 8.688034 4.021712 2.538029 3.479886 3.448043 39 H 10.405981 4.269861 4.487345 4.652018 3.446328 40 H 13.891141 4.515131 6.118418 4.702040 6.468372 41 H 12.874694 5.757683 6.553063 6.206231 5.492555 42 H 11.936015 4.685964 3.633569 2.541752 6.704947 43 H 6.618128 5.157120 4.593338 5.157131 5.899030 44 H 11.396588 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836614 5.865793 6.895547 6.650241 46 H 4.586521 5.539871 4.524998 5.958795 3.686479 47 H 2.666467 8.938914 7.668165 8.969818 8.116824 48 H 2.667200 8.010815 6.718884 8.293369 5.949806 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046418 4.599166 2.390651 0.000000 40 H 4.994801 6.192362 5.970178 4.938494 0.000000 41 H 4.430769 6.196511 4.715912 2.495081 4.285203 42 H 6.209641 6.989638 4.556368 5.338326 4.225038 43 H 6.830803 5.667529 6.562424 8.233627 9.334851 44 H 7.100686 8.264437 3.741262 4.581372 6.583574 45 H 7.981710 6.759228 7.385312 9.195605 11.159092 46 H 5.409111 4.818927 4.404799 5.906563 9.444298 47 H 9.681156 8.514771 8.760323 10.623419 13.249248 48 H 7.714002 7.088239 6.465798 7.962782 11.861794 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391716 7.460991 0.000000 44 H 5.482544 4.154861 9.288135 0.000000 45 H 11.553766 9.165536 2.252269 10.218912 0.000000 46 H 8.366618 8.073704 4.772872 7.742194 4.281011 47 H 13.082162 11.133654 4.696164 11.496019 2.449881 48 H 10.389611 10.275745 6.323412 9.379298 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940234958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541994427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3399 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1595 1393. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000588 -0.000003382 -0.000002099 2 9 0.000000360 -0.000003661 -0.000001080 3 9 0.000000243 -0.000000295 -0.000000898 4 8 -0.000000189 0.000001457 0.000000590 5 7 -0.000000703 -0.000001888 0.000002952 6 7 0.000000330 0.000000200 -0.000001398 7 7 -0.000000962 -0.000000305 0.000004081 8 7 -0.000001274 -0.000002428 0.000005096 9 7 -0.000000314 0.000005451 0.000000851 10 6 0.000000031 -0.000000348 -0.000000055 11 6 0.000000510 -0.000000677 -0.000001962 12 6 -0.000000292 -0.000001903 0.000001348 13 6 0.000000048 -0.000000362 -0.000000267 14 6 0.000000775 0.000001018 -0.000003309 15 6 0.000000503 -0.000001081 -0.000001799 16 6 0.000000253 -0.000002004 -0.000000728 17 6 -0.000000023 0.000001336 -0.000000027 18 6 0.000000265 -0.000000583 -0.000001308 19 6 0.000000363 -0.000002016 -0.000000949 20 6 0.000000030 0.000001388 -0.000000241 21 6 -0.000000721 -0.000003171 0.000003749 22 6 0.000000484 -0.000002539 -0.000001590 23 6 0.000000128 -0.000000312 -0.000000734 24 6 0.000000208 0.000000694 -0.000000840 25 6 -0.000001283 -0.000000643 0.000005364 26 6 0.000000289 0.000000023 -0.000000824 27 6 0.000000053 0.000002636 -0.000000442 28 6 0.000000083 0.000001258 -0.000000525 29 6 -0.000000013 0.000003843 0.000000154 30 6 -0.000000036 0.000003172 0.000000010 31 6 -0.000000570 0.000004328 0.000000654 32 1 0.000000685 -0.000001959 -0.000002590 33 1 -0.000000393 -0.000001705 0.000001714 34 1 -0.000000082 -0.000003395 0.000000741 35 1 0.000000607 0.000002314 -0.000002741 36 1 0.000000813 0.000001343 -0.000003434 37 1 0.000001136 0.000000753 -0.000004682 38 1 -0.000000515 0.000001453 0.000001943 39 1 -0.000000159 0.000002635 0.000000342 40 1 0.000000424 -0.000003337 -0.000001345 41 1 -0.000000081 0.000002691 -0.000000034 42 1 -0.000000628 -0.000004549 0.000003061 43 1 0.000000521 -0.000003463 -0.000001612 44 1 -0.000001579 0.000000358 0.000006365 45 1 0.000000330 -0.000001472 -0.000001201 46 1 -0.000000011 0.000003120 -0.000000343 47 1 0.000000049 0.000000694 -0.000000425 48 1 -0.000000284 0.000005312 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000026 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 27 DE= -1.50D-11 DEPred=-6.83D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 2.20D-05 DXMaxT set to 5.89D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00223 0.00322 0.00364 0.00598 Eigenvalues --- 0.00731 0.00963 0.01381 0.01427 0.01599 Eigenvalues --- 0.01783 0.01856 0.01920 0.02111 0.02119 Eigenvalues --- 0.02180 0.02187 0.02200 0.02224 0.02227 Eigenvalues --- 0.02228 0.02244 0.02256 0.02263 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02332 0.02457 Eigenvalues --- 0.02510 0.02541 0.03042 0.03173 0.03943 Eigenvalues --- 0.04514 0.04918 0.05180 0.05584 0.05673 Eigenvalues --- 0.05758 0.05954 0.06150 0.06361 0.06606 Eigenvalues --- 0.07690 0.08259 0.08530 0.09246 0.12842 Eigenvalues --- 0.15263 0.15338 0.15686 0.15977 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16022 Eigenvalues --- 0.16037 0.16063 0.16134 0.16846 0.16989 Eigenvalues --- 0.18147 0.19214 0.20082 0.22004 0.22295 Eigenvalues --- 0.22837 0.22932 0.23349 0.24022 0.24193 Eigenvalues --- 0.24587 0.24700 0.24847 0.24954 0.25016 Eigenvalues --- 0.25074 0.25443 0.25953 0.27367 0.27526 Eigenvalues --- 0.28965 0.29486 0.29573 0.30460 0.32236 Eigenvalues --- 0.32709 0.33381 0.33539 0.34889 0.34965 Eigenvalues --- 0.35003 0.35109 0.35219 0.35573 0.35885 Eigenvalues --- 0.35927 0.35938 0.35970 0.36032 0.36084 Eigenvalues --- 0.36155 0.36201 0.36445 0.36499 0.36584 Eigenvalues --- 0.37406 0.41482 0.42257 0.42917 0.43433 Eigenvalues --- 0.44010 0.44766 0.45567 0.46011 0.46767 Eigenvalues --- 0.47230 0.47367 0.48053 0.48154 0.48323 Eigenvalues --- 0.48707 0.49423 0.49762 0.50019 0.52529 Eigenvalues --- 0.53639 0.53804 0.56027 0.56941 0.61090 Eigenvalues --- 0.65540 0.66057 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.69494383D-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= 1.12886181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000611 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 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0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.423097D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575571 2.602845 2 9 0 -3.555525 -0.939223 1.736255 3 9 0 -6.925951 -0.954098 -1.501498 4 8 0 -0.782205 0.310159 -1.217497 5 7 0 -2.177683 1.986193 0.806254 6 7 0 1.561679 -1.046284 0.238705 7 7 0 -1.968593 2.726234 -0.303360 8 7 0 -3.789759 3.459409 0.799851 9 7 0 8.652828 0.785339 -1.743787 10 6 0 -1.501968 -0.187011 -0.117402 11 6 0 -0.865040 -1.549565 0.272167 12 6 0 -1.372009 0.812381 1.051580 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773318 -2.476897 -0.936306 15 6 0 0.490034 -1.368810 0.889338 16 6 0 -3.929121 -0.765160 0.447847 17 6 0 -3.408107 -0.224594 -1.795767 18 6 0 2.654000 -0.937591 1.067521 19 6 0 -5.261120 -0.958831 0.142338 20 6 0 -4.735909 -0.409034 -2.155712 21 6 0 -3.272593 2.426749 1.439592 22 6 0 2.394063 -1.187701 2.387595 23 6 0 -5.639504 -0.773210 -1.175273 24 6 0 3.949917 -0.572971 0.485796 25 6 0 -2.960328 3.596862 -0.258769 26 6 0 5.119905 -0.547923 1.251943 27 6 0 4.023290 -0.240730 -0.870677 28 6 0 6.329637 -0.198240 0.684512 29 6 0 5.228560 0.109671 -1.449184 30 6 0 6.390560 0.133343 -0.673028 31 6 0 7.638656 0.493244 -1.263975 32 1 0 -1.521593 -1.989184 1.023946 33 1 0 -0.327905 1.109800 1.131739 34 1 0 -1.694886 0.379513 1.993354 35 1 0 -0.095313 -2.053720 -1.672953 36 1 0 -1.753098 -2.610030 -1.391973 37 1 0 -0.396266 -3.451806 -0.632683 38 1 0 -1.016356 1.248838 -1.307174 39 1 0 -2.679267 0.054742 -2.541708 40 1 0 -5.972492 -1.239974 0.903160 41 1 0 -5.070484 -0.274764 -3.173323 42 1 0 -3.641652 1.975366 2.345286 43 1 0 3.068412 -1.165601 3.226094 44 1 0 -3.080737 4.355188 -1.013983 45 1 0 5.090442 -0.809546 2.300168 46 1 0 3.118811 -0.260914 -1.459982 47 1 0 7.229052 -0.182682 1.282668 48 1 0 5.277306 0.366013 -2.497584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524664 4.239919 6.278902 0.000000 5 N 4.943215 3.364730 6.042936 2.975234 0.000000 6 N 2.557740 5.332907 8.664679 3.074777 4.847768 7 N 5.856280 4.484859 6.289338 2.842637 1.350046 8 N 7.009556 4.503297 5.883107 4.799255 2.183849 9 N 9.330414 12.811272 15.677458 9.461639 11.191279 10 C 3.789574 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123264 6.343115 2.384225 3.809181 12 C 3.546202 2.881777 6.362776 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953805 4.153035 6.363431 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979309 4.287151 16 C 5.207229 1.352726 3.580032 3.719242 3.281148 17 C 6.196123 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245431 9.918447 4.311112 5.653489 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126653 4.588559 21 C 5.786576 3.390845 5.781623 4.212139 1.339416 22 C 1.711089 5.990290 10.101597 5.032787 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617706 11.062508 5.106280 6.648270 25 C 6.974685 4.991037 6.162935 4.057807 2.083522 26 C 4.695918 8.697744 12.363214 6.455179 7.737905 27 C 4.961599 8.045025 10.990573 4.849385 6.798775 28 C 6.066680 9.968533 13.455875 7.379323 8.784137 29 C 6.276377 9.402518 12.201084 6.018568 7.966227 30 C 6.750104 10.289783 13.386498 7.195572 8.890226 31 C 8.173335 11.677458 14.638271 8.422979 10.142744 32 H 2.790245 2.397224 6.054449 3.295108 4.035030 33 H 3.243291 3.870590 7.397825 2.522840 2.072603 34 H 3.182716 2.295025 6.430905 3.338766 2.055168 35 H 4.383068 4.983761 6.920706 2.503434 5.177222 36 H 4.821987 3.978210 5.432542 3.082301 5.112508 37 H 3.909392 4.680369 7.044868 3.826661 5.900493 38 H 5.133760 4.527411 6.309833 0.971590 2.521696 39 H 6.389508 4.478478 4.487105 2.327578 3.897556 40 H 6.933894 2.574146 2.602535 5.817144 4.981778 41 H 8.296690 5.180788 2.588291 4.749392 5.414542 42 H 5.646883 2.978786 5.845179 4.862384 2.124133 43 H 2.443595 6.793188 11.058126 6.062228 6.581105 44 H 7.928722 5.984983 6.573572 4.656923 3.121043 45 H 4.426277 8.665308 12.604255 6.936547 7.929286 46 H 4.887394 7.431204 10.068737 3.950044 6.183702 47 H 6.765477 10.820592 14.446826 8.406780 9.665281 48 H 7.096329 9.881697 12.314802 6.193498 8.313675 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018123 2.251947 0.000000 9 N 7.587457 10.892956 12.978395 0.000000 10 C 3.201734 2.956234 4.401332 10.330077 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566782 2.419630 3.593833 10.407314 1.543436 13 C 4.633336 3.283989 4.146957 11.748524 1.526391 14 C 2.979851 5.376047 6.881343 10.007319 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501969 4.074042 4.241498 12.865176 2.558287 17 C 5.432589 3.606503 4.522694 12.103257 2.540017 18 C 1.375469 6.055683 7.805594 6.845281 4.386284 19 C 6.824040 4.961762 4.702984 14.149118 3.846347 20 C 6.767491 4.573746 4.959375 13.448215 3.829148 21 C 6.072420 2.197268 1.320271 12.451658 3.520098 22 C 2.308807 6.449255 7.896595 7.754569 4.738718 23 C 7.343768 5.146060 5.023717 14.388295 4.310675 24 C 2.447194 6.821750 8.732771 5.378979 5.498715 25 C 6.500372 1.320424 1.351861 12.040570 4.057647 26 C 3.733093 7.961525 9.779837 4.820117 6.771600 27 C 2.817654 6.710245 8.804852 4.821593 5.576629 28 C 4.863265 8.853760 10.760757 3.501610 7.872562 29 C 4.198954 7.743276 9.879726 3.502704 6.867436 30 C 5.053797 8.759861 10.810688 2.586403 7.918544 31 C 6.446538 9.910008 11.986083 1.159346 9.237337 32 H 3.318468 4.919016 5.906095 10.903080 2.133281 33 H 3.002788 2.713711 4.197052 9.435438 2.149534 34 H 3.964455 3.294982 3.911355 11.009364 2.193959 35 H 2.723047 5.313467 7.082251 9.197567 2.807671 36 H 4.011503 5.450435 6.766843 10.951511 2.749294 37 H 3.221708 6.383483 7.831528 10.053560 3.485251 38 H 3.782009 2.024129 4.125281 9.690128 1.926925 39 H 5.189275 3.556984 4.898058 11.383621 2.705870 40 H 7.565893 5.763480 5.182585 15.000273 4.704875 41 H 7.498184 5.183089 5.600930 13.838232 4.699006 42 H 6.375164 3.221530 2.147717 13.011185 3.913944 43 H 3.347980 7.278382 8.620434 7.726032 5.746737 44 H 7.231677 2.096506 2.143625 12.286293 4.891619 45 H 4.093634 8.313246 9.966589 5.620304 7.049260 46 H 2.434544 6.011864 8.165537 5.639196 4.812441 47 H 5.827074 9.776193 11.615169 3.481900 8.842564 48 H 4.825738 7.930215 10.131824 3.483991 7.206224 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389922 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858844 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792730 2.523679 3.431076 5.994749 5.372748 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528310 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154759 26 C 6.146773 6.635927 8.274184 6.575671 4.716040 27 C 5.187958 5.823519 7.003833 5.292655 4.105376 28 C 7.332087 7.776340 9.373390 7.633564 5.959291 29 C 6.545844 7.093316 8.268692 6.555601 5.487095 30 C 7.507949 7.980780 9.375657 7.629142 6.285988 31 C 8.879508 9.308907 10.672539 8.926948 7.694595 32 H 1.090641 2.805692 2.628633 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621314 34 H 2.715229 1.085615 2.893404 4.194195 3.008216 35 H 2.151777 4.155427 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752027 3.734428 39 H 3.712561 3.898033 2.124242 3.552344 4.882934 40 H 5.155585 5.039705 3.415712 5.651993 6.463825 41 H 5.584109 5.719301 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754554 6.230476 5.511273 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334681 6.778856 8.536784 6.902065 4.844271 46 H 4.531229 5.256175 6.165951 4.509266 3.695566 47 H 8.270660 8.661513 10.351783 8.615405 6.853902 48 H 7.004954 7.550444 8.521526 6.865112 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185156 6.825081 4.135125 4.807200 22 C 6.627505 7.217567 1.368473 7.980939 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881473 7.711511 1.466544 9.225510 9.080088 25 C 4.523837 4.143234 7.337642 5.119459 4.774754 26 C 9.087279 9.062012 2.503306 10.448241 10.429212 27 C 8.078018 7.488772 2.473294 9.367077 8.854558 28 C 10.277136 10.048689 3.768772 11.628332 11.426181 29 C 9.392932 8.650079 3.749522 10.663396 10.002943 30 C 10.419188 9.869272 4.258907 11.731125 11.237919 31 C 11.761266 11.082828 5.685944 13.057199 12.439420 32 H 2.761579 3.824068 4.306196 3.977804 4.789461 33 H 4.117273 4.454048 3.617692 5.440106 5.704795 34 H 2.947995 4.202083 4.637321 4.235026 5.204265 35 H 4.566866 3.786211 4.039141 5.583872 4.947038 36 H 3.394637 2.931282 5.316829 4.169747 3.784818 37 H 4.568006 4.564959 4.303033 5.521085 5.514579 38 H 3.952276 2.851350 4.887858 4.999290 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345653 4.694964 7.053598 4.010631 5.209774 43 H 7.539528 8.249235 2.209788 8.884447 9.510187 44 H 5.392092 4.657548 8.076718 5.859175 5.171165 45 H 9.207908 9.452205 2.733507 10.575128 10.796872 46 H 7.318977 6.535651 2.657482 8.560243 7.886863 47 H 11.204510 11.073738 4.641905 12.566111 12.451265 48 H 9.732082 8.733714 4.614226 10.944533 10.048982 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762302 8.797955 0.000000 24 C 7.878622 2.532867 9.734281 0.000000 25 C 2.085930 7.652763 5.207253 8.105144 0.000000 26 C 8.906060 3.021462 11.032090 1.398743 9.206067 27 C 8.104486 3.763970 9.682246 1.398494 7.992025 28 C 9.983163 4.400940 12.126406 2.417226 10.079486 29 C 9.272728 4.943523 10.907305 2.417659 8.979726 30 C 10.153787 5.204283 12.074622 2.792578 9.980314 31 C 11.406274 6.607972 13.338714 4.219634 11.089696 32 H 4.768567 4.223064 4.824142 5.677383 5.909249 33 H 3.240419 3.776876 6.089426 4.642059 3.879258 34 H 2.643291 4.396713 5.189313 5.919776 4.126104 35 H 6.313292 4.840974 5.711868 4.818371 6.491325 36 H 5.974594 5.788531 4.304070 6.340347 6.423945 37 H 6.864765 4.694059 5.912767 5.331791 7.509857 38 H 3.744703 5.587396 5.047729 5.585480 3.223569 39 H 4.672173 7.181947 3.363874 7.314771 4.223437 40 H 4.584983 8.497383 2.156068 9.953556 5.815341 41 H 5.639998 9.352899 2.136455 9.738876 5.285534 42 H 1.077141 6.814443 4.892894 8.220927 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436293 44 H 3.126614 8.501046 5.733565 8.715857 1.076988 45 H 9.008582 2.724170 11.278818 2.156087 9.527827 46 H 7.515392 4.023437 8.777903 2.138731 7.299403 47 H 10.822121 5.060440 13.114493 3.397067 10.976541 48 H 9.635806 5.881504 11.055454 3.397677 9.127392 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365823 33 H 5.695711 4.976595 6.799548 6.207715 7.024843 34 H 6.917456 6.425333 8.151064 7.736794 8.517313 35 H 6.166112 4.570937 7.090870 5.750996 6.917343 36 H 7.647270 6.265140 8.686721 7.492902 8.623348 37 H 6.512488 5.468101 7.586730 6.707418 7.675671 38 H 6.887026 5.273269 7.747545 6.349554 7.517238 39 H 8.693795 6.914037 9.572505 7.983129 9.260664 40 H 11.119435 10.201011 12.348093 11.524696 12.538557 41 H 11.113128 9.380834 12.035427 10.449437 11.737697 42 H 9.182988 8.602606 10.339698 9.826468 10.637131 43 H 2.913317 4.307054 4.246294 5.305731 5.284607 44 H 9.819646 8.462280 10.591210 9.341211 10.375244 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341804 3.322681 0.000000 34 H 9.886260 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234177 4.681993 0.000000 36 H 9.892003 2.505137 4.715658 4.516768 1.771068 37 H 8.973401 2.479928 4.891432 4.823016 1.768440 38 H 8.688039 4.021712 2.538029 3.479886 3.448043 39 H 10.405980 4.269863 4.487345 4.652017 3.446326 40 H 13.891143 4.515131 6.118418 4.702039 6.468367 41 H 12.874691 5.757685 6.553063 6.206230 5.492551 42 H 11.936030 4.685963 3.633569 2.541752 6.704946 43 H 6.618128 5.157120 4.593337 5.157135 5.899031 44 H 11.396600 6.843620 4.766000 5.174036 7.100781 45 H 4.570971 6.836614 5.865799 6.895554 6.650241 46 H 4.586521 5.539871 4.525011 5.958805 3.686476 47 H 2.666466 8.938914 7.668174 8.969828 8.116822 48 H 2.667200 8.010814 6.718898 8.293381 5.949803 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046422 4.599168 2.390651 0.000000 40 H 4.994795 6.192358 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715912 2.495081 4.285203 42 H 6.209638 6.989637 4.556368 5.338323 4.225038 43 H 6.830803 5.667529 6.562420 8.233625 9.334854 44 H 7.100687 8.264437 3.741262 4.581371 6.583579 45 H 7.981709 6.759225 7.385312 9.195604 11.159095 46 H 5.409109 4.818920 4.404805 5.906562 9.444299 47 H 9.681154 8.514765 8.760324 10.623418 13.249251 48 H 7.713999 7.088231 6.465805 7.962781 11.861795 41 42 43 44 45 41 H 0.000000 42 H 6.128596 0.000000 43 H 10.391716 7.460996 0.000000 44 H 5.482545 4.154861 9.288132 0.000000 45 H 11.553766 9.165546 2.252270 10.218915 0.000000 46 H 8.366617 8.073715 4.772872 7.742203 4.281011 47 H 13.082160 11.133667 4.696164 11.496026 2.449881 48 H 10.389608 10.275759 6.323412 9.379311 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938366249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540125728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3570 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 619. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000631 -0.000003420 -0.000002143 2 9 0.000000326 -0.000003653 -0.000001048 3 9 0.000000264 -0.000000281 -0.000000886 4 8 -0.000000206 0.000001415 0.000000596 5 7 -0.000000653 -0.000001884 0.000003072 6 7 0.000000299 0.000000228 -0.000001442 7 7 -0.000000985 -0.000000304 0.000003984 8 7 -0.000001083 -0.000002364 0.000005195 9 7 -0.000000320 0.000005463 0.000000858 10 6 0.000000050 -0.000000360 -0.000000041 11 6 0.000000513 -0.000000655 -0.000001977 12 6 -0.000000264 -0.000001933 0.000001376 13 6 0.000000072 -0.000000341 -0.000000281 14 6 0.000000788 0.000001035 -0.000003305 15 6 0.000000471 -0.000001098 -0.000001763 16 6 0.000000204 -0.000002014 -0.000000706 17 6 -0.000000031 0.000001327 -0.000000055 18 6 0.000000287 -0.000000618 -0.000001257 19 6 0.000000352 -0.000002001 -0.000000966 20 6 0.000000015 0.000001376 -0.000000236 21 6 -0.000000876 -0.000003189 0.000003650 22 6 0.000000462 -0.000002536 -0.000001551 23 6 0.000000125 -0.000000314 -0.000000717 24 6 0.000000194 0.000000685 -0.000000849 25 6 -0.000001407 -0.000000672 0.000005320 26 6 0.000000348 0.000000012 -0.000000787 27 6 0.000000054 0.000002653 -0.000000506 28 6 0.000000092 0.000001280 -0.000000629 29 6 0.000000065 0.000003856 0.000000210 30 6 -0.000000001 0.000003189 0.000000005 31 6 -0.000000631 0.000004305 0.000000679 32 1 0.000000694 -0.000001966 -0.000002589 33 1 -0.000000373 -0.000001695 0.000001710 34 1 -0.000000062 -0.000003380 0.000000711 35 1 0.000000608 0.000002312 -0.000002737 36 1 0.000000811 0.000001345 -0.000003436 37 1 0.000001136 0.000000748 -0.000004680 38 1 -0.000000521 0.000001474 0.000001945 39 1 -0.000000146 0.000002628 0.000000327 40 1 0.000000427 -0.000003325 -0.000001350 41 1 -0.000000076 0.000002687 -0.000000037 42 1 -0.000000609 -0.000004546 0.000003055 43 1 0.000000519 -0.000003458 -0.000001620 44 1 -0.000001573 0.000000344 0.000006374 45 1 0.000000318 -0.000001488 -0.000001191 46 1 -0.000000035 0.000003124 -0.000000340 47 1 0.000000033 0.000000682 -0.000000414 48 1 -0.000000306 0.000005325 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000044 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 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.89D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00261 0.00314 0.00371 0.00604 Eigenvalues --- 0.00725 0.00965 0.01362 0.01425 0.01598 Eigenvalues --- 0.01772 0.01861 0.01928 0.02113 0.02119 Eigenvalues --- 0.02180 0.02186 0.02198 0.02222 0.02227 Eigenvalues --- 0.02229 0.02243 0.02256 0.02263 0.02285 Eigenvalues --- 0.02300 0.02316 0.02322 0.02333 0.02459 Eigenvalues --- 0.02506 0.02541 0.03027 0.03175 0.03936 Eigenvalues --- 0.04519 0.04919 0.05176 0.05576 0.05673 Eigenvalues --- 0.05756 0.05915 0.06056 0.06298 0.06573 Eigenvalues --- 0.07681 0.08298 0.08592 0.09237 0.12736 Eigenvalues --- 0.15201 0.15343 0.15673 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16022 Eigenvalues --- 0.16036 0.16062 0.16128 0.16785 0.16990 Eigenvalues --- 0.18128 0.19226 0.19931 0.22005 0.22264 Eigenvalues --- 0.22822 0.22850 0.23342 0.23984 0.24171 Eigenvalues --- 0.24544 0.24703 0.24839 0.24964 0.25050 Eigenvalues --- 0.25072 0.25464 0.25950 0.27354 0.27493 Eigenvalues --- 0.28920 0.29420 0.29542 0.30312 0.32209 Eigenvalues --- 0.32656 0.33354 0.33495 0.34889 0.34965 Eigenvalues --- 0.35003 0.35108 0.35224 0.35577 0.35884 Eigenvalues --- 0.35930 0.35943 0.35971 0.36031 0.36070 Eigenvalues --- 0.36148 0.36206 0.36444 0.36499 0.36568 Eigenvalues --- 0.37349 0.41634 0.42311 0.42922 0.43426 Eigenvalues --- 0.43985 0.44706 0.45552 0.46023 0.46574 Eigenvalues --- 0.47209 0.47352 0.47985 0.48152 0.48321 Eigenvalues --- 0.48659 0.49399 0.49500 0.50087 0.52445 Eigenvalues --- 0.53591 0.53814 0.56013 0.56890 0.60955 Eigenvalues --- 0.65580 0.66127 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.51969742D-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= 1.28519369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005957 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12506 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 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0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13778 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05225 0.00000 0.00000 0.00005 0.00005 -3.05220 D90 0.08924 0.00000 0.00000 0.00005 0.00005 0.08929 D91 0.09308 0.00000 0.00000 0.00006 0.00006 0.09313 D92 -3.04862 0.00000 0.00000 0.00006 0.00006 -3.04856 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00298 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000060 0.000004 NO Predicted change in Energy=-2.108185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741470 -1.575632 2.602841 2 9 0 -3.555516 -0.939172 1.736273 3 9 0 -6.925966 -0.954074 -1.501455 4 8 0 -0.782204 0.310112 -1.217526 5 7 0 -2.177641 1.986194 0.806216 6 7 0 1.561668 -1.046299 0.238710 7 7 0 -1.968557 2.726216 -0.303413 8 7 0 -3.789696 3.459433 0.799814 9 7 0 8.652791 0.785450 -1.743755 10 6 0 -1.501963 -0.187032 -0.117416 11 6 0 -0.865049 -1.549587 0.272169 12 6 0 -1.371978 0.812377 1.051550 13 6 0 -2.968245 -0.396570 -0.486172 14 6 0 -0.773335 -2.476934 -0.936294 15 6 0 0.490026 -1.368840 0.889339 16 6 0 -3.929120 -0.765132 0.447864 17 6 0 -3.408114 -0.224628 -1.795766 18 6 0 2.653990 -0.937617 1.067525 19 6 0 -5.261124 -0.958791 0.142369 20 6 0 -4.735921 -0.409058 -2.155698 21 6 0 -3.272536 2.426775 1.439563 22 6 0 2.394057 -1.187752 2.387596 23 6 0 -5.639514 -0.773197 -1.175243 24 6 0 3.949902 -0.572973 0.485805 25 6 0 -2.960280 3.596857 -0.258822 26 6 0 5.119903 -0.547992 1.251936 27 6 0 4.023257 -0.240640 -0.870646 28 6 0 6.329630 -0.198280 0.684510 29 6 0 5.228522 0.109790 -1.449147 30 6 0 6.390534 0.133397 -0.673008 31 6 0 7.638624 0.493329 -1.263948 32 1 0 -1.521608 -1.989192 1.023952 33 1 0 -0.327869 1.109783 1.131689 34 1 0 -1.694848 0.379527 1.993334 35 1 0 -0.095325 -2.053772 -1.672945 36 1 0 -1.753116 -2.610062 -1.391961 37 1 0 -0.396295 -3.451844 -0.632660 38 1 0 -1.016345 1.248792 -1.307215 39 1 0 -2.679275 0.054679 -2.541719 40 1 0 -5.972494 -1.239906 0.903203 41 1 0 -5.070501 -0.274808 -3.173310 42 1 0 -3.641588 1.975410 2.345269 43 1 0 3.068407 -1.165659 3.226094 44 1 0 -3.080690 4.355172 -1.014046 45 1 0 5.090453 -0.809692 2.300141 46 1 0 3.118769 -0.260774 -1.459938 47 1 0 7.229055 -0.182774 1.282653 48 1 0 5.277254 0.366206 -2.497529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719011 4.673654 0.000000 4 O 4.524690 4.239918 6.278901 0.000000 5 N 4.943245 3.364716 6.042940 2.975236 0.000000 6 N 2.557740 5.332893 8.664676 3.074770 4.847732 7 N 5.856317 4.484844 6.289336 2.842639 1.350046 8 N 7.009583 4.503278 5.883117 4.799260 2.183849 9 N 9.330413 12.811232 15.677446 9.461606 11.191174 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830833 3.123271 6.343113 2.384226 3.809180 12 C 3.546231 2.881772 6.362780 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153054 6.363440 2.801213 4.992788 15 C 1.744154 4.155517 7.802876 2.979317 4.287145 16 C 5.207230 1.352726 3.580032 3.719241 3.281142 17 C 6.196129 3.606606 3.604718 2.741480 3.629340 18 C 2.534165 6.245414 9.918442 4.311115 5.653460 19 C 6.516559 2.334526 2.339633 4.849758 4.315263 20 C 7.348905 4.101441 2.349760 4.126652 4.588569 21 C 5.786598 3.390828 5.781633 4.212141 1.339416 22 C 1.711089 5.990278 10.101592 5.032805 5.785768 23 C 7.458873 3.584344 1.339436 4.976827 4.850256 24 C 3.972557 7.617682 11.062502 5.106271 6.648217 25 C 6.974719 4.991018 6.162935 4.057810 2.083522 26 C 4.695920 8.697730 12.363212 6.455187 7.737888 27 C 4.961597 8.044985 10.990560 4.849341 6.798661 28 C 6.066681 9.968512 13.455872 7.379321 8.784099 29 C 6.276375 9.402476 12.201070 6.018521 7.966103 30 C 6.750103 10.289750 13.386489 7.195547 8.890139 31 C 8.173335 11.677421 14.638261 8.422949 10.142647 32 H 2.790241 2.397233 6.054440 3.295108 4.035032 33 H 3.243336 3.870587 7.397827 2.522837 2.072604 34 H 3.182733 2.295024 6.430913 3.338766 2.055168 35 H 4.383057 4.983776 6.920723 2.503429 5.177220 36 H 4.821976 3.978237 5.432556 3.082290 5.112512 37 H 3.909367 4.680390 7.044875 3.826657 5.900493 38 H 5.133793 4.527405 6.309831 0.971590 2.521698 39 H 6.389516 4.478477 4.487106 2.327577 3.897571 40 H 6.933887 2.574146 2.602535 5.817143 4.981771 41 H 8.296691 5.180788 2.588291 4.749392 5.414555 42 H 5.646897 2.978770 5.845195 4.862387 2.124133 43 H 2.443596 6.793175 11.058119 6.062249 6.581110 44 H 7.928759 5.984964 6.573569 4.656926 3.121043 45 H 4.426279 8.665305 12.604258 6.936573 7.929312 46 H 4.887389 7.431155 10.068718 3.949970 6.183549 47 H 6.765479 10.820577 14.446826 8.406788 9.665264 48 H 7.096327 9.881646 12.314783 6.193431 8.313516 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018088 2.251947 0.000000 9 N 7.587456 10.892850 12.978267 0.000000 10 C 3.201719 2.956234 4.401334 10.330040 0.000000 11 C 2.478584 4.453259 5.824281 10.005280 1.553703 12 C 3.566744 2.419630 3.593833 10.407230 1.543436 13 C 4.633327 3.283987 4.146962 11.748496 1.526391 14 C 2.979865 5.376045 6.881348 10.007347 2.538722 15 C 1.294515 4.923086 6.452616 8.843352 2.525520 16 C 5.501959 4.074032 4.241492 12.865146 2.558287 17 C 5.432585 3.606511 4.522714 12.103239 2.540017 18 C 1.375469 6.055666 7.805563 6.845280 4.386276 19 C 6.824033 4.961753 4.702981 14.149094 3.846347 20 C 6.767489 4.573752 4.959396 13.448203 3.829148 21 C 6.072381 2.197268 1.320271 12.451541 3.520100 22 C 2.308807 6.449269 7.896593 7.754568 4.738723 23 C 7.343764 5.146057 5.023727 14.388279 4.310674 24 C 2.447193 6.821706 8.732714 5.378978 5.498697 25 C 6.500342 1.320424 1.351861 12.040451 4.057647 26 C 3.733091 7.961521 9.779817 4.820117 6.771597 27 C 2.817655 6.710129 8.804727 4.821593 5.576584 28 C 4.863263 8.853732 10.760712 3.501610 7.872551 29 C 4.198954 7.743147 9.879584 3.502703 6.867389 30 C 5.053796 8.759778 10.810587 2.586403 7.918514 31 C 6.446536 9.909911 11.985967 1.159346 9.237303 32 H 3.318470 4.919017 5.906096 10.903083 2.133280 33 H 3.002740 2.713711 4.197052 9.435339 2.149533 34 H 3.964414 3.294983 3.911355 11.009279 2.193960 35 H 2.723060 5.313464 7.082255 9.197593 2.807671 36 H 4.011513 5.450432 6.766853 10.951537 2.749294 37 H 3.221731 6.383481 7.831533 10.053613 3.485251 38 H 3.781994 2.024131 4.125286 9.690069 1.926924 39 H 5.189272 3.556999 4.898084 11.383606 2.705870 40 H 7.565886 5.763467 5.182574 15.000247 4.704875 41 H 7.498183 5.183099 5.600958 13.838227 4.699006 42 H 6.375123 3.221530 2.147717 13.011067 3.913946 43 H 3.347980 7.278401 8.620434 7.726031 5.746743 44 H 7.231651 2.096506 2.143625 12.286170 4.891620 45 H 4.093630 8.313289 9.966618 5.620305 7.049273 46 H 2.434546 6.011701 8.165373 5.639196 4.812376 47 H 5.827071 9.776190 11.615149 3.481900 8.842561 48 H 4.825738 7.930042 10.131640 3.483990 7.206164 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057475 0.000000 15 C 1.499933 2.872469 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847744 4.481988 17 C 3.535400 3.650813 1.392152 3.571223 4.869755 18 C 3.659336 4.389893 5.858007 4.258092 2.213695 19 C 4.437494 4.369107 2.443041 4.858859 5.813934 20 C 4.709458 4.805669 2.431492 4.633049 6.124048 21 C 4.792730 2.523679 3.431082 5.994753 5.372738 22 C 3.902273 4.468619 6.135046 4.768921 2.429588 23 C 5.049089 5.067989 2.784303 5.161348 6.495272 24 C 4.917639 5.528261 6.988321 5.287382 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146771 6.635908 8.274182 6.575669 4.716039 27 C 5.187958 5.823422 7.003802 5.292695 4.105376 28 C 7.332085 7.776304 9.373382 7.633569 5.959290 29 C 6.545844 7.093216 8.268658 6.555642 5.487095 30 C 7.507948 7.980708 9.375634 7.629166 6.285987 31 C 8.879506 9.308828 10.672513 8.926975 7.694594 32 H 1.090641 2.805697 2.628627 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164076 2.621308 34 H 2.715227 1.085615 2.893409 4.194195 3.008200 35 H 2.151777 4.155421 3.522559 1.086930 2.716076 36 H 2.163931 4.222452 2.682637 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752022 3.734435 39 H 3.712553 3.898040 2.124242 3.552332 4.882934 40 H 5.155589 5.039704 3.415712 5.652012 6.463821 41 H 5.584103 5.719308 3.413945 5.321582 6.972911 42 H 4.942926 2.859630 3.754562 6.230482 5.511259 43 H 4.934082 5.325250 7.128365 5.814113 3.485650 44 H 6.436583 4.442722 4.782295 7.211630 7.009794 45 H 6.334677 6.778872 8.536793 6.902045 4.844269 46 H 4.531229 5.256047 6.165906 4.509328 3.695565 47 H 8.270658 8.661495 10.351781 8.615401 6.853900 48 H 7.004954 7.550319 8.521481 6.865168 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614459 6.742100 0.000000 19 C 1.380241 2.780110 7.969027 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406295 4.185173 6.825046 4.135124 4.807218 22 C 6.627498 7.217570 1.368473 7.980931 8.490258 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881457 7.711506 1.466544 9.225498 9.080085 25 C 4.523826 4.143247 7.337621 5.119449 4.774766 26 C 9.087271 9.062016 2.503306 10.448234 10.429216 27 C 8.077987 7.488751 2.473293 9.367052 8.854543 28 C 10.277123 10.048688 3.768772 11.628321 11.426182 29 C 9.392898 8.650056 3.749522 10.663369 10.002927 30 C 10.419163 9.869259 4.258906 11.731105 11.237910 31 C 11.761238 11.082812 5.685943 13.057177 12.439409 32 H 2.761578 3.824056 4.306196 3.977800 4.789448 33 H 4.117272 4.454050 3.617658 5.440106 5.704798 34 H 2.947998 4.202091 4.637282 4.235031 5.204273 35 H 4.566881 3.786215 4.039148 5.583890 4.947046 36 H 3.394660 2.931275 5.316835 4.169770 3.784817 37 H 4.568020 4.564953 4.303046 5.521100 5.514577 38 H 3.952272 2.851352 4.887857 4.999286 4.159764 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633343 1.078861 3.402396 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345653 4.694981 7.053557 4.010636 5.209794 43 H 7.539521 8.249240 2.209788 8.884438 9.510188 44 H 5.392081 4.657560 8.076702 5.859163 5.171174 45 H 9.207911 9.452217 2.733507 10.575129 10.796882 46 H 7.318936 6.535617 2.657481 8.560211 7.886839 47 H 11.204502 11.073743 4.641905 12.566105 12.451269 48 H 9.732039 8.733681 4.614226 10.944500 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787772 0.000000 23 C 4.762312 8.797951 0.000000 24 C 7.878563 2.532867 9.734274 0.000000 25 C 2.085930 7.652773 5.207254 8.105096 0.000000 26 C 8.906035 3.021465 11.032088 1.398743 9.206059 27 C 8.104367 3.763968 9.682229 1.398494 7.991903 28 C 9.983116 4.400942 12.126402 2.417226 10.079453 29 C 9.272596 4.943521 10.907286 2.417658 8.979587 30 C 10.153691 5.204282 12.074610 2.792577 9.980222 31 C 11.406165 6.607972 13.338700 4.219633 11.089587 32 H 4.768568 4.223063 4.824133 5.677385 5.909249 33 H 3.240419 3.776883 6.089427 4.642000 3.879259 34 H 2.643291 4.396697 5.189321 5.919722 4.126104 35 H 6.313293 4.840971 5.711883 4.818385 6.491326 36 H 5.974604 5.788529 4.304083 6.340359 6.423947 37 H 6.864768 4.694052 5.912774 5.331819 7.509858 38 H 3.744707 5.587416 5.047727 5.585460 3.223572 39 H 4.672195 7.181955 3.363874 7.314769 4.223459 40 H 4.584976 8.497371 2.156068 9.953541 5.815325 41 H 5.640020 9.352902 2.136454 9.738876 5.285552 42 H 1.077141 6.814426 4.892909 8.220863 3.142381 43 H 7.503655 1.076251 9.764922 2.938961 8.436307 44 H 3.126614 8.501060 5.733562 8.715814 1.076988 45 H 9.008602 2.724175 11.278822 2.156086 9.527869 46 H 7.515238 4.023433 8.777878 2.138731 7.299235 47 H 10.822096 5.060443 13.114492 3.397066 10.976534 48 H 9.635639 5.881501 11.055429 3.397676 9.127206 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799904 6.114938 8.060057 7.489071 8.365825 33 H 5.695691 4.976473 6.799506 6.207590 7.024756 34 H 6.917426 6.425240 8.151019 7.736697 8.517238 35 H 6.166109 4.570979 7.090873 5.751037 6.917366 36 H 7.647268 6.265175 8.686726 7.492939 8.623369 37 H 6.512487 5.468172 7.586743 6.707492 7.675716 38 H 6.887033 5.273196 7.747537 6.349475 7.517192 39 H 8.693803 6.914018 9.572508 7.983107 9.260654 40 H 11.119425 10.200986 12.348079 11.524668 12.538535 41 H 11.113135 9.380825 12.035432 10.449427 11.737694 42 H 9.182955 8.602490 10.339644 9.826341 10.637033 43 H 2.913322 4.307050 4.246297 5.305727 5.284606 44 H 9.819645 8.462158 10.591182 9.341070 10.375152 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151206 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762543 0.000000 33 H 8.341709 3.322689 0.000000 34 H 9.886179 2.565257 1.773228 0.000000 35 H 8.152851 3.051509 4.234162 4.681988 0.000000 36 H 9.892027 2.505137 4.715653 4.516776 1.771068 37 H 8.973452 2.479928 4.891426 4.823016 1.768440 38 H 8.687985 4.021712 2.538026 3.479887 3.448038 39 H 10.405967 4.269849 4.487347 4.652024 3.446322 40 H 13.891119 4.515130 6.118418 4.702043 6.468387 41 H 12.874687 5.757670 6.553066 6.206239 5.492557 42 H 11.935921 4.685965 3.633569 2.541751 6.704948 43 H 6.618127 5.157119 4.593350 5.157121 5.899028 44 H 11.396490 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836609 5.865823 6.895555 6.650221 46 H 4.586521 5.539876 4.524850 5.958689 3.686545 47 H 2.666466 8.938912 7.668154 8.969798 8.116817 48 H 2.667199 8.010820 6.718745 8.293264 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789099 0.000000 39 H 3.046401 4.599154 2.390657 0.000000 40 H 4.994823 6.192378 5.970174 4.938495 0.000000 41 H 4.430763 6.196504 4.715915 2.495081 4.285202 42 H 6.209652 6.989641 4.556371 5.338343 4.225037 43 H 6.830800 5.667520 6.562444 8.233635 9.334840 44 H 7.100687 8.264438 3.741265 4.581393 6.583560 45 H 7.981691 6.759193 7.385348 9.195621 11.159091 46 H 5.409162 4.819023 4.404689 5.906528 9.444268 47 H 9.681150 8.514763 8.760332 10.623427 13.249241 48 H 7.714049 7.088328 6.465694 7.962748 11.861762 41 42 43 44 45 41 H 0.000000 42 H 6.128621 0.000000 43 H 10.391719 7.460979 0.000000 44 H 5.482562 4.154860 9.288152 0.000000 45 H 11.553777 9.165554 2.252281 10.218965 0.000000 46 H 8.366599 8.073571 4.772866 7.742033 4.281010 47 H 13.082169 11.133633 4.696170 11.496026 2.449882 48 H 10.389592 10.275601 6.323407 9.379116 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953925848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555685292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000000 0.000004 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1299 384. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000612 -0.000003289 -0.000001957 2 9 0.000000409 -0.000003680 -0.000001049 3 9 0.000000262 -0.000000290 -0.000000878 4 8 -0.000000245 0.000001443 0.000000670 5 7 -0.000000727 -0.000001888 0.000002958 6 7 0.000000344 0.000000238 -0.000001368 7 7 -0.000001112 -0.000000473 0.000004054 8 7 -0.000001582 -0.000002708 0.000005068 9 7 -0.000000303 0.000005412 0.000000856 10 6 0.000000077 -0.000000219 -0.000000084 11 6 0.000000493 -0.000000745 -0.000001914 12 6 -0.000000324 -0.000001904 0.000001302 13 6 0.000000041 -0.000000352 -0.000000274 14 6 0.000000789 0.000001013 -0.000003387 15 6 0.000000482 -0.000001091 -0.000001910 16 6 0.000000248 -0.000001990 -0.000000814 17 6 -0.000000044 0.000001352 0.000000006 18 6 0.000000354 -0.000000538 -0.000001322 19 6 0.000000403 -0.000002023 -0.000000908 20 6 0.000000049 0.000001395 -0.000000228 21 6 -0.000000606 -0.000003118 0.000003835 22 6 0.000000507 -0.000002561 -0.000001706 23 6 0.000000107 -0.000000317 -0.000000773 24 6 0.000000198 0.000000694 -0.000000732 25 6 -0.000000904 -0.000000370 0.000005377 26 6 0.000000058 -0.000000007 -0.000000797 27 6 -0.000000026 0.000002573 -0.000000352 28 6 0.000000072 0.000001163 -0.000000076 29 6 -0.000000397 0.000003814 -0.000000112 30 6 -0.000000070 0.000003159 0.000000001 31 6 -0.000000170 0.000004491 0.000000441 32 1 0.000000723 -0.000001957 -0.000002603 33 1 -0.000000384 -0.000001706 0.000001767 34 1 -0.000000097 -0.000003411 0.000000723 35 1 0.000000599 0.000002273 -0.000002728 36 1 0.000000853 0.000001349 -0.000003422 37 1 0.000001119 0.000000748 -0.000004675 38 1 -0.000000551 0.000001460 0.000001940 39 1 -0.000000183 0.000002652 0.000000345 40 1 0.000000401 -0.000003348 -0.000001347 41 1 -0.000000069 0.000002696 -0.000000051 42 1 -0.000000584 -0.000004514 0.000003024 43 1 0.000000493 -0.000003503 -0.000001618 44 1 -0.000001598 0.000000373 0.000006344 45 1 0.000000377 -0.000001438 -0.000001263 46 1 0.000000043 0.000003121 -0.000000352 47 1 0.000000122 0.000000703 -0.000000391 48 1 -0.000000256 0.000005321 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001938 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 0.000000061 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= -1.96D-11 DEPred=-2.11D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.44D-04 DXMaxT set to 5.89D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00125 0.00217 0.00316 0.00358 0.00607 Eigenvalues --- 0.00737 0.00969 0.01384 0.01425 0.01600 Eigenvalues --- 0.01789 0.01857 0.01925 0.02112 0.02119 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02264 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02332 0.02463 Eigenvalues --- 0.02511 0.02542 0.03085 0.03220 0.03955 Eigenvalues --- 0.04557 0.04921 0.05184 0.05584 0.05675 Eigenvalues --- 0.05757 0.05978 0.06165 0.06479 0.06680 Eigenvalues --- 0.07693 0.08304 0.08564 0.09231 0.12772 Eigenvalues --- 0.15214 0.15278 0.15682 0.15975 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16023 Eigenvalues --- 0.16038 0.16061 0.16124 0.16828 0.16992 Eigenvalues --- 0.18181 0.19322 0.20124 0.21998 0.22265 Eigenvalues --- 0.22830 0.22867 0.23324 0.24028 0.24184 Eigenvalues --- 0.24564 0.24702 0.24857 0.24962 0.25039 Eigenvalues --- 0.25073 0.25445 0.25944 0.27379 0.27528 Eigenvalues --- 0.28947 0.29413 0.29558 0.30474 0.32238 Eigenvalues --- 0.32711 0.33354 0.33437 0.34881 0.34968 Eigenvalues --- 0.35010 0.35109 0.35225 0.35582 0.35891 Eigenvalues --- 0.35933 0.35954 0.35971 0.36030 0.36074 Eigenvalues --- 0.36152 0.36182 0.36455 0.36498 0.36571 Eigenvalues --- 0.37135 0.41603 0.42389 0.42921 0.43448 Eigenvalues --- 0.43862 0.44751 0.45540 0.45974 0.46767 Eigenvalues --- 0.47196 0.47380 0.47962 0.48122 0.48375 Eigenvalues --- 0.48703 0.49308 0.49591 0.50072 0.52486 Eigenvalues --- 0.53592 0.53801 0.56065 0.56893 0.61003 Eigenvalues --- 0.65588 0.66184 1.28799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.14885966D-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: 0.48332 0.51668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 -0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 0.00000 2.07520 A40 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 A41 2.15997 0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 -0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.07504 0.00000 -0.00000 0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A82 2.09413 0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.027047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575601 2.602842 2 9 0 -3.555520 -0.939200 1.736264 3 9 0 -6.925959 -0.954086 -1.501475 4 8 0 -0.782205 0.310136 -1.217512 5 7 0 -2.177663 1.986193 0.806235 6 7 0 1.561674 -1.046290 0.238707 7 7 0 -1.968578 2.726224 -0.303387 8 7 0 -3.789728 3.459421 0.799835 9 7 0 8.652811 0.785391 -1.743770 10 6 0 -1.501966 -0.187021 -0.117410 11 6 0 -0.865045 -1.549575 0.272167 12 6 0 -1.371995 0.812379 1.051565 13 6 0 -2.968245 -0.396566 -0.486173 14 6 0 -0.773325 -2.476914 -0.936302 15 6 0 0.490030 -1.368824 0.889338 16 6 0 -3.929120 -0.765147 0.447856 17 6 0 -3.408112 -0.224610 -1.795766 18 6 0 2.653995 -0.937604 1.067523 19 6 0 -5.261121 -0.958812 0.142354 20 6 0 -4.735916 -0.409044 -2.155705 21 6 0 -3.272564 2.426763 1.439579 22 6 0 2.394060 -1.187726 2.387595 23 6 0 -5.639509 -0.773203 -1.175258 24 6 0 3.949910 -0.572972 0.485801 25 6 0 -2.960306 3.596859 -0.258795 26 6 0 5.119903 -0.547955 1.251941 27 6 0 4.023275 -0.240688 -0.870663 28 6 0 6.329633 -0.198258 0.684512 29 6 0 5.228542 0.109727 -1.449166 30 6 0 6.390548 0.133369 -0.673018 31 6 0 7.638641 0.493285 -1.263961 32 1 0 -1.521600 -1.989188 1.023948 33 1 0 -0.327888 1.109791 1.131715 34 1 0 -1.694868 0.379520 1.993343 35 1 0 -0.095317 -2.053745 -1.672950 36 1 0 -1.753105 -2.610044 -1.391970 37 1 0 -0.396280 -3.451824 -0.632673 38 1 0 -1.016353 1.248816 -1.307195 39 1 0 -2.679273 0.054713 -2.541714 40 1 0 -5.972492 -1.239942 0.903181 41 1 0 -5.070494 -0.274784 -3.173316 42 1 0 -3.641618 1.975390 2.345280 43 1 0 3.068410 -1.165631 3.226093 44 1 0 -3.080717 4.355179 -1.014014 45 1 0 5.090447 -0.809613 2.300156 46 1 0 3.118792 -0.260849 -1.459962 47 1 0 7.229053 -0.182724 1.282662 48 1 0 5.277282 0.366103 -2.497558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943230 3.364724 6.042937 2.975235 0.000000 6 N 2.557740 5.332899 8.664678 3.074774 4.847750 7 N 5.856299 4.484851 6.289334 2.842637 1.350046 8 N 7.009569 4.503290 5.883113 4.799258 2.183849 9 N 9.330413 12.811252 15.677454 9.461625 11.191230 10 C 3.789583 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546216 2.881774 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153044 6.363437 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207229 1.352726 3.580032 3.719242 3.281145 17 C 6.196126 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245422 9.918445 4.311115 5.653475 19 C 6.516560 2.334526 2.339633 4.849758 4.315265 20 C 7.348905 4.101441 2.349760 4.126652 4.588563 21 C 5.786586 3.390840 5.781630 4.212141 1.339416 22 C 1.711089 5.990283 10.101594 5.032797 5.785768 23 C 7.458874 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617694 11.062506 5.106277 6.648244 25 C 6.974702 4.991029 6.162934 4.057808 2.083522 26 C 4.695919 8.697736 12.363213 6.455184 7.737896 27 C 4.961598 8.045005 10.990568 4.849366 6.798722 28 C 6.066681 9.968522 13.455874 7.379323 8.784118 29 C 6.276376 9.402497 12.201079 6.018547 7.966168 30 C 6.750103 10.289766 13.386495 7.195561 8.890184 31 C 8.173335 11.677440 14.638268 8.422966 10.142698 32 H 2.790243 2.397227 6.054444 3.295108 4.035031 33 H 3.243313 3.870588 7.397826 2.522839 2.072603 34 H 3.182725 2.295024 6.430908 3.338766 2.055168 35 H 4.383062 4.983769 6.920717 2.503433 5.177222 36 H 4.821982 3.978224 5.432551 3.082294 5.112509 37 H 3.909380 4.680378 7.044872 3.826660 5.900493 38 H 5.133777 4.527408 6.309831 0.971590 2.521697 39 H 6.389512 4.478477 4.487106 2.327577 3.897562 40 H 6.933890 2.574146 2.602535 5.817144 4.981774 41 H 8.296690 5.180788 2.588291 4.749392 5.414547 42 H 5.646889 2.978783 5.845191 4.862386 2.124133 43 H 2.443595 6.793181 11.058122 6.062240 6.581109 44 H 7.928741 5.984974 6.573568 4.656924 3.121043 45 H 4.426278 8.665304 12.604256 6.936560 7.929297 46 H 4.887392 7.431181 10.068730 3.950011 6.183630 47 H 6.765478 10.820583 14.446826 8.406785 9.665272 48 H 7.096328 9.881672 12.314795 6.193467 8.313600 6 7 8 9 10 6 N 0.000000 7 N 5.195037 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587457 10.892908 12.978334 0.000000 10 C 3.201726 2.956233 4.401333 10.330060 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566763 2.419630 3.593833 10.407274 1.543436 13 C 4.633332 3.283986 4.146961 11.748512 1.526391 14 C 2.979858 5.376045 6.881347 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074036 4.241497 12.865162 2.558287 17 C 5.432588 3.606504 4.522705 12.103250 2.540017 18 C 1.375469 6.055676 7.805579 6.845281 4.386280 19 C 6.824036 4.961756 4.702984 14.149107 3.846347 20 C 6.767491 4.573746 4.959386 13.448211 3.829148 21 C 6.072400 2.197268 1.320271 12.451601 3.520100 22 C 2.308807 6.449263 7.896594 7.754568 4.738721 23 C 7.343767 5.146056 5.023723 14.388289 4.310675 24 C 2.447194 6.821730 8.732743 5.378979 5.498706 25 C 6.500358 1.320424 1.351861 12.040515 4.057647 26 C 3.733092 7.961524 9.779826 4.820117 6.771599 27 C 2.817654 6.710191 8.804793 4.821593 5.576608 28 C 4.863264 8.853748 10.760734 3.501610 7.872557 29 C 4.198954 7.743217 9.879659 3.502703 6.867414 30 C 5.053797 8.759823 10.810640 2.586403 7.918530 31 C 6.446537 9.909964 11.986027 1.159346 9.237321 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002764 2.713712 4.197052 9.435391 2.149534 34 H 3.964435 3.294982 3.911355 11.009324 2.193959 35 H 2.723052 5.313465 7.082255 9.197579 2.807672 36 H 4.011508 5.450431 6.766849 10.951522 2.749293 37 H 3.221720 6.383481 7.831531 10.053586 3.485251 38 H 3.782003 2.024129 4.125283 9.690103 1.926924 39 H 5.189275 3.556988 4.898070 11.383617 2.705870 40 H 7.565890 5.763472 5.182581 15.000261 4.704875 41 H 7.498185 5.183090 5.600944 13.838232 4.699006 42 H 6.375143 3.221530 2.147717 13.011127 3.913946 43 H 3.347980 7.278394 8.620435 7.726032 5.746741 44 H 7.231665 2.096506 2.143625 12.286237 4.891619 45 H 4.093632 8.313267 9.966600 5.620304 7.049266 46 H 2.434545 6.011789 8.165460 5.639196 4.812411 47 H 5.827072 9.776192 11.615157 3.481900 8.842563 48 H 4.825738 7.930135 10.131737 3.483991 7.206196 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389908 5.858010 4.258088 2.213695 19 C 4.437493 4.369106 2.443041 4.858852 5.813935 20 C 4.709461 4.805666 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431081 5.994752 5.372743 22 C 3.902273 4.468620 6.135046 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495273 24 C 4.917640 5.528287 6.988328 5.287374 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635917 8.274183 6.575670 4.716040 27 C 5.187958 5.823473 7.003819 5.292673 4.105376 28 C 7.332086 7.776322 9.373387 7.633567 5.959291 29 C 6.545844 7.093269 8.268677 6.555620 5.487095 30 C 7.507949 7.980746 9.375647 7.629153 6.285988 31 C 8.879507 9.308869 10.672527 8.926961 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008208 35 H 2.151777 4.155425 3.522556 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712558 3.898036 2.124242 3.552340 4.882935 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754561 6.230481 5.511266 43 H 4.934081 5.325250 7.128365 5.814114 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334679 6.778863 8.536788 6.902056 4.844270 46 H 4.531229 5.256115 6.165931 4.509295 3.695566 47 H 8.270659 8.661504 10.351782 8.615403 6.853901 48 H 7.004954 7.550385 8.521506 6.865138 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742101 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406299 4.185166 6.825064 4.135127 4.807211 22 C 6.627501 7.217569 1.368473 7.980934 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711510 1.466544 9.225504 9.080088 25 C 4.523832 4.143239 7.337633 5.119454 4.774759 26 C 9.087274 9.062015 2.503306 10.448237 10.429215 27 C 8.078003 7.488764 2.473293 9.367066 8.854553 28 C 10.277130 10.048689 3.768772 11.628327 11.426183 29 C 9.392916 8.650070 3.749522 10.663384 10.002937 30 C 10.419176 9.869267 4.258907 11.731116 11.237917 31 C 11.761253 11.082822 5.685943 13.057189 12.439416 32 H 2.761578 3.824062 4.306196 3.977801 4.789454 33 H 4.117273 4.454049 3.617675 5.440106 5.704796 34 H 2.947995 4.202086 4.637302 4.235027 5.204268 35 H 4.566875 3.786216 4.039143 5.583882 4.947045 36 H 3.394649 2.931279 5.316831 4.169760 3.784819 37 H 4.568012 4.564957 4.303040 5.521092 5.514579 38 H 3.952273 2.851350 4.887859 4.999287 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345657 4.694975 7.053577 4.010638 5.209787 43 H 7.539524 8.249238 2.209788 8.884442 9.510188 44 H 5.392086 4.657552 8.076712 5.859168 5.171167 45 H 9.207909 9.452212 2.733507 10.575128 10.796877 46 H 7.318958 6.535637 2.657482 8.560229 7.886853 47 H 11.204506 11.073741 4.641905 12.566108 12.451268 48 H 9.732062 8.733700 4.614226 10.944519 10.048973 21 22 23 24 25 21 C 0.000000 22 C 6.787775 0.000000 23 C 4.762309 8.797953 0.000000 24 C 7.878593 2.532867 9.734278 0.000000 25 C 2.085930 7.652769 5.207253 8.105122 0.000000 26 C 8.906046 3.021463 11.032089 1.398743 9.206063 27 C 8.104429 3.763969 9.682239 1.398495 7.991968 28 C 9.983138 4.400941 12.126404 2.417226 10.079470 29 C 9.272665 4.943522 10.907297 2.417659 8.979661 30 C 10.153740 5.204282 12.074618 2.792577 9.980271 31 C 11.406221 6.607972 13.338709 4.219634 11.089645 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776880 6.089426 4.642031 3.879259 34 H 2.643291 4.396706 5.189316 5.919750 4.126104 35 H 6.313295 4.840972 5.711879 4.818376 6.491327 36 H 5.974601 5.788530 4.304078 6.340352 6.423945 37 H 6.864767 4.694055 5.912771 5.331805 7.509857 38 H 3.744705 5.587408 5.047727 5.585473 3.223570 39 H 4.672185 7.181952 3.363874 7.314772 4.223446 40 H 4.584982 8.497376 2.156068 9.953548 5.815333 41 H 5.640010 9.352901 2.136455 9.738877 5.285541 42 H 1.077141 6.814433 4.892905 8.220895 3.142381 43 H 7.503658 1.076251 9.764924 2.938961 8.436301 44 H 3.126614 8.501054 5.733561 8.715838 1.076988 45 H 9.008588 2.724172 11.278820 2.156087 9.527846 46 H 7.515319 4.023435 8.777893 2.138731 7.299325 47 H 10.822107 5.060441 13.114493 3.397066 10.976538 48 H 9.635727 5.881503 11.055444 3.397676 9.127306 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060057 7.489069 8.365824 33 H 5.695701 4.976538 6.799527 6.207656 7.024801 34 H 6.917441 6.425289 8.151042 7.736748 8.517277 35 H 6.166110 4.570956 7.090870 5.751014 6.917353 36 H 7.647269 6.265156 8.686723 7.492918 8.623357 37 H 6.512489 5.468135 7.586738 6.707454 7.675694 38 H 6.887031 5.273237 7.747544 6.349519 7.517219 39 H 8.693801 6.914030 9.572508 7.983121 9.260661 40 H 11.119430 10.201000 12.348086 11.524683 12.538546 41 H 11.113133 9.380832 12.035431 10.449435 11.737698 42 H 9.182969 8.602550 10.339669 9.826407 10.637082 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819646 8.462224 10.591198 9.341146 10.375202 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341758 3.322685 0.000000 34 H 9.886221 2.565253 1.773227 0.000000 35 H 8.152836 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505138 4.715655 4.516772 1.771068 37 H 8.973426 2.479927 4.891429 4.823016 1.768440 38 H 8.688016 4.021712 2.538029 3.479887 3.448042 39 H 10.405976 4.269857 4.487346 4.652020 3.446328 40 H 13.891132 4.515130 6.118417 4.702040 6.468378 41 H 12.874692 5.757678 6.553064 6.206233 5.492558 42 H 11.935975 4.685966 3.633567 2.541751 6.704950 43 H 6.618127 5.157119 4.593344 5.157129 5.899028 44 H 11.396550 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836612 5.865809 6.895554 6.650231 46 H 4.586521 5.539873 4.524936 5.958751 3.686507 47 H 2.666466 8.938913 7.668164 8.969813 8.116819 48 H 2.667199 8.010817 6.718826 8.293326 5.949829 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046412 4.599162 2.390653 0.000000 40 H 4.994810 6.192367 5.970176 4.938494 0.000000 41 H 4.430768 6.196509 4.715912 2.495081 4.285203 42 H 6.209648 6.989641 4.556370 5.338335 4.225042 43 H 6.830801 5.667524 6.562434 8.233632 9.334846 44 H 7.100686 8.264437 3.741263 4.581379 6.583569 45 H 7.981701 6.759211 7.385331 9.195613 11.159092 46 H 5.409133 4.818969 4.404753 5.906549 9.444285 47 H 9.681152 8.514766 8.760330 10.623424 13.249246 48 H 7.714021 7.088277 6.465755 7.962768 11.861780 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391718 7.460986 0.000000 44 H 5.482550 4.154861 9.288144 0.000000 45 H 11.553772 9.165546 2.252275 10.218939 0.000000 46 H 8.366611 8.073647 4.772869 7.742125 4.281011 47 H 13.082166 11.133647 4.696167 11.496027 2.449882 48 H 10.389603 10.275683 6.323410 9.379221 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945487797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547247273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000640 -0.000003400 -0.000002141 2 9 0.000000359 -0.000003673 -0.000000993 3 9 0.000000280 -0.000000286 -0.000000887 4 8 -0.000000197 0.000001416 0.000000604 5 7 -0.000000428 -0.000001995 0.000002938 6 7 0.000000317 0.000000216 -0.000001415 7 7 -0.000001061 -0.000000128 0.000003917 8 7 -0.000001043 -0.000002350 0.000004993 9 7 -0.000000483 0.000005424 0.000000929 10 6 0.000000095 -0.000000342 -0.000000119 11 6 0.000000572 -0.000000688 -0.000001957 12 6 -0.000000237 -0.000002014 0.000001339 13 6 0.000000142 -0.000000316 -0.000000276 14 6 0.000000782 0.000001044 -0.000003293 15 6 0.000000394 -0.000001099 -0.000001769 16 6 0.000000191 -0.000002008 -0.000000664 17 6 -0.000000111 0.000001337 -0.000000151 18 6 0.000000413 -0.000000594 -0.000001177 19 6 0.000000260 -0.000002014 -0.000001011 20 6 0.000000015 0.000001372 -0.000000198 21 6 -0.000001100 -0.000002982 0.000003696 22 6 0.000000465 -0.000002515 -0.000001666 23 6 0.000000165 -0.000000295 -0.000000749 24 6 0.000000126 0.000000663 -0.000000810 25 6 -0.000001389 -0.000000767 0.000005492 26 6 0.000000220 -0.000000009 -0.000000843 27 6 -0.000000011 0.000002627 -0.000000370 28 6 0.000000054 0.000001176 -0.000000300 29 6 -0.000000240 0.000003862 0.000000022 30 6 -0.000000248 0.000003109 0.000000156 31 6 0.000000122 0.000004510 0.000000328 32 1 0.000000685 -0.000001969 -0.000002582 33 1 -0.000000351 -0.000001689 0.000001713 34 1 -0.000000106 -0.000003408 0.000000791 35 1 0.000000612 0.000002318 -0.000002742 36 1 0.000000792 0.000001342 -0.000003447 37 1 0.000001132 0.000000746 -0.000004677 38 1 -0.000000531 0.000001487 0.000001955 39 1 -0.000000140 0.000002626 0.000000338 40 1 0.000000432 -0.000003327 -0.000001335 41 1 -0.000000064 0.000002683 -0.000000010 42 1 -0.000000639 -0.000004615 0.000003166 43 1 0.000000501 -0.000003465 -0.000001631 44 1 -0.000001561 0.000000298 0.000006421 45 1 0.000000347 -0.000001501 -0.000001210 46 1 -0.000000022 0.000003149 -0.000000357 47 1 0.000000109 0.000000676 -0.000000429 48 1 -0.000000258 0.000005369 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006421 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000057 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= -6.82D-12 DEPred=-2.03D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 7.84D-05 DXMaxT set to 5.89D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00241 0.00312 0.00431 0.00615 Eigenvalues --- 0.00734 0.00967 0.01372 0.01438 0.01597 Eigenvalues --- 0.01776 0.01866 0.01929 0.02113 0.02120 Eigenvalues --- 0.02180 0.02186 0.02202 0.02222 0.02228 Eigenvalues --- 0.02233 0.02243 0.02256 0.02266 0.02286 Eigenvalues --- 0.02301 0.02317 0.02322 0.02333 0.02463 Eigenvalues --- 0.02509 0.02542 0.03055 0.03229 0.03946 Eigenvalues --- 0.04658 0.04917 0.05176 0.05568 0.05674 Eigenvalues --- 0.05757 0.05911 0.06045 0.06297 0.06556 Eigenvalues --- 0.07667 0.08319 0.08590 0.09229 0.12732 Eigenvalues --- 0.15142 0.15316 0.15664 0.15975 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16040 0.16067 0.16119 0.16810 0.16995 Eigenvalues --- 0.18138 0.19209 0.20143 0.22004 0.22245 Eigenvalues --- 0.22812 0.22831 0.23332 0.24002 0.24169 Eigenvalues --- 0.24553 0.24711 0.24830 0.24961 0.25030 Eigenvalues --- 0.25071 0.25458 0.25960 0.27381 0.27474 Eigenvalues --- 0.28884 0.29397 0.29535 0.30263 0.32240 Eigenvalues --- 0.32621 0.33338 0.33501 0.34880 0.34966 Eigenvalues --- 0.35009 0.35106 0.35230 0.35567 0.35884 Eigenvalues --- 0.35933 0.35949 0.35971 0.36027 0.36058 Eigenvalues --- 0.36149 0.36196 0.36454 0.36500 0.36552 Eigenvalues --- 0.37058 0.41505 0.42363 0.42919 0.43455 Eigenvalues --- 0.43949 0.44808 0.45655 0.45985 0.46759 Eigenvalues --- 0.47184 0.47390 0.48032 0.48178 0.48392 Eigenvalues --- 0.48597 0.49174 0.49526 0.50191 0.52432 Eigenvalues --- 0.53574 0.53795 0.56065 0.56901 0.60857 Eigenvalues --- 0.65596 0.66237 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.09310207D-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: 0.39480 0.60520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001615 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 3.29597 -0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 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-3.14059 D115 3.13980 -0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.581678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575595 2.602849 2 9 0 -3.555521 -0.939198 1.736264 3 9 0 -6.925956 -0.954091 -1.501480 4 8 0 -0.782203 0.310134 -1.217509 5 7 0 -2.177665 1.986196 0.806231 6 7 0 1.561674 -1.046288 0.238712 7 7 0 -1.968575 2.726225 -0.303392 8 7 0 -3.789732 3.459421 0.799821 9 7 0 8.652807 0.785393 -1.743777 10 6 0 -1.501965 -0.187021 -0.117407 11 6 0 -0.865044 -1.549574 0.272174 12 6 0 -1.371997 0.812382 1.051566 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773325 -2.476917 -0.936291 15 6 0 0.490031 -1.368821 0.889345 16 6 0 -3.929120 -0.765148 0.447855 17 6 0 -3.408108 -0.224613 -1.795767 18 6 0 2.653996 -0.937602 1.067526 19 6 0 -5.261121 -0.958814 0.142352 20 6 0 -4.735912 -0.409050 -2.155707 21 6 0 -3.272568 2.426766 1.439570 22 6 0 2.394062 -1.187723 2.387599 23 6 0 -5.639507 -0.773208 -1.175260 24 6 0 3.949910 -0.572971 0.485802 25 6 0 -2.960305 3.596859 -0.258805 26 6 0 5.119910 -0.547984 1.251933 27 6 0 4.023267 -0.240658 -0.870654 28 6 0 6.329639 -0.198286 0.684503 29 6 0 5.228533 0.109757 -1.449160 30 6 0 6.390545 0.133370 -0.673020 31 6 0 7.638638 0.493286 -1.263966 32 1 0 -1.521600 -1.989184 1.023956 33 1 0 -0.327890 1.109794 1.131718 34 1 0 -1.694873 0.379524 1.993344 35 1 0 -0.095317 -2.053750 -1.672941 36 1 0 -1.753105 -2.610049 -1.391959 37 1 0 -0.396280 -3.451826 -0.632659 38 1 0 -1.016350 1.248813 -1.307195 39 1 0 -2.679268 0.054708 -2.541713 40 1 0 -5.972492 -1.239943 0.903179 41 1 0 -5.070488 -0.274792 -3.173319 42 1 0 -3.641626 1.975394 2.345271 43 1 0 3.068413 -1.165626 3.226097 44 1 0 -3.080713 4.355177 -1.014026 45 1 0 5.090459 -0.809668 2.300142 46 1 0 3.118779 -0.260798 -1.459947 47 1 0 7.229064 -0.182776 1.282646 48 1 0 5.277267 0.366156 -2.497546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943234 3.364726 6.042937 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847751 7 N 5.856300 4.484854 6.289337 2.842637 1.350046 8 N 7.009574 4.503291 5.883110 4.799256 2.183849 9 N 9.330413 12.811252 15.677448 9.461619 11.191228 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343114 2.384226 3.809180 12 C 3.546219 2.881774 6.362777 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153041 6.363434 2.801217 4.992787 15 C 1.744155 4.155519 7.802877 2.979312 4.287149 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245424 9.918445 4.311113 5.653478 19 C 6.516564 2.334526 2.339633 4.849759 4.315265 20 C 7.348907 4.101441 2.349760 4.126653 4.588562 21 C 5.786592 3.390841 5.781627 4.212140 1.339416 22 C 1.711089 5.990287 10.101597 5.032796 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617695 11.062504 5.106274 6.648246 25 C 6.974705 4.991032 6.162936 4.057807 2.083522 26 C 4.695920 8.697743 12.363215 6.455187 7.737914 27 C 4.961597 8.044999 10.990560 4.849353 6.798704 28 C 6.066681 9.968528 13.455874 7.379324 8.784133 29 C 6.276376 9.402491 12.201070 6.018535 7.966152 30 C 6.750103 10.289766 13.386490 7.195556 8.890184 31 C 8.173335 11.677439 14.638262 8.422960 10.142697 32 H 2.790243 2.397225 6.054445 3.295108 4.035030 33 H 3.243314 3.870587 7.397825 2.522840 2.072604 34 H 3.182731 2.295023 6.430906 3.338766 2.055168 35 H 4.383061 4.983766 6.920714 2.503434 5.177222 36 H 4.821981 3.978219 5.432548 3.082297 5.112509 37 H 3.909378 4.680374 7.044870 3.826661 5.900493 38 H 5.133777 4.527408 6.309831 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327578 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414546 42 H 5.646896 2.978783 5.845186 4.862385 2.124133 43 H 2.443596 6.793186 11.058125 6.062239 6.581114 44 H 7.928743 5.984977 6.573571 4.656923 3.121043 45 H 4.426279 8.665316 12.604262 6.936568 7.929328 46 H 4.887390 7.431169 10.068718 3.949987 6.183596 47 H 6.765479 10.820592 14.446828 8.406790 9.665296 48 H 7.096327 9.881663 12.314782 6.193449 8.313572 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892901 12.978331 0.000000 10 C 3.201726 2.956233 4.401332 10.330057 0.000000 11 C 2.478584 4.453259 5.824281 10.005280 1.553703 12 C 3.566765 2.419630 3.593833 10.407274 1.543436 13 C 4.633330 3.283987 4.146959 11.748507 1.526391 14 C 2.979858 5.376046 6.881345 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074038 4.241496 12.865159 2.558287 17 C 5.432586 3.606506 4.522701 12.103243 2.540017 18 C 1.375469 6.055676 7.805582 6.845281 4.386281 19 C 6.824036 4.961759 4.702983 14.149103 3.846347 20 C 6.767489 4.573748 4.959382 13.448204 3.829148 21 C 6.072402 2.197268 1.320271 12.451601 3.520099 22 C 2.308807 6.449266 7.896600 7.754569 4.738723 23 C 7.343765 5.146058 5.023720 14.388283 4.310675 24 C 2.447193 6.821729 8.732746 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040509 4.057647 26 C 3.733091 7.961539 9.779848 4.820118 6.771604 27 C 2.817654 6.710168 8.804773 4.821593 5.576599 28 C 4.863263 8.853760 10.760752 3.501610 7.872561 29 C 4.198954 7.743195 9.879639 3.502704 6.867405 30 C 5.053796 8.759818 10.810639 2.586403 7.918528 31 C 6.446536 9.909958 11.986026 1.159346 9.237318 32 H 3.318469 4.919016 5.906095 10.903081 2.133281 33 H 3.002766 2.713712 4.197052 9.435392 2.149534 34 H 3.964438 3.294982 3.911355 11.009327 2.193959 35 H 2.723052 5.313466 7.082254 9.197577 2.807672 36 H 4.011507 5.450433 6.766847 10.951521 2.749293 37 H 3.221720 6.383482 7.831530 10.053586 3.485251 38 H 3.782001 2.024129 4.125281 9.690096 1.926924 39 H 5.189273 3.556988 4.898066 11.383608 2.705870 40 H 7.565889 5.763475 5.182581 15.000258 4.704875 41 H 7.498182 5.183092 5.600940 13.838223 4.699006 42 H 6.375145 3.221530 2.147717 13.011129 3.913945 43 H 3.347980 7.278396 8.620442 7.726032 5.746742 44 H 7.231663 2.096506 2.143625 12.286228 4.891619 45 H 4.093630 8.313296 9.966638 5.620305 7.049276 46 H 2.434546 6.011747 8.165421 5.639197 4.812394 47 H 5.827071 9.776214 11.615187 3.481900 8.842569 48 H 4.825738 7.930099 10.131703 3.483991 7.206183 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847734 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389911 5.858010 4.258087 2.213695 19 C 4.437492 4.369106 2.443041 4.858849 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468625 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495273 24 C 4.917639 5.528289 6.988326 5.287373 3.573092 25 C 5.581920 3.463107 3.999901 6.490965 6.154758 26 C 6.146770 6.635932 8.274187 6.575662 4.716039 27 C 5.187958 5.823461 7.003811 5.292680 4.105375 28 C 7.332084 7.776335 9.373389 7.633560 5.959290 29 C 6.545843 7.093258 8.268668 6.555625 5.487094 30 C 7.507947 7.980746 9.375643 7.629151 6.285987 31 C 8.879506 9.308869 10.672523 8.926959 7.694594 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085616 2.893405 4.194195 3.008211 35 H 2.151777 4.155426 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752026 3.734432 39 H 3.712559 3.898036 2.124242 3.552341 4.882935 40 H 5.155586 5.039704 3.415712 5.651999 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230479 5.511269 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778888 8.536796 6.902042 4.844269 46 H 4.531229 5.256089 6.165916 4.509310 3.695565 47 H 8.270657 8.661523 10.351788 8.615393 6.853901 48 H 7.004953 7.550366 8.521492 6.865148 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185163 6.825068 4.135126 4.807207 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711507 1.466544 9.225504 9.080085 25 C 4.523834 4.143239 7.337634 5.119456 4.774759 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077996 7.488754 2.473293 9.367059 8.854543 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392909 8.650059 3.749522 10.663376 10.002927 30 C 10.419174 9.869262 4.258906 11.731113 11.237911 31 C 11.761251 11.082816 5.685943 13.057186 12.439409 32 H 2.761578 3.824064 4.306196 3.977802 4.789456 33 H 4.117272 4.454049 3.617679 5.440105 5.704797 34 H 2.947994 4.202085 4.637308 4.235026 5.204267 35 H 4.566872 3.786214 4.039142 5.583879 4.947043 36 H 3.394645 2.931279 5.316830 4.169755 3.784818 37 H 4.568009 4.564957 4.303038 5.521089 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159762 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694971 7.053583 4.010635 5.209782 43 H 7.539528 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657552 8.076712 5.859171 5.171168 45 H 9.207918 9.452217 2.733507 10.575136 10.796882 46 H 7.318945 6.535621 2.657481 8.560216 7.886839 47 H 11.204512 11.073744 4.641905 12.566113 12.451270 48 H 9.732051 8.733685 4.614226 10.944507 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878597 2.532867 9.734276 0.000000 25 C 2.085930 7.652773 5.207254 8.105121 0.000000 26 C 8.906067 3.021465 11.032091 1.398743 9.206081 27 C 8.104413 3.763968 9.682231 1.398495 7.991945 28 C 9.983156 4.400942 12.126405 2.417226 10.079485 29 C 9.272649 4.943521 10.907288 2.417659 8.979638 30 C 10.153741 5.204282 12.074613 2.792577 9.980267 31 C 11.406221 6.607972 13.338703 4.219634 11.089639 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776884 6.089426 4.642034 3.879259 34 H 2.643291 4.396714 5.189314 5.919756 4.126104 35 H 6.313294 4.840970 5.711875 4.818375 6.491327 36 H 5.974598 5.788529 4.304075 6.340351 6.423945 37 H 6.864766 4.694053 5.912769 5.331804 7.509857 38 H 3.744704 5.587408 5.047727 5.585470 3.223569 39 H 4.672181 7.181952 3.363874 7.314768 4.223444 40 H 4.584982 8.497380 2.156068 9.953548 5.815336 41 H 5.640007 9.352902 2.136455 9.738874 5.285541 42 H 1.077141 6.814443 4.892901 8.220900 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501057 5.733564 8.715836 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527880 46 H 7.515285 4.023433 8.777880 2.138731 7.299282 47 H 10.822135 5.060443 13.114496 3.397066 10.976563 48 H 9.635699 5.881502 11.055431 3.397677 9.127267 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365823 33 H 5.695718 4.976524 6.799542 6.207644 7.024803 34 H 6.917458 6.425281 8.151057 7.736741 8.517281 35 H 6.166101 4.570962 7.090863 5.751019 6.917351 36 H 7.647262 6.265161 8.686716 7.492922 8.623355 37 H 6.512476 5.468148 7.586727 6.707464 7.675693 38 H 6.887039 5.273219 7.747549 6.349502 7.517213 39 H 8.693801 6.914019 9.572507 7.983109 9.260654 40 H 11.119435 10.200993 12.348089 11.524676 12.538544 41 H 11.113132 9.380822 12.035429 10.449423 11.737691 42 H 9.182991 8.602537 10.339688 9.826394 10.637085 43 H 2.913322 4.307050 4.246297 5.305728 5.284607 44 H 9.819663 8.462198 10.591211 9.341119 10.375195 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341760 3.322683 0.000000 34 H 9.886225 2.565252 1.773228 0.000000 35 H 8.152835 3.051509 4.234172 4.681992 0.000000 36 H 9.892012 2.505138 4.715656 4.516770 1.771068 37 H 8.973426 2.479927 4.891430 4.823016 1.768440 38 H 8.688010 4.021712 2.538030 3.479887 3.448043 39 H 10.405969 4.269858 4.487347 4.652019 3.446327 40 H 13.891129 4.515130 6.118417 4.702038 6.468375 41 H 12.874683 5.757679 6.553064 6.206232 5.492555 42 H 11.935979 4.685964 3.633568 2.541751 6.704949 43 H 6.618128 5.157120 4.593347 5.157137 5.899027 44 H 11.396542 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836609 5.865838 6.895581 6.650218 46 H 4.586521 5.539874 4.524906 5.958731 3.686523 47 H 2.666467 8.938911 7.668186 8.969834 8.116808 48 H 2.667200 8.010818 6.718806 8.293312 5.949839 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789102 0.000000 39 H 3.046415 4.599164 2.390653 0.000000 40 H 4.994805 6.192364 5.970176 4.938494 0.000000 41 H 4.430768 6.196509 4.715912 2.495081 4.285203 42 H 6.209644 6.989639 4.556368 5.338331 4.225039 43 H 6.830800 5.667522 6.562434 8.233632 9.334851 44 H 7.100686 8.264437 3.741261 4.581377 6.583573 45 H 7.981688 6.759188 7.385347 9.195617 11.159101 46 H 5.409145 4.818994 4.404720 5.906532 9.444274 47 H 9.681142 8.514749 8.760341 10.623425 13.249252 48 H 7.714030 7.088296 6.465729 7.962752 11.861770 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482550 4.154861 9.288146 0.000000 45 H 11.553775 9.165583 2.252280 10.218972 0.000000 46 H 8.366597 8.073618 4.772866 7.742078 4.281010 47 H 13.082166 11.133677 4.696170 11.496052 2.449882 48 H 10.389588 10.275659 6.323408 9.379177 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946018557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547778016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000607 -0.000003452 -0.000002061 2 9 0.000000290 -0.000003658 -0.000001013 3 9 0.000000214 -0.000000297 -0.000000910 4 8 -0.000000234 0.000001429 0.000000639 5 7 -0.000000708 -0.000001722 0.000003129 6 7 0.000000352 0.000000191 -0.000001331 7 7 -0.000000949 -0.000000359 0.000004085 8 7 -0.000001095 -0.000002299 0.000005382 9 7 -0.000000390 0.000005446 0.000000888 10 6 -0.000000020 -0.000000398 -0.000000046 11 6 0.000000459 -0.000000621 -0.000001999 12 6 -0.000000255 -0.000001875 0.000001351 13 6 0.000000041 -0.000000355 -0.000000302 14 6 0.000000793 0.000001039 -0.000003282 15 6 0.000000551 -0.000001085 -0.000001865 16 6 0.000000255 -0.000001999 -0.000000820 17 6 0.000000006 0.000001336 0.000000041 18 6 0.000000308 -0.000000601 -0.000001352 19 6 0.000000342 -0.000002021 -0.000000951 20 6 0.000000009 0.000001386 -0.000000239 21 6 -0.000000838 -0.000003387 0.000003528 22 6 0.000000492 -0.000002496 -0.000001636 23 6 0.000000191 -0.000000304 -0.000000692 24 6 0.000000219 0.000000691 -0.000000835 25 6 -0.000001375 -0.000000731 0.000005153 26 6 0.000000134 0.000000008 -0.000000890 27 6 0.000000008 0.000002597 -0.000000299 28 6 0.000000043 0.000001219 -0.000000358 29 6 -0.000000183 0.000003818 0.000000072 30 6 -0.000000141 0.000003147 0.000000063 31 6 -0.000000190 0.000004414 0.000000477 32 1 0.000000720 -0.000001967 -0.000002603 33 1 -0.000000391 -0.000001699 0.000001708 34 1 -0.000000048 -0.000003388 0.000000721 35 1 0.000000615 0.000002319 -0.000002739 36 1 0.000000813 0.000001346 -0.000003434 37 1 0.000001139 0.000000750 -0.000004687 38 1 -0.000000492 0.000001475 0.000001928 39 1 -0.000000161 0.000002632 0.000000325 40 1 0.000000430 -0.000003336 -0.000001350 41 1 -0.000000081 0.000002695 -0.000000032 42 1 -0.000000618 -0.000004532 0.000003027 43 1 0.000000500 -0.000003448 -0.000001614 44 1 -0.000001584 0.000000382 0.000006374 45 1 0.000000348 -0.000001446 -0.000001208 46 1 0.000000014 0.000003116 -0.000000350 47 1 0.000000105 0.000000718 -0.000000424 48 1 -0.000000248 0.000005321 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001937 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 0.000000031 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= -2.09D-11 DEPred=-1.58D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.39D-05 DXMaxT set to 5.89D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00227 0.00324 0.00339 0.00595 Eigenvalues --- 0.00741 0.00970 0.01381 0.01433 0.01597 Eigenvalues --- 0.01776 0.01859 0.01926 0.02113 0.02119 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02229 Eigenvalues --- 0.02229 0.02244 0.02256 0.02265 0.02286 Eigenvalues --- 0.02299 0.02316 0.02322 0.02333 0.02466 Eigenvalues --- 0.02512 0.02543 0.03047 0.03230 0.03954 Eigenvalues --- 0.04574 0.04921 0.05185 0.05587 0.05674 Eigenvalues --- 0.05757 0.05963 0.06106 0.06375 0.06615 Eigenvalues --- 0.07708 0.08304 0.08460 0.09249 0.12767 Eigenvalues --- 0.15141 0.15316 0.15667 0.15977 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16024 Eigenvalues --- 0.16044 0.16058 0.16117 0.16800 0.16999 Eigenvalues --- 0.18192 0.19379 0.20135 0.21997 0.22278 Eigenvalues --- 0.22823 0.22884 0.23325 0.24008 0.24165 Eigenvalues --- 0.24559 0.24709 0.24867 0.24960 0.25029 Eigenvalues --- 0.25074 0.25477 0.25955 0.27391 0.27530 Eigenvalues --- 0.28998 0.29490 0.29574 0.30516 0.32222 Eigenvalues --- 0.32693 0.33337 0.33618 0.34902 0.34968 Eigenvalues --- 0.35014 0.35117 0.35231 0.35571 0.35887 Eigenvalues --- 0.35931 0.35944 0.35975 0.36028 0.36069 Eigenvalues --- 0.36151 0.36179 0.36455 0.36497 0.36563 Eigenvalues --- 0.37416 0.41506 0.42374 0.42921 0.43431 Eigenvalues --- 0.43829 0.44814 0.45651 0.45967 0.46696 Eigenvalues --- 0.47208 0.47368 0.47921 0.48130 0.48379 Eigenvalues --- 0.48713 0.49363 0.49526 0.50166 0.52471 Eigenvalues --- 0.53599 0.53789 0.56086 0.56917 0.61123 Eigenvalues --- 0.65502 0.66288 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.82583335D-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: 0.79378 0.20622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 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 3.29597 0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 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0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 -0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 -0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 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0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 -0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 -0.00000 0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D89 -3.05220 -0.00000 -0.00001 -0.00000 -0.00001 -3.05221 D90 0.08929 -0.00000 -0.00001 -0.00000 -0.00001 0.08928 D91 0.09313 -0.00000 -0.00001 -0.00000 -0.00001 0.09312 D92 -3.04857 -0.00000 -0.00001 -0.00000 -0.00001 -3.04857 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 -0.00000 0.00000 0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000009 0.000004 NO Predicted change in Energy=-2.869049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575609 2.602844 2 9 0 -3.555521 -0.939190 1.736267 3 9 0 -6.925960 -0.954083 -1.501472 4 8 0 -0.782204 0.310128 -1.217515 5 7 0 -2.177656 1.986194 0.806228 6 7 0 1.561672 -1.046292 0.238710 7 7 0 -1.968572 2.726220 -0.303397 8 7 0 -3.789718 3.459426 0.799826 9 7 0 8.652804 0.785410 -1.743767 10 6 0 -1.501965 -0.187025 -0.117411 11 6 0 -0.865046 -1.549579 0.272170 12 6 0 -1.371990 0.812379 1.051561 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773328 -2.476921 -0.936297 15 6 0 0.490029 -1.368829 0.889341 16 6 0 -3.929121 -0.765142 0.447858 17 6 0 -3.408111 -0.224617 -1.795766 18 6 0 2.653994 -0.937607 1.067525 19 6 0 -5.261123 -0.958805 0.142358 20 6 0 -4.735916 -0.409050 -2.155704 21 6 0 -3.272556 2.426768 1.439572 22 6 0 2.394060 -1.187733 2.387596 23 6 0 -5.639510 -0.773202 -1.175255 24 6 0 3.949908 -0.572972 0.485802 25 6 0 -2.960298 3.596858 -0.258806 26 6 0 5.119905 -0.547975 1.251937 27 6 0 4.023267 -0.240664 -0.870655 28 6 0 6.329634 -0.198273 0.684508 29 6 0 5.228533 0.109755 -1.449159 30 6 0 6.390543 0.133378 -0.673016 31 6 0 7.638635 0.493299 -1.263959 32 1 0 -1.521602 -1.989189 1.023951 33 1 0 -0.327883 1.109790 1.131707 34 1 0 -1.694862 0.379523 1.993341 35 1 0 -0.095318 -2.053755 -1.672945 36 1 0 -1.753108 -2.610051 -1.391965 37 1 0 -0.396284 -3.451831 -0.632665 38 1 0 -1.016350 1.248807 -1.307201 39 1 0 -2.679272 0.054700 -2.541715 40 1 0 -5.972494 -1.239929 0.903187 41 1 0 -5.070494 -0.274795 -3.173316 42 1 0 -3.641610 1.975398 2.345275 43 1 0 3.068410 -1.165637 3.226095 44 1 0 -3.080708 4.355176 -1.014028 45 1 0 5.090452 -0.809654 2.300147 46 1 0 3.118781 -0.260811 -1.459950 47 1 0 7.229057 -0.182755 1.282654 48 1 0 5.277269 0.366151 -2.497546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524681 4.239919 6.278901 0.000000 5 N 4.943236 3.364722 6.042938 2.975235 0.000000 6 N 2.557740 5.332899 8.664678 3.074772 4.847745 7 N 5.856305 4.484849 6.289334 2.842636 1.350046 8 N 7.009574 4.503286 5.883115 4.799258 2.183849 9 N 9.330413 12.811248 15.677450 9.461618 11.191212 10 C 3.789586 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123270 6.343115 2.384226 3.809180 12 C 3.546222 2.881774 6.362779 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153049 6.363438 2.801215 4.992787 15 C 1.744155 4.155521 7.802878 2.979314 4.287147 16 C 5.207231 1.352726 3.580032 3.719242 3.281144 17 C 6.196127 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311115 5.653471 19 C 6.516562 2.334526 2.339633 4.849758 4.315265 20 C 7.348906 4.101441 2.349760 4.126652 4.588565 21 C 5.786592 3.390836 5.781631 4.212141 1.339416 22 C 1.711089 5.990285 10.101595 5.032799 5.785769 23 C 7.458875 3.584344 1.339436 4.976827 4.850255 24 C 3.972557 7.617692 11.062505 5.106274 6.648236 25 C 6.974709 4.991025 6.162934 4.057808 2.083522 26 C 4.695919 8.697738 12.363214 6.455186 7.737899 27 C 4.961598 8.044999 10.990563 4.849354 6.798697 28 C 6.066681 9.968523 13.455874 7.379323 8.784116 29 C 6.276376 9.402490 12.201073 6.018536 7.966143 30 C 6.750103 10.289763 13.386492 7.195555 8.890170 31 C 8.173335 11.677436 14.638264 8.422960 10.142682 32 H 2.790243 2.397231 6.054444 3.295108 4.035031 33 H 3.243321 3.870589 7.397826 2.522838 2.072603 34 H 3.182729 2.295025 6.430910 3.338766 2.055169 35 H 4.383060 4.983773 6.920719 2.503432 5.177221 36 H 4.821980 3.978229 5.432552 3.082293 5.112510 37 H 3.909375 4.680383 7.044873 3.826659 5.900493 38 H 5.133782 4.527408 6.309831 0.971590 2.521697 39 H 6.389513 4.478477 4.487105 2.327576 3.897564 40 H 6.933892 2.574146 2.602535 5.817144 4.981773 41 H 8.296691 5.180788 2.588291 4.749391 5.414549 42 H 5.646893 2.978779 5.845193 4.862386 2.124133 43 H 2.443596 6.793182 11.058123 6.062242 6.581110 44 H 7.928747 5.984971 6.573568 4.656924 3.121043 45 H 4.426279 8.665310 12.604259 6.936567 7.929311 46 H 4.887390 7.431171 10.068722 3.949991 6.183594 47 H 6.765478 10.820586 14.446827 8.406788 9.665277 48 H 7.096327 9.881663 12.314787 6.193451 8.313566 6 7 8 9 10 6 N 0.000000 7 N 5.195031 0.000000 8 N 7.018100 2.251947 0.000000 9 N 7.587457 10.892889 12.978312 0.000000 10 C 3.201724 2.956232 4.401334 10.330053 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566757 2.419630 3.593833 10.407261 1.543436 13 C 4.633330 3.283985 4.146962 11.748506 1.526391 14 C 2.979860 5.376044 6.881347 10.007336 2.538722 15 C 1.294515 4.923085 6.452619 8.843353 2.525520 16 C 5.501963 4.074034 4.241496 12.865157 2.558287 17 C 5.432586 3.606505 4.522708 12.103245 2.540016 18 C 1.375469 6.055673 7.805574 6.845281 4.386279 19 C 6.824036 4.961754 4.702984 14.149103 3.846348 20 C 6.767489 4.573747 4.959390 13.448206 3.829148 21 C 6.072395 2.197268 1.320271 12.451582 3.520099 22 C 2.308807 6.449266 7.896595 7.754569 4.738722 23 C 7.343766 5.146055 5.023725 14.388284 4.310675 24 C 2.447193 6.821723 8.732734 5.378979 5.498703 25 C 6.500352 1.320424 1.351861 12.040494 4.057647 26 C 3.733091 7.961528 9.779829 4.820118 6.771600 27 C 2.817654 6.710165 8.804766 4.821594 5.576598 28 C 4.863264 8.853747 10.760732 3.501610 7.872556 29 C 4.198954 7.743189 9.879629 3.502704 6.867404 30 C 5.053796 8.759808 10.810623 2.586403 7.918525 31 C 6.446537 9.909947 11.986008 1.159346 9.237315 32 H 3.318469 4.919016 5.906097 10.903082 2.133281 33 H 3.002757 2.713712 4.197051 9.435375 2.149534 34 H 3.964429 3.294982 3.911355 11.009311 2.193960 35 H 2.723054 5.313464 7.082256 9.197582 2.807672 36 H 4.011509 5.450430 6.766851 10.951525 2.749293 37 H 3.221724 6.383480 7.831532 10.053594 3.485251 38 H 3.782000 2.024129 4.125284 9.690091 1.926924 39 H 5.189272 3.556990 4.898075 11.383611 2.705870 40 H 7.565890 5.763470 5.182580 15.000257 4.704876 41 H 7.498183 5.183092 5.600950 13.838227 4.699006 42 H 6.375137 3.221530 2.147717 13.011108 3.913946 43 H 3.347980 7.278396 8.620436 7.726032 5.746742 44 H 7.231660 2.096506 2.143625 12.286214 4.891619 45 H 4.093631 8.313283 9.966616 5.620305 7.049271 46 H 2.434546 6.011748 8.165421 5.639197 4.812395 47 H 5.827072 9.776199 11.615163 3.481900 8.842564 48 H 4.825738 7.930096 10.131696 3.483992 7.206182 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889662 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167770 3.064629 1.389799 3.847740 4.481990 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389904 5.858009 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858855 5.813936 20 C 4.709460 4.805667 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431081 5.994752 5.372742 22 C 3.902273 4.468621 6.135047 4.768922 2.429588 23 C 5.049090 5.067988 2.784303 5.161346 6.495274 24 C 4.917639 5.528279 6.988325 5.287375 3.573092 25 C 5.581920 3.463106 3.999900 6.490965 6.154758 26 C 6.146771 6.635919 8.274184 6.575667 4.716039 27 C 5.187958 5.823453 7.003812 5.292681 4.105376 28 C 7.332085 7.776320 9.373386 7.633565 5.959290 29 C 6.545843 7.093249 8.268668 6.555628 5.487094 30 C 7.507948 7.980734 9.375642 7.629156 6.285987 31 C 8.879506 9.308856 10.672522 8.926964 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621311 34 H 2.715228 1.085615 2.893407 4.194195 3.008206 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712556 3.898037 2.124242 3.552336 4.882934 40 H 5.155589 5.039705 3.415712 5.652007 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942928 2.859630 3.754562 6.230481 5.511265 43 H 4.934082 5.325251 7.128366 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334678 6.778873 8.536792 6.902048 4.844269 46 H 4.531229 5.256086 6.165919 4.509309 3.695565 47 H 8.270658 8.661507 10.351784 8.615399 6.853901 48 H 7.004954 7.550359 8.521494 6.865149 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185168 6.825059 4.135126 4.807213 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711508 1.466544 9.225503 9.080086 25 C 4.523830 4.143242 7.337629 5.119452 4.774761 26 C 9.087276 9.062015 2.503305 10.448238 10.429215 27 C 8.077997 7.488756 2.473293 9.367060 8.854547 28 C 10.277130 10.048688 3.768772 11.628326 11.426182 29 C 9.392909 8.650062 3.749522 10.663377 10.002930 30 C 10.419172 9.869263 4.258906 11.731113 11.237913 31 C 11.761249 11.082817 5.685944 13.057185 12.439412 32 H 2.761579 3.824061 4.306196 3.977803 4.789453 33 H 4.117273 4.454049 3.617671 5.440106 5.704797 34 H 2.947997 4.202088 4.637297 4.235029 5.204270 35 H 4.566878 3.786216 4.039143 5.583885 4.947046 36 H 3.394653 2.931278 5.316832 4.169763 3.784818 37 H 4.568015 4.564956 4.303041 5.521095 5.514578 38 H 3.952273 2.851350 4.887858 4.999287 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345656 4.694977 7.053572 4.010638 5.209790 43 H 7.539525 8.249239 2.209788 8.884443 9.510189 44 H 5.392084 4.657554 8.076709 5.859166 5.171169 45 H 9.207913 9.452215 2.733507 10.575132 10.796880 46 H 7.318948 6.535625 2.657481 8.560220 7.886844 47 H 11.204508 11.073742 4.641905 12.566110 12.451269 48 H 9.732052 8.733689 4.614226 10.944510 10.048963 21 22 23 24 25 21 C 0.000000 22 C 6.787776 0.000000 23 C 4.762310 8.797954 0.000000 24 C 7.878584 2.532867 9.734276 0.000000 25 C 2.085930 7.652771 5.207253 8.105113 0.000000 26 C 8.906049 3.021464 11.032090 1.398743 9.206067 27 C 8.104404 3.763968 9.682233 1.398494 7.991941 28 C 9.983136 4.400941 12.126404 2.417226 10.079469 29 C 9.272638 4.943521 10.907291 2.417659 8.979631 30 C 10.153725 5.204282 12.074614 2.792577 9.980255 31 C 11.406203 6.607972 13.338705 4.219634 11.089626 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642022 3.879259 34 H 2.643291 4.396705 5.189318 5.919742 4.126104 35 H 6.313294 4.840970 5.711880 4.818377 6.491327 36 H 5.974601 5.788529 4.304080 6.340353 6.423945 37 H 6.864767 4.694053 5.912772 5.331809 7.509857 38 H 3.744705 5.587410 5.047726 5.585468 3.223571 39 H 4.672188 7.181952 3.363874 7.314769 4.223450 40 H 4.584980 8.497377 2.156068 9.953547 5.815330 41 H 5.640014 9.352901 2.136454 9.738875 5.285545 42 H 1.077141 6.814433 4.892907 8.220886 3.142381 43 H 7.503658 1.076251 9.764925 2.938961 8.436304 44 H 3.126614 8.501057 5.733561 8.715830 1.076988 45 H 9.008603 2.724174 11.278823 2.156086 9.527863 46 H 7.515283 4.023434 8.777884 2.138731 7.299284 47 H 10.822112 5.060442 13.114494 3.397067 10.976545 48 H 9.635691 5.881502 11.055435 3.397677 9.127263 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365824 33 H 5.695703 4.976513 6.799525 6.207632 7.024787 34 H 6.917441 6.425271 8.151039 7.736729 8.517266 35 H 6.166106 4.570964 7.090868 5.751021 6.917355 36 H 7.647266 6.265162 8.686721 7.492925 8.623359 37 H 6.512484 5.468150 7.586736 6.707468 7.675700 38 H 6.887034 5.273219 7.747543 6.349500 7.517209 39 H 8.693800 6.914022 9.572507 7.983112 9.260656 40 H 11.119431 10.200994 12.348086 11.524677 12.538543 41 H 11.113133 9.380826 12.035430 10.449428 11.737694 42 H 9.182970 8.602527 10.339666 9.826382 10.637067 43 H 2.913321 4.307051 4.246297 5.305728 5.284606 44 H 9.819651 8.462196 10.591197 9.341114 10.375185 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341743 3.322686 0.000000 34 H 9.886209 2.565254 1.773227 0.000000 35 H 8.152839 3.051509 4.234168 4.681991 0.000000 36 H 9.892017 2.505138 4.715655 4.516773 1.771068 37 H 8.973434 2.479927 4.891428 4.823016 1.768440 38 H 8.688005 4.021712 2.538028 3.479887 3.448041 39 H 10.405971 4.269854 4.487346 4.652021 3.446325 40 H 13.891128 4.515132 6.118418 4.702042 6.468382 41 H 12.874687 5.757676 6.553065 6.206235 5.492557 42 H 11.935959 4.685966 3.633567 2.541751 6.704950 43 H 6.618127 5.157120 4.593346 5.157128 5.899027 44 H 11.396529 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836610 5.865822 6.895562 6.650223 46 H 4.586521 5.539874 4.524900 5.958725 3.686522 47 H 2.666467 8.938912 7.668167 8.969814 8.116814 48 H 2.667200 8.010818 6.718794 8.293302 5.949840 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789100 0.000000 39 H 3.046408 4.599159 2.390653 0.000000 40 H 4.994815 6.192372 5.970175 4.938494 0.000000 41 H 4.430765 6.196507 4.715912 2.495081 4.285202 42 H 6.209649 6.989641 4.556370 5.338337 4.225041 43 H 6.830800 5.667523 6.562437 8.233632 9.334847 44 H 7.100686 8.264437 3.741263 4.581383 6.583566 45 H 7.981693 6.759198 7.385341 9.195616 11.159096 46 H 5.409144 4.818993 4.404723 5.906536 9.444277 47 H 9.681148 8.514759 8.760334 10.623425 13.249248 48 H 7.714031 7.088298 6.465728 7.962756 11.861772 41 42 43 44 45 41 H 0.000000 42 H 6.128615 0.000000 43 H 10.391718 7.460986 0.000000 44 H 5.482554 4.154861 9.288147 0.000000 45 H 11.553774 9.165558 2.252278 10.218957 0.000000 46 H 8.366602 8.073614 4.772867 7.742082 4.281010 47 H 13.082166 11.133651 4.696168 11.496035 2.449882 48 H 10.389594 10.275650 6.323408 9.379175 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947674193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549433666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1623 850. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000613 -0.000003339 -0.000002091 2 9 0.000000437 -0.000003675 -0.000001049 3 9 0.000000222 -0.000000298 -0.000000908 4 8 -0.000000161 0.000001458 0.000000593 5 7 -0.000000800 -0.000001986 0.000002923 6 7 0.000000316 0.000000184 -0.000001387 7 7 -0.000000966 -0.000000211 0.000004109 8 7 -0.000001408 -0.000002623 0.000005000 9 7 -0.000000352 0.000005440 0.000000854 10 6 0.000000045 -0.000000335 -0.000000086 11 6 0.000000518 -0.000000705 -0.000001986 12 6 -0.000000303 -0.000001990 0.000001292 13 6 0.000000074 -0.000000366 -0.000000243 14 6 0.000000766 0.000001034 -0.000003308 15 6 0.000000466 -0.000001072 -0.000001804 16 6 0.000000276 -0.000001969 -0.000000773 17 6 -0.000000035 0.000001334 -0.000000038 18 6 0.000000329 -0.000000541 -0.000001271 19 6 0.000000297 -0.000002031 -0.000000988 20 6 0.000000012 0.000001387 -0.000000237 21 6 -0.000000633 -0.000002987 0.000003840 22 6 0.000000480 -0.000002564 -0.000001616 23 6 0.000000188 -0.000000310 -0.000000700 24 6 0.000000191 0.000000682 -0.000000827 25 6 -0.000001154 -0.000000557 0.000005383 26 6 0.000000242 0.000000018 -0.000000841 27 6 0.000000039 0.000002626 -0.000000393 28 6 0.000000081 0.000001242 -0.000000486 29 6 -0.000000054 0.000003852 0.000000114 30 6 -0.000000078 0.000003162 0.000000025 31 6 -0.000000427 0.000004363 0.000000611 32 1 0.000000675 -0.000001963 -0.000002567 33 1 -0.000000367 -0.000001716 0.000001722 34 1 -0.000000115 -0.000003392 0.000000778 35 1 0.000000598 0.000002307 -0.000002726 36 1 0.000000807 0.000001338 -0.000003452 37 1 0.000001128 0.000000750 -0.000004679 38 1 -0.000000538 0.000001468 0.000001940 39 1 -0.000000172 0.000002643 0.000000341 40 1 0.000000435 -0.000003341 -0.000001342 41 1 -0.000000073 0.000002698 -0.000000026 42 1 -0.000000625 -0.000004548 0.000003069 43 1 0.000000508 -0.000003477 -0.000001619 44 1 -0.000001597 0.000000348 0.000006376 45 1 0.000000343 -0.000001479 -0.000001202 46 1 -0.000000016 0.000003134 -0.000000356 47 1 0.000000063 0.000000684 -0.000000424 48 1 -0.000000278 0.000005324 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000037 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= 6.18D-11 DEPred=-2.87D-12 R=-2.16D+01 Trust test=-2.16D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00230 0.00309 0.00332 0.00606 Eigenvalues --- 0.00738 0.00974 0.01369 0.01437 0.01602 Eigenvalues --- 0.01795 0.01859 0.01925 0.02113 0.02119 Eigenvalues --- 0.02180 0.02186 0.02201 0.02225 0.02228 Eigenvalues --- 0.02229 0.02243 0.02256 0.02265 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02332 0.02465 Eigenvalues --- 0.02511 0.02544 0.03110 0.03309 0.03950 Eigenvalues --- 0.04656 0.04920 0.05181 0.05582 0.05675 Eigenvalues --- 0.05757 0.05969 0.06154 0.06445 0.06621 Eigenvalues --- 0.07706 0.08320 0.08562 0.09229 0.12797 Eigenvalues --- 0.15174 0.15306 0.15658 0.15975 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16039 0.16066 0.16113 0.16843 0.17012 Eigenvalues --- 0.18209 0.19289 0.20107 0.22000 0.22273 Eigenvalues --- 0.22838 0.22860 0.23326 0.24034 0.24176 Eigenvalues --- 0.24559 0.24714 0.24866 0.24963 0.25064 Eigenvalues --- 0.25074 0.25483 0.25946 0.27376 0.27488 Eigenvalues --- 0.28842 0.29425 0.29530 0.30331 0.32166 Eigenvalues --- 0.32579 0.33315 0.33473 0.34888 0.34967 Eigenvalues --- 0.35012 0.35116 0.35242 0.35568 0.35893 Eigenvalues --- 0.35931 0.35947 0.35971 0.36027 0.36061 Eigenvalues --- 0.36150 0.36191 0.36462 0.36498 0.36548 Eigenvalues --- 0.37065 0.41579 0.42365 0.42922 0.43461 Eigenvalues --- 0.43787 0.44831 0.45572 0.45973 0.46627 Eigenvalues --- 0.47167 0.47345 0.47906 0.48132 0.48400 Eigenvalues --- 0.48719 0.49240 0.49501 0.50137 0.52444 Eigenvalues --- 0.53612 0.53813 0.56034 0.56948 0.60797 Eigenvalues --- 0.65592 0.66305 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.87559398D-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= 1.26308765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002187 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 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0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.872185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575580 2.602856 2 9 0 -3.555523 -0.939205 1.736262 3 9 0 -6.925950 -0.954103 -1.501490 4 8 0 -0.782200 0.310140 -1.217501 5 7 0 -2.177673 1.986199 0.806233 6 7 0 1.561676 -1.046285 0.238716 7 7 0 -1.968574 2.726233 -0.303384 8 7 0 -3.789749 3.459415 0.799807 9 7 0 8.652809 0.785377 -1.743789 10 6 0 -1.501966 -0.187017 -0.117401 11 6 0 -0.865043 -1.549568 0.272182 12 6 0 -1.372004 0.812386 1.051572 13 6 0 -2.968242 -0.396567 -0.486171 14 6 0 -0.773324 -2.476913 -0.936282 15 6 0 0.490033 -1.368813 0.889351 16 6 0 -3.929119 -0.765153 0.447853 17 6 0 -3.408104 -0.224610 -1.795766 18 6 0 2.653999 -0.937597 1.067529 19 6 0 -5.261119 -0.958824 0.142346 20 6 0 -4.735907 -0.409050 -2.155710 21 6 0 -3.272587 2.426761 1.439560 22 6 0 2.394066 -1.187711 2.387603 23 6 0 -5.639502 -0.773215 -1.175267 24 6 0 3.949913 -0.572970 0.485802 25 6 0 -2.960309 3.596860 -0.258808 26 6 0 5.119917 -0.548004 1.251926 27 6 0 4.023265 -0.240642 -0.870651 28 6 0 6.329646 -0.198311 0.684492 29 6 0 5.228531 0.109769 -1.449160 30 6 0 6.390548 0.133362 -0.673027 31 6 0 7.638640 0.493273 -1.263976 32 1 0 -1.521597 -1.989178 1.023965 33 1 0 -0.327899 1.109801 1.131728 34 1 0 -1.694884 0.379529 1.993349 35 1 0 -0.095318 -2.053746 -1.672934 36 1 0 -1.753104 -2.610049 -1.391947 37 1 0 -0.396274 -3.451820 -0.632649 38 1 0 -1.016346 1.248820 -1.307185 39 1 0 -2.679263 0.054716 -2.541710 40 1 0 -5.972491 -1.239958 0.903171 41 1 0 -5.070481 -0.274790 -3.173322 42 1 0 -3.641653 1.975385 2.345255 43 1 0 3.068417 -1.165610 3.226100 44 1 0 -3.080713 4.355180 -1.014029 45 1 0 5.090470 -0.809702 2.300132 46 1 0 3.118773 -0.260766 -1.459938 47 1 0 7.229075 -0.182817 1.282630 48 1 0 5.277261 0.366181 -2.497543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524672 4.239917 6.278903 0.000000 5 N 4.943233 3.364731 6.042938 2.975233 0.000000 6 N 2.557740 5.332901 8.664675 3.074770 4.847758 7 N 5.856296 4.484863 6.289348 2.842638 1.350046 8 N 7.009577 4.503295 5.883100 4.799251 2.183849 9 N 9.330413 12.811257 15.677443 9.461618 11.191243 10 C 3.789583 2.866871 5.650108 1.405506 2.456125 11 C 2.830834 3.123261 6.343113 2.384226 3.809181 12 C 3.546219 2.881775 6.362776 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153032 6.363428 2.801219 4.992787 15 C 1.744155 4.155519 7.802878 2.979309 4.287151 16 C 5.207235 1.352726 3.580032 3.719242 3.281149 17 C 6.196129 3.606606 3.604718 2.741482 3.629330 18 C 2.534165 6.245428 9.918445 4.311110 5.653486 19 C 6.516567 2.334526 2.339633 4.849759 4.315268 20 C 7.348909 4.101441 2.349760 4.126653 4.588560 21 C 5.786596 3.390843 5.781616 4.212135 1.339416 22 C 1.711089 5.990292 10.101599 5.032792 5.785778 23 C 7.458880 3.584344 1.339436 4.976829 4.850254 24 C 3.972556 7.617699 11.062503 5.106272 6.648257 25 C 6.974703 4.991040 6.162940 4.057804 2.083522 26 C 4.695920 8.697752 12.363217 6.455190 7.737936 27 C 4.961597 8.044999 10.990554 4.849346 6.798705 28 C 6.066682 9.968536 13.455875 7.379327 8.784155 29 C 6.276375 9.402492 12.201064 6.018530 7.966156 30 C 6.750103 10.289771 13.386487 7.195555 8.890198 31 C 8.173335 11.677444 14.638258 8.422960 10.142711 32 H 2.790244 2.397220 6.054447 3.295109 4.035029 33 H 3.243309 3.870587 7.397825 2.522840 2.072603 34 H 3.182735 2.295023 6.430904 3.338766 2.055169 35 H 4.383064 4.983757 6.920703 2.503434 5.177221 36 H 4.821982 3.978206 5.432540 3.082303 5.112509 37 H 3.909379 4.680366 7.044866 3.826662 5.900493 38 H 5.133770 4.527410 6.309837 0.971590 2.521694 39 H 6.389514 4.478477 4.487105 2.327579 3.897556 40 H 6.933897 2.574146 2.602535 5.817144 4.981779 41 H 8.296695 5.180788 2.588291 4.749393 5.414543 42 H 5.646905 2.978779 5.845165 4.862379 2.124133 43 H 2.443596 6.793192 11.058129 6.062234 6.581118 44 H 7.928739 5.984986 6.573580 4.656920 3.121043 45 H 4.426280 8.665328 12.604266 6.936573 7.929357 46 H 4.887389 7.431164 10.068709 3.949975 6.183585 47 H 6.765479 10.820603 14.446831 8.406794 9.665324 48 H 7.096326 9.881660 12.314773 6.193442 8.313569 6 7 8 9 10 6 N 0.000000 7 N 5.195038 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587455 10.892908 12.978351 0.000000 10 C 3.201728 2.956237 4.401328 10.330060 0.000000 11 C 2.478583 4.453261 5.824278 10.005279 1.553703 12 C 3.566773 2.419630 3.593833 10.407288 1.543436 13 C 4.633331 3.283995 4.146951 11.748507 1.526391 14 C 2.979856 5.376049 6.881338 10.007326 2.538722 15 C 1.294515 4.923084 6.452622 8.843352 2.525520 16 C 5.501964 4.074049 4.241494 12.865160 2.558286 17 C 5.432585 3.606512 4.522687 12.103239 2.540017 18 C 1.375469 6.055677 7.805592 6.845280 4.386282 19 C 6.824035 4.961771 4.702980 14.149103 3.846347 20 C 6.767487 4.573756 4.959367 13.448198 3.829148 21 C 6.072410 2.197268 1.320271 12.451623 3.520094 22 C 2.308807 6.449263 7.896609 7.754569 4.738723 23 C 7.343764 5.146069 5.023710 14.388279 4.310674 24 C 2.447193 6.821733 8.732760 5.378979 5.498708 25 C 6.500360 1.320424 1.351861 12.040520 4.057646 26 C 3.733090 7.961553 9.779876 4.820118 6.771610 27 C 2.817655 6.710161 8.804773 4.821593 5.576597 28 C 4.863262 8.853774 10.760781 3.501610 7.872567 29 C 4.198954 7.743190 9.879643 3.502703 6.867405 30 C 5.053795 8.759824 10.810657 2.586403 7.918531 31 C 6.446536 9.909965 11.986045 1.159346 9.237322 32 H 3.318468 4.919018 5.906092 10.903080 2.133281 33 H 3.002776 2.713709 4.197054 9.435409 2.149534 34 H 3.964449 3.294983 3.911355 11.009344 2.193960 35 H 2.723052 5.313468 7.082246 9.197574 2.807671 36 H 4.011507 5.450440 6.766838 10.951517 2.749294 37 H 3.221715 6.383485 7.831524 10.053575 3.485251 38 H 3.781999 2.024129 4.125276 9.690096 1.926925 39 H 5.189272 3.556991 4.898050 11.383603 2.705871 40 H 7.565889 5.763488 5.182581 15.000259 4.704875 41 H 7.498181 5.183098 5.600921 13.838215 4.699006 42 H 6.375156 3.221530 2.147717 13.011156 3.913939 43 H 3.347980 7.278391 8.620452 7.726033 5.746742 44 H 7.231664 2.096506 2.143625 12.286235 4.891619 45 H 4.093629 8.313317 9.966676 5.620305 7.049285 46 H 2.434547 6.011728 8.165407 5.639197 4.812387 47 H 5.827070 9.776234 11.615225 3.481900 8.842578 48 H 4.825738 7.930088 10.131697 3.483991 7.206179 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524717 0.000000 14 C 1.526029 3.889662 3.057468 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167765 3.064628 1.389799 3.847726 4.481990 17 C 3.535405 3.650808 1.392152 3.571225 4.869756 18 C 3.659336 4.389920 5.858011 4.258086 2.213695 19 C 4.437490 4.369106 2.443041 4.858841 5.813936 20 C 4.709462 4.805664 2.431492 4.633047 6.124049 21 C 4.792728 2.523679 3.431071 5.994745 5.372748 22 C 3.902273 4.468630 6.135050 4.768921 2.429588 23 C 5.049088 5.067986 2.784303 5.161336 6.495273 24 C 4.917639 5.528301 6.988327 5.287370 3.573092 25 C 5.581919 3.463106 3.999902 6.490963 6.154757 26 C 6.146770 6.635951 8.274191 6.575655 4.716039 27 C 5.187958 5.823464 7.003807 5.292682 4.105375 28 C 7.332083 7.776354 9.373393 7.633552 5.959289 29 C 6.545843 7.093264 8.268665 6.555626 5.487094 30 C 7.507947 7.980760 9.375644 7.629147 6.285987 31 C 8.879505 9.308883 10.672523 8.926955 7.694594 32 H 1.090641 2.805691 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443567 4.164083 2.621313 34 H 2.715229 1.085616 2.893404 4.194195 3.008217 35 H 2.151777 4.155427 3.522548 1.086930 2.716077 36 H 2.163931 4.222450 2.682628 1.088726 3.431712 37 H 2.158014 4.687441 3.996380 1.088487 2.727809 38 H 3.216873 2.425016 2.681652 3.752028 3.734427 39 H 3.712562 3.898034 2.124242 3.552345 4.882935 40 H 5.155583 5.039704 3.415712 5.651989 6.463823 41 H 5.584109 5.719302 3.413944 5.321584 6.972913 42 H 4.942923 2.859630 3.754545 6.230470 5.511274 43 H 4.934082 5.325259 7.128369 5.814114 3.485650 44 H 6.436582 4.442722 4.782299 7.211629 7.009791 45 H 6.334676 6.778912 8.536804 6.902032 4.844268 46 H 4.531229 5.256084 6.165908 4.509317 3.695565 47 H 8.270656 8.661546 10.351793 8.615383 6.853900 48 H 7.004953 7.550367 8.521486 6.865151 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742099 0.000000 19 C 1.380241 2.780110 7.969034 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406293 4.185149 6.825081 4.135119 4.807192 22 C 6.627507 7.217570 1.368473 7.980941 8.490260 23 C 2.357963 2.380152 8.592980 1.383375 1.382161 24 C 7.881467 7.711506 1.466544 9.225505 9.080083 25 C 4.523840 4.143235 7.337638 5.119463 4.774757 26 C 9.087285 9.062018 2.503305 10.448246 10.429217 27 C 8.077994 7.488748 2.473293 9.367055 8.854537 28 C 10.277139 10.048689 3.768772 11.628333 11.426181 29 C 9.392907 8.650053 3.749521 10.663373 10.002920 30 C 10.419176 9.869259 4.258906 11.731114 11.237907 31 C 11.761252 11.082812 5.685943 13.057186 12.439405 32 H 2.761577 3.824068 4.306196 3.977802 4.789460 33 H 4.117272 4.454048 3.617689 5.440105 5.704796 34 H 2.947993 4.202083 4.637321 4.235025 5.204264 35 H 4.566863 3.786208 4.039142 5.583868 4.947035 36 H 3.394635 2.931282 5.316830 4.169744 3.784817 37 H 4.568004 4.564959 4.303033 5.521083 5.514578 38 H 3.952277 2.851353 4.887854 4.999292 4.159767 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633352 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345642 4.694952 7.053600 4.010618 5.209760 43 H 7.539532 8.249240 2.209788 8.884451 9.510191 44 H 5.392097 4.657551 8.076713 5.859182 5.171170 45 H 9.207927 9.452221 2.733507 10.575144 10.796885 46 H 7.318938 6.535611 2.657481 8.560209 7.886829 47 H 11.204520 11.073746 4.641905 12.566120 12.451271 48 H 9.732046 8.733676 4.614226 10.944501 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787794 0.000000 23 C 4.762295 8.797958 0.000000 24 C 7.878613 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207257 8.105128 0.000000 26 C 8.906097 3.021466 11.032094 1.398743 9.206100 27 C 8.104416 3.763967 9.682225 1.398494 7.991939 28 C 9.983186 4.400942 12.126406 2.417226 10.079505 29 C 9.272656 4.943521 10.907283 2.417659 8.979635 30 C 10.153761 5.204282 12.074611 2.792577 9.980277 31 C 11.406242 6.607972 13.338700 4.219634 11.089650 32 H 4.768564 4.223064 4.824140 5.677383 5.909249 33 H 3.240422 3.776887 6.089426 4.642048 3.879258 34 H 2.643291 4.396724 5.189312 5.919770 4.126104 35 H 6.313287 4.840972 5.711865 4.818374 6.491323 36 H 5.974589 5.788528 4.304068 6.340349 6.423945 37 H 6.864761 4.694051 5.912766 5.331796 7.509856 38 H 3.744699 5.587401 5.047732 5.585468 3.223566 39 H 4.672167 7.181951 3.363874 7.314766 4.223436 40 H 4.584978 8.497384 2.156069 9.953550 5.815345 41 H 5.639990 9.352902 2.136454 9.738871 5.285536 42 H 1.077141 6.814460 4.892880 8.220921 3.142381 43 H 7.503678 1.076251 9.764930 2.938961 8.436306 44 H 3.126614 8.501055 5.733571 8.715839 1.076988 45 H 9.008663 2.724177 11.278831 2.156086 9.527907 46 H 7.515276 4.023432 8.777871 2.138731 7.299263 47 H 10.822173 5.060444 13.114499 3.397066 10.976591 48 H 9.635698 5.881501 11.055422 3.397676 9.127255 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114936 8.060054 7.489069 8.365823 33 H 5.695741 4.976529 6.799565 6.207653 7.024820 34 H 6.917481 6.425288 8.151079 7.736750 8.517297 35 H 6.166097 4.570966 7.090858 5.751021 6.917349 36 H 7.647256 6.265164 8.686710 7.492924 8.623353 37 H 6.512461 5.468148 7.586712 6.707462 7.675683 38 H 6.887043 5.273209 7.747553 6.349495 7.517212 39 H 8.693801 6.914012 9.572505 7.983101 9.260650 40 H 11.119440 10.200991 12.348094 11.524674 12.538546 41 H 11.113131 9.380814 12.035426 10.449415 11.737685 42 H 9.183026 8.602545 10.339724 9.826406 10.637110 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819679 8.462189 10.591228 9.341113 10.375202 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341777 3.322679 0.000000 34 H 9.886242 2.565250 1.773228 0.000000 35 H 8.152832 3.051508 4.234176 4.681994 0.000000 36 H 9.892009 2.505136 4.715658 4.516768 1.771068 37 H 8.973416 2.479928 4.891430 4.823017 1.768440 38 H 8.688009 4.021712 2.538027 3.479886 3.448044 39 H 10.405964 4.269864 4.487346 4.652018 3.446325 40 H 13.891130 4.515128 6.118417 4.702037 6.468363 41 H 12.874676 5.757684 6.553063 6.206229 5.492549 42 H 11.936005 4.685958 3.633573 2.541752 6.704940 43 H 6.618128 5.157120 4.593348 5.157147 5.899029 44 H 11.396549 6.843621 4.765999 5.174036 7.100779 45 H 4.570971 6.836607 5.865866 6.895608 6.650210 46 H 4.586521 5.539875 4.524901 5.958730 3.686533 47 H 2.666466 8.938909 7.668212 8.969860 8.116802 48 H 2.667199 8.010818 6.718809 8.293316 5.949843 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789103 0.000000 39 H 3.046424 4.599169 2.390655 0.000000 40 H 4.994791 6.192356 5.970181 4.938495 0.000000 41 H 4.430770 6.196511 4.715916 2.495081 4.285203 42 H 6.209629 6.989632 4.556363 5.338313 4.225025 43 H 6.830800 5.667521 6.562426 8.233630 9.334856 44 H 7.100689 8.264437 3.741260 4.581372 6.583586 45 H 7.981679 6.759168 7.385354 9.195619 11.159110 46 H 5.409153 4.819003 4.404701 5.906521 9.444267 47 H 9.681134 8.514730 8.760348 10.623426 13.249259 48 H 7.714034 7.088298 6.465717 7.962741 11.861764 41 42 43 44 45 41 H 0.000000 42 H 6.128583 0.000000 43 H 10.391719 7.461017 0.000000 44 H 5.482550 4.154860 9.288144 0.000000 45 H 11.553777 9.165627 2.252285 10.218997 0.000000 46 H 8.366586 8.073613 4.772865 7.742055 4.281010 47 H 13.082165 11.133720 4.696172 11.496077 2.449883 48 H 10.389576 10.275663 6.323407 9.379161 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945008515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546767916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1649 1496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2391 761. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000584 -0.000003463 -0.000002059 2 9 0.000000215 -0.000003656 -0.000000970 3 9 0.000000362 -0.000000269 -0.000000837 4 8 -0.000000272 0.000001382 0.000000685 5 7 -0.000000330 -0.000001780 0.000003046 6 7 0.000000371 0.000000259 -0.000001344 7 7 -0.000001135 -0.000000482 0.000003846 8 7 -0.000000878 -0.000002194 0.000005282 9 7 -0.000000404 0.000005421 0.000000910 10 6 0.000000137 -0.000000324 -0.000000122 11 6 0.000000450 -0.000000576 -0.000001932 12 6 -0.000000226 -0.000001803 0.000001452 13 6 0.000000072 -0.000000288 -0.000000326 14 6 0.000000822 0.000000974 -0.000003354 15 6 0.000000543 -0.000001122 -0.000001873 16 6 0.000000092 -0.000002074 -0.000000680 17 6 -0.000000079 0.000001336 -0.000000077 18 6 0.000000237 -0.000000662 -0.000001346 19 6 0.000000457 -0.000001987 -0.000000889 20 6 0.000000033 0.000001364 -0.000000188 21 6 -0.000001179 -0.000003327 0.000003597 22 6 0.000000547 -0.000002492 -0.000001651 23 6 0.000000003 -0.000000300 -0.000000893 24 6 0.000000221 0.000000688 -0.000000766 25 6 -0.000001461 -0.000000701 0.000005361 26 6 0.000000139 -0.000000006 -0.000000828 27 6 -0.000000015 0.000002605 -0.000000423 28 6 0.000000045 0.000001188 -0.000000149 29 6 -0.000000362 0.000003791 -0.000000014 30 6 -0.000000156 0.000003136 0.000000077 31 6 -0.000000003 0.000004520 0.000000361 32 1 0.000000723 -0.000001972 -0.000002610 33 1 -0.000000392 -0.000001670 0.000001741 34 1 -0.000000029 -0.000003434 0.000000662 35 1 0.000000632 0.000002320 -0.000002751 36 1 0.000000837 0.000001358 -0.000003412 37 1 0.000001134 0.000000757 -0.000004689 38 1 -0.000000536 0.000001460 0.000001952 39 1 -0.000000135 0.000002630 0.000000339 40 1 0.000000398 -0.000003329 -0.000001351 41 1 -0.000000075 0.000002688 -0.000000035 42 1 -0.000000609 -0.000004587 0.000003085 43 1 0.000000509 -0.000003441 -0.000001619 44 1 -0.000001544 0.000000334 0.000006384 45 1 0.000000344 -0.000001430 -0.000001222 46 1 0.000000030 0.000003098 -0.000000341 47 1 0.000000122 0.000000738 -0.000000412 48 1 -0.000000240 0.000005322 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000083 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= -1.41D-11 DEPred=-7.87D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00243 0.00316 0.00362 0.00613 Eigenvalues --- 0.00738 0.00974 0.01375 0.01457 0.01599 Eigenvalues --- 0.01782 0.01861 0.01949 0.02117 0.02121 Eigenvalues --- 0.02180 0.02188 0.02200 0.02224 0.02228 Eigenvalues --- 0.02233 0.02243 0.02256 0.02267 0.02286 Eigenvalues --- 0.02300 0.02316 0.02324 0.02335 0.02481 Eigenvalues --- 0.02510 0.02544 0.03102 0.03407 0.03960 Eigenvalues --- 0.04598 0.04918 0.05171 0.05581 0.05674 Eigenvalues --- 0.05757 0.05963 0.06061 0.06365 0.06598 Eigenvalues --- 0.07714 0.08309 0.08515 0.09236 0.12687 Eigenvalues --- 0.15083 0.15300 0.15664 0.15975 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16025 Eigenvalues --- 0.16041 0.16054 0.16110 0.16788 0.17009 Eigenvalues --- 0.18222 0.19410 0.20171 0.21996 0.22268 Eigenvalues --- 0.22828 0.22836 0.23322 0.23983 0.24165 Eigenvalues --- 0.24533 0.24715 0.24868 0.24972 0.25052 Eigenvalues --- 0.25086 0.25461 0.25955 0.27368 0.27491 Eigenvalues --- 0.28963 0.29475 0.29555 0.30452 0.32223 Eigenvalues --- 0.32673 0.33285 0.33666 0.34897 0.34968 Eigenvalues --- 0.35010 0.35113 0.35241 0.35571 0.35891 Eigenvalues --- 0.35933 0.35945 0.35976 0.36027 0.36057 Eigenvalues --- 0.36147 0.36186 0.36460 0.36497 0.36565 Eigenvalues --- 0.37281 0.41505 0.42430 0.42922 0.43448 Eigenvalues --- 0.43808 0.44758 0.45694 0.45955 0.46702 Eigenvalues --- 0.47220 0.47377 0.47921 0.48132 0.48398 Eigenvalues --- 0.48658 0.49188 0.49495 0.50300 0.52469 Eigenvalues --- 0.53590 0.53792 0.56079 0.56907 0.60958 Eigenvalues --- 0.65541 0.66310 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.15741542D-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= 1.30023779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004429 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12507 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.143987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741470 -1.575607 2.602837 2 9 0 -3.555521 -0.939203 1.736263 3 9 0 -6.925962 -0.954077 -1.501475 4 8 0 -0.782207 0.310138 -1.217512 5 7 0 -2.177660 1.986190 0.806241 6 7 0 1.561674 -1.046293 0.238703 7 7 0 -1.968575 2.726224 -0.303379 8 7 0 -3.789725 3.459419 0.799846 9 7 0 8.652814 0.785391 -1.743766 10 6 0 -1.501967 -0.187023 -0.117410 11 6 0 -0.865045 -1.549578 0.272161 12 6 0 -1.371993 0.812374 1.051567 13 6 0 -2.968247 -0.396565 -0.486173 14 6 0 -0.773326 -2.476912 -0.936311 15 6 0 0.490030 -1.368829 0.889332 16 6 0 -3.929122 -0.765148 0.447855 17 6 0 -3.408113 -0.224605 -1.795765 18 6 0 2.653994 -0.937605 1.067519 19 6 0 -5.261123 -0.958810 0.142354 20 6 0 -4.735918 -0.409037 -2.155704 21 6 0 -3.272562 2.426758 1.439586 22 6 0 2.394058 -1.187728 2.387591 23 6 0 -5.639511 -0.773197 -1.175257 24 6 0 3.949909 -0.572972 0.485799 25 6 0 -2.960303 3.596859 -0.258785 26 6 0 5.119897 -0.547923 1.251948 27 6 0 4.023281 -0.240719 -0.870671 28 6 0 6.329627 -0.198226 0.684520 29 6 0 5.228550 0.109695 -1.449174 30 6 0 6.390549 0.133368 -0.673017 31 6 0 7.638644 0.493283 -1.263960 32 1 0 -1.521599 -1.989194 1.023941 33 1 0 -0.327886 1.109786 1.131715 34 1 0 -1.694864 0.379513 1.993345 35 1 0 -0.095319 -2.053740 -1.672958 36 1 0 -1.753106 -2.610042 -1.391978 37 1 0 -0.396279 -3.451823 -0.632686 38 1 0 -1.016352 1.248818 -1.307190 39 1 0 -2.679275 0.054718 -2.541712 40 1 0 -5.972494 -1.239940 0.903181 41 1 0 -5.070496 -0.274774 -3.173314 42 1 0 -3.641616 1.975383 2.345286 43 1 0 3.068407 -1.165634 3.226091 44 1 0 -3.080713 4.355182 -1.014001 45 1 0 5.090434 -0.809554 2.300170 46 1 0 3.118803 -0.260903 -1.459977 47 1 0 7.229042 -0.182668 1.282678 48 1 0 5.277295 0.366047 -2.497571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719013 4.673654 0.000000 4 O 4.524675 4.239919 6.278901 0.000000 5 N 4.943225 3.364724 6.042937 2.975234 0.000000 6 N 2.557740 5.332902 8.664680 3.074775 4.847750 7 N 5.856294 4.484851 6.289334 2.842636 1.350046 8 N 7.009564 4.503288 5.883112 4.799257 2.183849 9 N 9.330414 12.811256 15.677459 9.461629 11.191230 10 C 3.789580 2.866874 5.650108 1.405506 2.456125 11 C 2.830833 3.123270 6.343116 2.384225 3.809181 12 C 3.546212 2.881775 6.362778 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823629 14 C 3.953799 4.153049 6.363439 2.801214 4.992788 15 C 1.744155 4.155521 7.802879 2.979313 4.287147 16 C 5.207227 1.352726 3.580033 3.719242 3.281146 17 C 6.196124 3.606606 3.604718 2.741480 3.629334 18 C 2.534165 6.245423 9.918446 4.311115 5.653471 19 C 6.516559 2.334526 2.339633 4.849758 4.315266 20 C 7.348903 4.101441 2.349760 4.126651 4.588563 21 C 5.786582 3.390837 5.781627 4.212139 1.339416 22 C 1.711089 5.990282 10.101593 5.032795 5.785761 23 C 7.458872 3.584344 1.339436 4.976827 4.850254 24 C 3.972557 7.617695 11.062507 5.106278 6.648240 25 C 6.974698 4.991028 6.162933 4.057807 2.083522 26 C 4.695918 8.697732 12.363211 6.455178 7.737876 27 C 4.961599 8.045013 10.990574 4.849377 6.798738 28 C 6.066681 9.968519 13.455873 7.379319 8.784101 29 C 6.276377 9.402505 12.201086 6.018558 7.966183 30 C 6.750104 10.289769 13.386498 7.195565 8.890184 31 C 8.173336 11.677443 14.638272 8.422970 10.142698 32 H 2.790242 2.397233 6.054447 3.295108 4.035033 33 H 3.243309 3.870590 7.397826 2.522837 2.072603 34 H 3.182719 2.295027 6.430911 3.338766 2.055169 35 H 4.383064 4.983772 6.920718 2.503430 5.177220 36 H 4.821982 3.978228 5.432554 3.082294 5.112511 37 H 3.909382 4.680384 7.044876 3.826658 5.900493 38 H 5.133773 4.527408 6.309832 0.971590 2.521695 39 H 6.389510 4.478478 4.487105 2.327576 3.897563 40 H 6.933889 2.574146 2.602535 5.817144 4.981775 41 H 8.296689 5.180788 2.588291 4.749391 5.414547 42 H 5.646884 2.978780 5.845189 4.862385 2.124133 43 H 2.443595 6.793179 11.058120 6.062238 6.581101 44 H 7.928736 5.984973 6.573568 4.656923 3.121043 45 H 4.426277 8.665296 12.604252 6.936549 7.929263 46 H 4.887393 7.431195 10.068740 3.950033 6.183664 47 H 6.765477 10.820577 14.446823 8.406778 9.665246 48 H 7.096329 9.881684 12.314804 6.193484 8.313627 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587458 10.892909 12.978334 0.000000 10 C 3.201727 2.956233 4.401333 10.330063 0.000000 11 C 2.478584 4.453258 5.824282 10.005283 1.553703 12 C 3.566762 2.419630 3.593833 10.407275 1.543436 13 C 4.633333 3.283986 4.146961 11.748515 1.526391 14 C 2.979858 5.376044 6.881347 10.007333 2.538722 15 C 1.294515 4.923084 6.452619 8.843354 2.525520 16 C 5.501966 4.074036 4.241497 12.865166 2.558287 17 C 5.432589 3.606504 4.522705 12.103254 2.540016 18 C 1.375469 6.055671 7.805574 6.845281 4.386279 19 C 6.824039 4.961756 4.702984 14.149111 3.846348 20 C 6.767492 4.573746 4.959386 13.448216 3.829148 21 C 6.072400 2.197268 1.320271 12.451603 3.520099 22 C 2.308807 6.449256 7.896587 7.754569 4.738718 23 C 7.343768 5.146056 5.023722 14.388293 4.310674 24 C 2.447194 6.821726 8.732739 5.378980 5.498706 25 C 6.500356 1.320424 1.351861 12.040516 4.057647 26 C 3.733093 7.961502 9.779803 4.820118 6.771593 27 C 2.817654 6.710210 8.804812 4.821594 5.576617 28 C 4.863265 8.853729 10.760713 3.501610 7.872553 29 C 4.198954 7.743234 9.879677 3.502704 6.867422 30 C 5.053797 8.759822 10.810639 2.586403 7.918532 31 C 6.446538 9.909964 11.986028 1.159346 9.237324 32 H 3.318469 4.919017 5.906098 10.903082 2.133281 33 H 3.002762 2.713711 4.197052 9.435390 2.149533 34 H 3.964434 3.294983 3.911355 11.009323 2.193960 35 H 2.723054 5.313462 7.082253 9.197582 2.807671 36 H 4.011508 5.450432 6.766851 10.951525 2.749294 37 H 3.221719 6.383480 7.831532 10.053585 3.485251 38 H 3.782002 2.024128 4.125282 9.690105 1.926925 39 H 5.189275 3.556989 4.898071 11.383621 2.705870 40 H 7.565892 5.763472 5.182581 15.000265 4.704876 41 H 7.498186 5.183090 5.600944 13.838237 4.699005 42 H 6.375143 3.221530 2.147717 13.011128 3.913945 43 H 3.347980 7.278386 8.620426 7.726033 5.746737 44 H 7.231664 2.096506 2.143625 12.286237 4.891619 45 H 4.093634 8.313231 9.966561 5.620304 7.049255 46 H 2.434544 6.011827 8.165498 5.639197 4.812428 47 H 5.827074 9.776164 11.615125 3.481900 8.842555 48 H 4.825737 7.930167 10.131770 3.483992 7.206209 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057474 0.000000 15 C 1.499933 2.872472 3.846686 2.481309 0.000000 16 C 3.167770 3.064629 1.389799 3.847740 4.481990 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659337 4.389904 5.858010 4.258090 2.213695 19 C 4.437495 4.369107 2.443041 4.858856 5.813937 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431079 5.994752 5.372742 22 C 3.902272 4.468614 6.135044 4.768925 2.429588 23 C 5.049091 5.067987 2.784303 5.161347 6.495274 24 C 4.917640 5.528283 6.988328 5.287376 3.573093 25 C 5.581920 3.463107 3.999901 6.490964 6.154757 26 C 6.146773 6.635902 8.274179 6.575679 4.716040 27 C 5.187958 5.823486 7.003827 5.292666 4.105376 28 C 7.332087 7.776309 9.373384 7.633574 5.959291 29 C 6.545844 7.093280 8.268684 6.555614 5.487095 30 C 7.507950 7.980745 9.375649 7.629154 6.285988 31 C 8.879508 9.308870 10.672531 8.926962 7.694596 32 H 1.090641 2.805696 2.628630 2.154151 2.109413 33 H 2.845978 1.088594 3.443568 4.164079 2.621310 34 H 2.715229 1.085616 2.893408 4.194197 3.008207 35 H 2.151777 4.155423 3.522556 1.086930 2.716076 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216872 2.425015 2.681651 3.752024 3.734431 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155589 5.039705 3.415712 5.652007 6.463824 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942929 2.859631 3.754560 6.230481 5.511266 43 H 4.934081 5.325243 7.128362 5.814116 3.485649 44 H 6.436582 4.442722 4.782295 7.211628 7.009792 45 H 6.334681 6.778837 8.536780 6.902071 4.844272 46 H 4.531229 5.256142 6.165945 4.509279 3.695565 47 H 8.270660 8.661485 10.351776 8.615414 6.853902 48 H 7.004953 7.550405 8.521517 6.865127 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742101 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406297 4.185164 6.825060 4.135125 4.807208 22 C 6.627499 7.217567 1.368473 7.980933 8.490256 23 C 2.357963 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711511 1.466544 9.225505 9.080089 25 C 4.523831 4.143239 7.337628 5.119454 4.774758 26 C 9.087270 9.062011 2.503306 10.448234 10.429212 27 C 8.078011 7.488771 2.473293 9.367073 8.854559 28 C 10.277127 10.048687 3.768772 11.628325 11.426181 29 C 9.392924 8.650077 3.749522 10.663391 10.002944 30 C 10.419179 9.869270 4.258907 11.731119 11.237920 31 C 11.761257 11.082826 5.685944 13.057193 12.439420 32 H 2.761581 3.824062 4.306196 3.977805 4.789455 33 H 4.117273 4.454048 3.617670 5.440106 5.704796 34 H 2.947998 4.202088 4.637297 4.235031 5.204270 35 H 4.566877 3.786215 4.039146 5.583884 4.947045 36 H 3.394653 2.931280 5.316833 4.169763 3.784821 37 H 4.568016 4.564958 4.303041 5.521097 5.514581 38 H 3.952274 2.851352 4.887856 4.999289 4.159764 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345655 4.694973 7.053573 4.010636 5.209785 43 H 7.539521 8.249236 2.209788 8.884440 9.510186 44 H 5.392086 4.657552 8.076707 5.859168 5.171167 45 H 9.207901 9.452204 2.733508 10.575122 10.796871 46 H 7.318971 6.535650 2.657482 8.560240 7.886865 47 H 11.204500 11.073737 4.641905 12.566104 12.451264 48 H 9.732073 8.733712 4.614226 10.944529 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787768 0.000000 23 C 4.762307 8.797952 0.000000 24 C 7.878590 2.532867 9.734279 0.000000 25 C 2.085930 7.652762 5.207252 8.105117 0.000000 26 C 8.906026 3.021462 11.032086 1.398743 9.206039 27 C 8.104446 3.763970 9.682245 1.398494 7.991987 28 C 9.983121 4.400940 12.126403 2.417226 10.079450 29 C 9.272681 4.943523 10.907304 2.417659 8.979680 30 C 10.153740 5.204283 12.074620 2.792578 9.980270 31 C 11.406221 6.607973 13.338712 4.219635 11.089645 32 H 4.768570 4.223063 4.824139 5.677384 5.909251 33 H 3.240419 3.776874 6.089426 4.642026 3.879258 34 H 2.643291 4.396699 5.189318 5.919746 4.126105 35 H 6.313292 4.840975 5.711879 4.818380 6.491324 36 H 5.974601 5.788531 4.304081 6.340354 6.423945 37 H 6.864767 4.694058 5.912775 5.331805 7.509856 38 H 3.744704 5.587402 5.047728 5.585470 3.223569 39 H 4.672183 7.181950 3.363874 7.314773 4.223446 40 H 4.584980 8.497375 2.156068 9.953549 5.815332 41 H 5.640008 9.352899 2.136454 9.738878 5.285540 42 H 1.077141 6.814427 4.892903 8.220891 3.142381 43 H 7.503650 1.076251 9.764922 2.938961 8.436293 44 H 3.126614 8.501047 5.733561 8.715833 1.076988 45 H 9.008553 2.724171 11.278814 2.156087 9.527807 46 H 7.515353 4.023437 8.777904 2.138731 7.299365 47 H 10.822079 5.060440 13.114489 3.397067 10.976506 48 H 9.635756 5.881504 11.055454 3.397677 9.127340 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060058 7.489068 8.365825 33 H 5.695681 4.976552 6.799512 6.207668 7.024800 34 H 6.917425 6.425299 8.151029 7.736756 8.517275 35 H 6.166120 4.570950 7.090880 5.751009 6.917356 36 H 7.647277 6.265150 8.686730 7.492914 8.623359 37 H 6.512501 5.468121 7.586748 6.707441 7.675692 38 H 6.887017 5.273250 7.747532 6.349532 7.517219 39 H 8.693797 6.914038 9.572506 7.983129 9.260664 40 H 11.119427 10.201006 12.348084 11.524690 12.538549 41 H 11.113130 9.380838 12.035430 10.449441 11.737701 42 H 9.182950 8.602566 10.339652 9.826421 10.637081 43 H 2.913318 4.307054 4.246295 5.305731 5.284608 44 H 9.819622 8.462245 10.591176 9.341166 10.375201 45 H 1.080781 3.393615 2.125945 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341758 3.322686 0.000000 34 H 9.886220 2.565257 1.773227 0.000000 35 H 8.152839 3.051509 4.234167 4.681992 0.000000 36 H 9.892016 2.505137 4.715655 4.516774 1.771068 37 H 8.973425 2.479928 4.891428 4.823018 1.768440 38 H 8.688017 4.021712 2.538025 3.479886 3.448039 39 H 10.405980 4.269856 4.487345 4.652021 3.446325 40 H 13.891135 4.515133 6.118419 4.702043 6.468381 41 H 12.874696 5.757678 6.553063 6.206235 5.492556 42 H 11.935976 4.685968 3.633569 2.541752 6.704949 43 H 6.618129 5.157118 4.593337 5.157120 5.899032 44 H 11.396550 6.843621 4.765999 5.174036 7.100780 45 H 4.570971 6.836615 5.865778 6.895528 6.650247 46 H 4.586521 5.539871 4.524966 5.958772 3.686490 47 H 2.666467 8.938915 7.668140 8.969793 8.116832 48 H 2.667200 8.010815 6.718848 8.293342 5.949818 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789100 0.000000 39 H 3.046412 4.599161 2.390655 0.000000 40 H 4.994814 6.192373 5.970177 4.938495 0.000000 41 H 4.430769 6.196511 4.715914 2.495081 4.285203 42 H 6.209648 6.989642 4.556368 5.338334 4.225040 43 H 6.830802 5.667527 6.562428 8.233629 9.334844 44 H 7.100687 8.264437 3.741262 4.581380 6.583569 45 H 7.981714 6.759235 7.385308 9.195606 11.159086 46 H 5.409120 4.818940 4.404783 5.906562 9.444296 47 H 9.681163 8.514782 8.760313 10.623420 13.249241 48 H 7.714012 7.088256 6.465778 7.962780 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391716 7.460979 0.000000 44 H 5.482550 4.154860 9.288136 0.000000 45 H 11.553767 9.165512 2.252270 10.218899 0.000000 46 H 8.366621 8.073678 4.772872 7.742167 4.281011 47 H 13.082163 11.133621 4.696165 11.495993 2.449881 48 H 10.389613 10.275709 6.323412 9.379258 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945518229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547277696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3278 552. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000602 -0.000003327 -0.000002080 2 9 0.000000448 -0.000003690 -0.000001182 3 9 0.000000304 -0.000000287 -0.000000867 4 8 -0.000000080 0.000001432 0.000000570 5 7 -0.000000816 -0.000002152 0.000002746 6 7 0.000000327 0.000000192 -0.000001444 7 7 -0.000000971 -0.000000349 0.000004298 8 7 -0.000001486 -0.000002684 0.000004874 9 7 -0.000000341 0.000005398 0.000000840 10 6 0.000000083 -0.000000185 -0.000000124 11 6 0.000000522 -0.000000756 -0.000001953 12 6 -0.000000387 -0.000001749 0.000001357 13 6 -0.000000046 -0.000000402 -0.000000166 14 6 0.000000746 0.000000963 -0.000003364 15 6 0.000000403 -0.000001051 -0.000001755 16 6 0.000000233 -0.000001968 -0.000000726 17 6 -0.000000005 0.000001293 -0.000000029 18 6 0.000000267 -0.000000573 -0.000001183 19 6 0.000000531 -0.000001998 -0.000000878 20 6 0.000000044 0.000001379 -0.000000239 21 6 -0.000000409 -0.000002938 0.000003971 22 6 0.000000527 -0.000002547 -0.000001612 23 6 -0.000000023 -0.000000335 -0.000000808 24 6 0.000000261 0.000000684 -0.000000790 25 6 -0.000001198 -0.000000421 0.000005437 26 6 0.000000279 0.000000023 -0.000000829 27 6 0.000000052 0.000002671 -0.000000538 28 6 0.000000082 0.000001210 -0.000000453 29 6 -0.000000117 0.000003852 0.000000158 30 6 -0.000000067 0.000003123 0.000000026 31 6 -0.000000448 0.000004448 0.000000638 32 1 0.000000619 -0.000001966 -0.000002547 33 1 -0.000000381 -0.000001733 0.000001765 34 1 -0.000000097 -0.000003407 0.000000666 35 1 0.000000611 0.000002321 -0.000002727 36 1 0.000000830 0.000001351 -0.000003434 37 1 0.000001119 0.000000751 -0.000004674 38 1 -0.000000582 0.000001462 0.000001917 39 1 -0.000000161 0.000002655 0.000000364 40 1 0.000000403 -0.000003335 -0.000001358 41 1 -0.000000097 0.000002694 -0.000000062 42 1 -0.000000638 -0.000004555 0.000003042 43 1 0.000000523 -0.000003489 -0.000001654 44 1 -0.000001580 0.000000347 0.000006346 45 1 0.000000329 -0.000001508 -0.000001207 46 1 -0.000000010 0.000003143 -0.000000331 47 1 0.000000064 0.000000675 -0.000000440 48 1 -0.000000271 0.000005337 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001939 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 0.000000067 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= -1.14D-11 DEPred=-3.14D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00138 0.00251 0.00303 0.00319 0.00610 Eigenvalues --- 0.00737 0.00976 0.01377 0.01471 0.01601 Eigenvalues --- 0.01792 0.01864 0.01944 0.02117 0.02120 Eigenvalues --- 0.02180 0.02187 0.02202 0.02224 0.02229 Eigenvalues --- 0.02232 0.02244 0.02256 0.02267 0.02287 Eigenvalues --- 0.02300 0.02316 0.02323 0.02333 0.02474 Eigenvalues --- 0.02511 0.02544 0.03131 0.03564 0.03958 Eigenvalues --- 0.04689 0.04920 0.05202 0.05585 0.05674 Eigenvalues --- 0.05757 0.05966 0.06168 0.06441 0.06617 Eigenvalues --- 0.07713 0.08319 0.08570 0.09206 0.12713 Eigenvalues --- 0.15132 0.15268 0.15657 0.15976 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16044 0.16062 0.16109 0.16807 0.17010 Eigenvalues --- 0.18236 0.19247 0.20187 0.22003 0.22255 Eigenvalues --- 0.22830 0.22856 0.23310 0.24022 0.24154 Eigenvalues --- 0.24540 0.24716 0.24866 0.24971 0.25075 Eigenvalues --- 0.25110 0.25541 0.25964 0.27401 0.27476 Eigenvalues --- 0.28939 0.29376 0.29544 0.30390 0.32236 Eigenvalues --- 0.32622 0.33259 0.33553 0.34893 0.34967 Eigenvalues --- 0.35007 0.35117 0.35263 0.35575 0.35892 Eigenvalues --- 0.35932 0.35947 0.35974 0.36024 0.36057 Eigenvalues --- 0.36147 0.36207 0.36461 0.36497 0.36559 Eigenvalues --- 0.37107 0.41503 0.42438 0.42919 0.43460 Eigenvalues --- 0.43797 0.44778 0.45582 0.45926 0.46634 Eigenvalues --- 0.47189 0.47362 0.47875 0.48128 0.48392 Eigenvalues --- 0.48695 0.49154 0.49581 0.50254 0.52489 Eigenvalues --- 0.53610 0.53823 0.56083 0.56962 0.60849 Eigenvalues --- 0.65628 0.66333 1.28796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.98091622D-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: 0.55739 0.44261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 0.00000 2.64104 R50 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0.00000 0.00266 D80 -3.13586 -0.00000 -0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 -0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 -0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D89 -3.05225 0.00000 0.00003 0.00001 0.00004 -3.05222 D90 0.08924 0.00000 0.00003 0.00001 0.00004 0.08928 D91 0.09307 0.00000 0.00003 0.00001 0.00004 0.09311 D92 -3.04862 0.00000 0.00003 0.00001 0.00004 -3.04858 D93 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13166 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.837405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575611 2.602842 2 9 0 -3.555519 -0.939189 1.736267 3 9 0 -6.925962 -0.954083 -1.501468 4 8 0 -0.782205 0.310128 -1.217518 5 7 0 -2.177655 1.986194 0.806228 6 7 0 1.561672 -1.046293 0.238708 7 7 0 -1.968574 2.726219 -0.303399 8 7 0 -3.789715 3.459428 0.799831 9 7 0 8.652805 0.785411 -1.743764 10 6 0 -1.501965 -0.187025 -0.117413 11 6 0 -0.865046 -1.549579 0.272167 12 6 0 -1.371989 0.812378 1.051559 13 6 0 -2.968246 -0.396567 -0.486173 14 6 0 -0.773328 -2.476921 -0.936300 15 6 0 0.490029 -1.368830 0.889338 16 6 0 -3.929121 -0.765142 0.447859 17 6 0 -3.408113 -0.224617 -1.795767 18 6 0 2.653994 -0.937608 1.067524 19 6 0 -5.261123 -0.958804 0.142359 20 6 0 -4.735918 -0.409051 -2.155703 21 6 0 -3.272551 2.426770 1.439576 22 6 0 2.394059 -1.187735 2.387595 23 6 0 -5.639511 -0.773202 -1.175253 24 6 0 3.949907 -0.572972 0.485802 25 6 0 -2.960299 3.596858 -0.258804 26 6 0 5.119903 -0.547969 1.251939 27 6 0 4.023269 -0.240670 -0.870656 28 6 0 6.329632 -0.198267 0.684512 29 6 0 5.228535 0.109750 -1.449159 30 6 0 6.390543 0.133379 -0.673014 31 6 0 7.638636 0.493300 -1.263956 32 1 0 -1.521603 -1.989189 1.023948 33 1 0 -0.327881 1.109789 1.131705 34 1 0 -1.694861 0.379522 1.993339 35 1 0 -0.095318 -2.053755 -1.672948 36 1 0 -1.753108 -2.610050 -1.391968 37 1 0 -0.396285 -3.451831 -0.632668 38 1 0 -1.016352 1.248807 -1.307204 39 1 0 -2.679274 0.054699 -2.541716 40 1 0 -5.972493 -1.239928 0.903189 41 1 0 -5.070497 -0.274795 -3.173314 42 1 0 -3.641602 1.975401 2.345281 43 1 0 3.068409 -1.165641 3.226094 44 1 0 -3.080710 4.355176 -1.014026 45 1 0 5.090449 -0.809643 2.300151 46 1 0 3.118783 -0.260821 -1.459953 47 1 0 7.229054 -0.182744 1.282659 48 1 0 5.277272 0.366141 -2.497547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719013 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943235 3.364721 6.042938 2.975235 0.000000 6 N 2.557740 5.332898 8.664678 3.074773 4.847744 7 N 5.856306 4.484846 6.289331 2.842636 1.350046 8 N 7.009573 4.503286 5.883119 4.799260 2.183849 9 N 9.330413 12.811246 15.677453 9.461619 11.191211 10 C 3.789586 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123269 6.343114 2.384226 3.809180 12 C 3.546221 2.881773 6.362778 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153049 6.363439 2.801214 4.992788 15 C 1.744155 4.155519 7.802877 2.979315 4.287147 16 C 5.207229 1.352726 3.580032 3.719242 3.281144 17 C 6.196127 3.606606 3.604718 2.741481 3.629337 18 C 2.534165 6.245420 9.918444 4.311116 5.653470 19 C 6.516560 2.334526 2.339633 4.849758 4.315264 20 C 7.348905 4.101441 2.349760 4.126652 4.588566 21 C 5.786589 3.390837 5.781636 4.212143 1.339416 22 C 1.711089 5.990282 10.101593 5.032801 5.785768 23 C 7.458873 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617690 11.062505 5.106276 6.648235 25 C 6.974708 4.991024 6.162935 4.057810 2.083522 26 C 4.695919 8.697734 12.363213 6.455186 7.737894 27 C 4.961598 8.044998 10.990566 4.849358 6.798700 28 C 6.066681 9.968519 13.455874 7.379323 8.784112 29 C 6.276376 9.402490 12.201077 6.018538 7.966145 30 C 6.750103 10.289761 13.386494 7.195557 8.890169 31 C 8.173335 11.677434 14.638266 8.422961 10.142681 32 H 2.790242 2.397231 6.054443 3.295108 4.035031 33 H 3.243321 3.870588 7.397826 2.522839 2.072604 34 H 3.182727 2.295024 6.430910 3.338766 2.055168 35 H 4.383060 4.983773 6.920721 2.503432 5.177221 36 H 4.821980 3.978231 5.432554 3.082292 5.112510 37 H 3.909375 4.680383 7.044873 3.826659 5.900493 38 H 5.133784 4.527407 6.309830 0.971590 2.521697 39 H 6.389513 4.478477 4.487106 2.327577 3.897566 40 H 6.933889 2.574146 2.602535 5.817144 4.981773 41 H 8.296690 5.180788 2.588291 4.749392 5.414550 42 H 5.646889 2.978783 5.845201 4.862389 2.124133 43 H 2.443596 6.793179 11.058121 6.062244 6.581109 44 H 7.928747 5.984969 6.573567 4.656925 3.121043 45 H 4.426278 8.665305 12.604257 6.936566 7.929303 46 H 4.887391 7.431172 10.068726 3.949996 6.183600 47 H 6.765478 10.820581 14.446827 8.406788 9.665271 48 H 7.096328 9.881663 12.314792 6.193455 8.313570 6 7 8 9 10 6 N 0.000000 7 N 5.195032 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587457 10.892891 12.978310 0.000000 10 C 3.201724 2.956232 4.401335 10.330053 0.000000 11 C 2.478584 4.453257 5.824283 10.005281 1.553703 12 C 3.566756 2.419630 3.593833 10.407259 1.543436 13 C 4.633330 3.283983 4.146964 11.748507 1.526391 14 C 2.979860 5.376043 6.881350 10.007337 2.538722 15 C 1.294515 4.923085 6.452618 8.843353 2.525520 16 C 5.501963 4.074031 4.241498 12.865157 2.558287 17 C 5.432587 3.606504 4.522713 12.103248 2.540017 18 C 1.375469 6.055674 7.805572 6.845281 4.386279 19 C 6.824036 4.961751 4.702987 14.149103 3.846347 20 C 6.767490 4.573745 4.959395 13.448210 3.829148 21 C 6.072393 2.197268 1.320271 12.451579 3.520101 22 C 2.308807 6.449267 7.896592 7.754569 4.738722 23 C 7.343766 5.146053 5.023729 14.388286 4.310675 24 C 2.447193 6.821724 8.732732 5.378979 5.498703 25 C 6.500353 1.320424 1.351861 12.040494 4.057647 26 C 3.733092 7.961526 9.779823 4.820118 6.771599 27 C 2.817654 6.710170 8.804769 4.821594 5.576600 28 C 4.863264 8.853745 10.760726 3.501610 7.872556 29 C 4.198954 7.743194 9.879632 3.502704 6.867405 30 C 5.053796 8.759810 10.810621 2.586403 7.918525 31 C 6.446537 9.909948 11.986006 1.159346 9.237315 32 H 3.318469 4.919015 5.906098 10.903082 2.133281 33 H 3.002755 2.713713 4.197051 9.435373 2.149533 34 H 3.964427 3.294982 3.911355 11.009308 2.193959 35 H 2.723054 5.313464 7.082258 9.197583 2.807672 36 H 4.011509 5.450429 6.766854 10.951527 2.749293 37 H 3.221724 6.383480 7.831534 10.053596 3.485251 38 H 3.782001 2.024129 4.125286 9.690094 1.926924 39 H 5.189274 3.556990 4.898080 11.383614 2.705870 40 H 7.565889 5.763467 5.182581 15.000257 4.704876 41 H 7.498184 5.183091 5.600956 13.838232 4.699006 42 H 6.375135 3.221530 2.147717 13.011103 3.913949 43 H 3.347980 7.278398 8.620433 7.726032 5.746742 44 H 7.231661 2.096506 2.143625 12.286216 4.891619 45 H 4.093631 8.313278 9.966606 5.620305 7.049269 46 H 2.434545 6.011757 8.165428 5.639197 4.812398 47 H 5.827072 9.776196 11.615154 3.481900 8.842563 48 H 4.825738 7.930103 10.131702 3.483991 7.206184 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889661 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481989 17 C 3.535401 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389902 5.858009 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858856 5.813935 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792732 2.523679 3.431085 5.994755 5.372741 22 C 3.902273 4.468620 6.135047 4.768922 2.429588 23 C 5.049089 5.067988 2.784303 5.161347 6.495273 24 C 4.917640 5.528278 6.988326 5.287376 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635915 8.274183 6.575669 4.716039 27 C 5.187958 5.823455 7.003814 5.292681 4.105376 28 C 7.332085 7.776316 9.373386 7.633567 5.959290 29 C 6.545844 7.093249 8.268671 6.555627 5.487095 30 C 7.507948 7.980732 9.375643 7.629157 6.285988 31 C 8.879507 9.308855 10.672523 8.926965 7.694595 32 H 1.090641 2.805696 2.628628 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085615 2.893407 4.194195 3.008204 35 H 2.151777 4.155423 3.522559 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681648 3.752023 3.734435 39 H 3.712556 3.898037 2.124242 3.552336 4.882934 40 H 5.155588 5.039704 3.415712 5.652008 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942930 2.859630 3.754567 6.230485 5.511263 43 H 4.934082 5.325250 7.128365 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009794 45 H 6.334678 6.778867 8.536790 6.902051 4.844270 46 H 4.531229 5.256090 6.165922 4.509306 3.695565 47 H 8.270658 8.661502 10.351783 8.615402 6.853901 48 H 7.004954 7.550361 8.521498 6.865148 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742101 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406301 4.185173 6.825056 4.135130 4.807219 22 C 6.627500 7.217569 1.368473 7.980933 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881462 7.711509 1.466544 9.225502 9.080087 25 C 4.523829 4.143243 7.337629 5.119452 4.774762 26 C 9.087274 9.062016 2.503305 10.448237 10.429216 27 C 8.077998 7.488760 2.473293 9.367061 8.854550 28 C 10.277128 10.048690 3.768772 11.628325 11.426183 29 C 9.392910 8.650065 3.749522 10.663379 10.002934 30 C 10.419172 9.869265 4.258906 11.731113 11.237915 31 C 11.761249 11.082820 5.685944 13.057186 12.439415 32 H 2.761578 3.824059 4.306196 3.977801 4.789451 33 H 4.117272 4.454049 3.617669 5.440106 5.704797 34 H 2.947996 4.202088 4.637294 4.235028 5.204270 35 H 4.566879 3.786217 4.039144 5.583887 4.947047 36 H 3.394655 2.931277 5.316832 4.169765 3.784818 37 H 4.568016 4.564955 4.303042 5.521095 5.514578 38 H 3.952272 2.851349 4.887860 4.999286 4.159761 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345662 4.694984 7.053567 4.010645 5.209798 43 H 7.539523 8.249239 2.209788 8.884441 9.510188 44 H 5.392083 4.657555 8.076709 5.859164 5.171169 45 H 9.207910 9.452214 2.733507 10.575129 10.796879 46 H 7.318950 6.535630 2.657481 8.560223 7.886849 47 H 11.204505 11.073743 4.641905 12.566108 12.451269 48 H 9.732055 8.733694 4.614226 10.944513 10.048969 21 22 23 24 25 21 C 0.000000 22 C 6.787772 0.000000 23 C 4.762316 8.797953 0.000000 24 C 7.878581 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207253 8.105114 0.000000 26 C 8.906041 3.021464 11.032089 1.398743 9.206063 27 C 8.104406 3.763969 9.682236 1.398494 7.991945 28 C 9.983129 4.400941 12.126404 2.417226 10.079466 29 C 9.272639 4.943521 10.907294 2.417659 8.979636 30 C 10.153722 5.204282 12.074616 2.792577 9.980255 31 C 11.406200 6.607972 13.338707 4.219634 11.089626 32 H 4.768570 4.223063 4.824136 5.677384 5.909249 33 H 3.240417 3.776881 6.089427 4.642020 3.879259 34 H 2.643290 4.396703 5.189317 5.919740 4.126104 35 H 6.313297 4.840971 5.711882 4.818378 6.491328 36 H 5.974605 5.788529 4.304081 6.340354 6.423946 37 H 6.864769 4.694054 5.912772 5.331810 7.509858 38 H 3.744707 5.587413 5.047726 5.585471 3.223572 39 H 4.672193 7.181954 3.363874 7.314772 4.223453 40 H 4.584983 8.497375 2.156068 9.953546 5.815329 41 H 5.640020 9.352901 2.136455 9.738877 5.285547 42 H 1.077141 6.814428 4.892915 8.220881 3.142381 43 H 7.503654 1.076251 9.764923 2.938961 8.436304 44 H 3.126614 8.501058 5.733560 8.715831 1.076988 45 H 9.008592 2.724173 11.278821 2.156086 9.527856 46 H 7.515289 4.023434 8.777888 2.138731 7.299293 47 H 10.822102 5.060442 13.114494 3.397067 10.976539 48 H 9.635695 5.881502 11.055439 3.397677 9.127271 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365825 33 H 5.695698 4.976514 6.799520 6.207632 7.024785 34 H 6.917436 6.425271 8.151034 7.736729 8.517263 35 H 6.166108 4.570963 7.090870 5.751021 6.917356 36 H 7.647268 6.265162 8.686723 7.492924 8.623360 37 H 6.512487 5.468149 7.586739 6.707467 7.675701 38 H 6.887035 5.273224 7.747544 6.349505 7.517212 39 H 8.693802 6.914026 9.572509 7.983117 9.260660 40 H 11.119429 10.200995 12.348084 11.524678 12.538543 41 H 11.113134 9.380830 12.035432 10.449433 11.737698 42 H 9.182961 8.602527 10.339657 9.826381 10.637062 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819648 8.462202 10.591195 9.341121 10.375187 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341741 3.322686 0.000000 34 H 9.886206 2.565254 1.773227 0.000000 35 H 8.152840 3.051509 4.234167 4.681990 0.000000 36 H 9.892018 2.505138 4.715654 4.516773 1.771068 37 H 8.973435 2.479927 4.891428 4.823016 1.768440 38 H 8.688008 4.021712 2.538030 3.479887 3.448041 39 H 10.405975 4.269853 4.487347 4.652021 3.446326 40 H 13.891128 4.515131 6.118418 4.702041 6.468384 41 H 12.874691 5.757674 6.553065 6.206235 5.492559 42 H 11.935954 4.685968 3.633566 2.541751 6.704953 43 H 6.618127 5.157119 4.593346 5.157126 5.899027 44 H 11.396532 6.843619 4.766001 5.174035 7.100784 45 H 4.570971 6.836611 5.865815 6.895555 6.650226 46 H 4.586521 5.539874 4.524904 5.958727 3.686520 47 H 2.666467 8.938913 7.668161 8.969808 8.116817 48 H 2.667200 8.010818 6.718797 8.293303 5.949839 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789100 0.000000 39 H 3.046406 4.599158 2.390653 0.000000 40 H 4.994817 6.192372 5.970174 4.938494 0.000000 41 H 4.430765 6.196507 4.715911 2.495081 4.285203 42 H 6.209654 6.989644 4.556372 5.338344 4.225047 43 H 6.830800 5.667523 6.562440 8.233633 9.334844 44 H 7.100686 8.264438 3.741264 4.581385 6.583563 45 H 7.981696 6.759204 7.385340 9.195616 11.159092 46 H 5.409143 4.818989 4.404731 5.906542 9.444279 47 H 9.681150 8.514764 8.760334 10.623426 13.249245 48 H 7.714030 7.088296 6.465735 7.962762 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128623 0.000000 43 H 10.391718 7.460980 0.000000 44 H 5.482555 4.154861 9.288148 0.000000 45 H 11.553774 9.165546 2.252277 10.218951 0.000000 46 H 8.366607 8.073618 4.772868 7.742092 4.281010 47 H 13.082168 11.133639 4.696168 11.496031 2.449882 48 H 10.389600 10.275652 6.323409 9.379185 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947267006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549026516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000562 -0.000003394 -0.000002032 2 9 0.000000415 -0.000003694 -0.000000959 3 9 0.000000269 -0.000000289 -0.000000895 4 8 -0.000000180 0.000001411 0.000000607 5 7 -0.000000644 -0.000001992 0.000003071 6 7 0.000000281 0.000000179 -0.000001306 7 7 -0.000000942 -0.000000044 0.000003850 8 7 -0.000001148 -0.000002591 0.000005075 9 7 -0.000000301 0.000005452 0.000000847 10 6 0.000000078 -0.000000353 -0.000000095 11 6 0.000000555 -0.000000745 -0.000001961 12 6 -0.000000207 -0.000002110 0.000001297 13 6 0.000000175 -0.000000318 -0.000000259 14 6 0.000000787 0.000001064 -0.000003293 15 6 0.000000572 -0.000001026 -0.000001907 16 6 0.000000170 -0.000001996 -0.000000763 17 6 -0.000000120 0.000001349 -0.000000145 18 6 0.000000285 -0.000000559 -0.000001430 19 6 0.000000234 -0.000002030 -0.000001039 20 6 -0.000000009 0.000001378 -0.000000190 21 6 -0.000001069 -0.000002909 0.000003743 22 6 0.000000491 -0.000002519 -0.000001605 23 6 0.000000224 -0.000000300 -0.000000705 24 6 0.000000176 0.000000690 -0.000000833 25 6 -0.000001294 -0.000000681 0.000005439 26 6 0.000000224 0.000000036 -0.000000830 27 6 0.000000052 0.000002601 -0.000000376 28 6 0.000000093 0.000001287 -0.000000541 29 6 -0.000000002 0.000003822 0.000000137 30 6 -0.000000024 0.000003178 -0.000000014 31 6 -0.000000593 0.000004319 0.000000662 32 1 0.000000681 -0.000001965 -0.000002572 33 1 -0.000000347 -0.000001690 0.000001710 34 1 -0.000000117 -0.000003388 0.000000810 35 1 0.000000593 0.000002301 -0.000002724 36 1 0.000000799 0.000001340 -0.000003451 37 1 0.000001123 0.000000756 -0.000004680 38 1 -0.000000542 0.000001502 0.000001957 39 1 -0.000000152 0.000002648 0.000000341 40 1 0.000000446 -0.000003340 -0.000001340 41 1 -0.000000059 0.000002697 -0.000000004 42 1 -0.000000599 -0.000004574 0.000003070 43 1 0.000000524 -0.000003476 -0.000001581 44 1 -0.000001569 0.000000322 0.000006403 45 1 0.000000338 -0.000001445 -0.000001191 46 1 -0.000000000 0.000003096 -0.000000355 47 1 0.000000052 0.000000718 -0.000000403 48 1 -0.000000281 0.000005281 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000055 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= -1.00D-11 DEPred=-1.84D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00093 0.00219 0.00319 0.00415 0.00603 Eigenvalues --- 0.00740 0.00979 0.01379 0.01469 0.01602 Eigenvalues --- 0.01791 0.01861 0.01943 0.02117 0.02120 Eigenvalues --- 0.02180 0.02189 0.02200 0.02225 0.02230 Eigenvalues --- 0.02232 0.02246 0.02256 0.02272 0.02287 Eigenvalues --- 0.02301 0.02316 0.02324 0.02335 0.02477 Eigenvalues --- 0.02511 0.02545 0.03141 0.03519 0.03966 Eigenvalues --- 0.04616 0.04923 0.05194 0.05591 0.05675 Eigenvalues --- 0.05757 0.05990 0.06205 0.06518 0.06738 Eigenvalues --- 0.07736 0.08313 0.08506 0.09248 0.12762 Eigenvalues --- 0.15145 0.15362 0.15664 0.15977 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16027 Eigenvalues --- 0.16047 0.16069 0.16125 0.16817 0.17012 Eigenvalues --- 0.18268 0.19595 0.20271 0.21999 0.22308 Eigenvalues --- 0.22849 0.22900 0.23342 0.24042 0.24194 Eigenvalues --- 0.24555 0.24713 0.24900 0.24968 0.25078 Eigenvalues --- 0.25138 0.25542 0.25960 0.27376 0.27519 Eigenvalues --- 0.29003 0.29478 0.29601 0.30603 0.32212 Eigenvalues --- 0.32651 0.33327 0.33710 0.34903 0.34967 Eigenvalues --- 0.35011 0.35117 0.35265 0.35583 0.35891 Eigenvalues --- 0.35932 0.35947 0.35971 0.36024 0.36048 Eigenvalues --- 0.36147 0.36202 0.36463 0.36502 0.36563 Eigenvalues --- 0.37136 0.41686 0.42457 0.42930 0.43438 Eigenvalues --- 0.43837 0.44847 0.45763 0.46070 0.46644 Eigenvalues --- 0.47238 0.47401 0.47981 0.48156 0.48421 Eigenvalues --- 0.48626 0.49229 0.49540 0.50304 0.52523 Eigenvalues --- 0.53568 0.53801 0.56188 0.57078 0.61126 Eigenvalues --- 0.65632 0.66382 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.93306035D-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: 0.40016 0.59984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002485 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87185 A10 1.89721 0.00000 -0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 -0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 -0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 -0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 -0.00000 1.90214 A34 1.89830 0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 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0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 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 0.000025 0.000004 NO Predicted change in Energy=-2.010069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575579 2.602847 2 9 0 -3.555523 -0.939216 1.736258 3 9 0 -6.925952 -0.954095 -1.501491 4 8 0 -0.782203 0.310149 -1.217500 5 7 0 -2.177676 1.986194 0.806245 6 7 0 1.561677 -1.046287 0.238708 7 7 0 -1.968583 2.726232 -0.303371 8 7 0 -3.789750 3.459413 0.799834 9 7 0 8.652819 0.785361 -1.743784 10 6 0 -1.501967 -0.187015 -0.117403 11 6 0 -0.865042 -1.549568 0.272171 12 6 0 -1.372006 0.812381 1.051576 13 6 0 -2.968244 -0.396564 -0.486173 14 6 0 -0.773322 -2.476905 -0.936298 15 6 0 0.490033 -1.368814 0.889342 16 6 0 -3.929120 -0.765156 0.447850 17 6 0 -3.408107 -0.224600 -1.795766 18 6 0 2.653999 -0.937596 1.067523 19 6 0 -5.261120 -0.958826 0.142343 20 6 0 -4.735910 -0.409039 -2.155710 21 6 0 -3.272586 2.426755 1.439580 22 6 0 2.394063 -1.187708 2.387597 23 6 0 -5.639504 -0.773209 -1.175268 24 6 0 3.949914 -0.572971 0.485798 25 6 0 -2.960317 3.596861 -0.258785 26 6 0 5.119908 -0.547951 1.251938 27 6 0 4.023280 -0.240699 -0.870668 28 6 0 6.329639 -0.198261 0.684507 29 6 0 5.228548 0.109708 -1.449174 30 6 0 6.390554 0.133354 -0.673026 31 6 0 7.638649 0.493261 -1.263973 32 1 0 -1.521595 -1.989184 1.023952 33 1 0 -0.327900 1.109797 1.131733 34 1 0 -1.694884 0.379518 1.993350 35 1 0 -0.095316 -2.053733 -1.672947 36 1 0 -1.753102 -2.610039 -1.391965 37 1 0 -0.396272 -3.451814 -0.632671 38 1 0 -1.016352 1.248828 -1.307180 39 1 0 -2.679267 0.054731 -2.541709 40 1 0 -5.972491 -1.239964 0.903167 41 1 0 -5.070485 -0.274773 -3.173321 42 1 0 -3.641647 1.975376 2.345275 43 1 0 3.068413 -1.165609 3.226095 44 1 0 -3.080724 4.355184 -1.014002 45 1 0 5.090450 -0.809600 2.300156 46 1 0 3.118797 -0.260863 -1.459967 47 1 0 7.229058 -0.182725 1.282657 48 1 0 5.277289 0.366075 -2.497568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524668 4.239918 6.278902 0.000000 5 N 4.943222 3.364730 6.042936 2.975234 0.000000 6 N 2.557740 5.332903 8.664678 3.074774 4.847762 7 N 5.856286 4.484861 6.289341 2.842637 1.350046 8 N 7.009564 4.503297 5.883104 4.799254 2.183849 9 N 9.330413 12.811263 15.677453 9.461630 11.191259 10 C 3.789578 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123262 6.343114 2.384226 3.809181 12 C 3.546208 2.881776 6.362776 2.397668 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823628 14 C 3.953802 4.153034 6.363431 2.801218 4.992787 15 C 1.744155 4.155520 7.802878 2.979310 4.287150 16 C 5.207231 1.352726 3.580032 3.719242 3.281148 17 C 6.196126 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245428 9.918446 4.311112 5.653485 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348906 4.101441 2.349760 4.126653 4.588559 21 C 5.786583 3.390846 5.781621 4.212138 1.339416 22 C 1.711089 5.990289 10.101597 5.032790 5.785770 23 C 7.458877 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617701 11.062506 5.106277 6.648261 25 C 6.974692 4.991039 6.162937 4.057806 2.083522 26 C 4.695919 8.697744 12.363214 6.455182 7.737911 27 C 4.961599 8.045013 10.990567 4.849371 6.798746 28 C 6.066681 9.968531 13.455875 7.379323 8.784137 29 C 6.276377 9.402506 12.201078 6.018553 7.966196 30 C 6.750103 10.289776 13.386494 7.195565 8.890209 31 C 8.173335 11.677450 14.638267 8.422971 10.142726 32 H 2.790244 2.397222 6.054448 3.295108 4.035030 33 H 3.243298 3.870588 7.397825 2.522841 2.072603 34 H 3.182723 2.295024 6.430904 3.338766 2.055168 35 H 4.383066 4.983759 6.920707 2.503434 5.177222 36 H 4.821985 3.978209 5.432543 3.082301 5.112509 37 H 3.909387 4.680367 7.044869 3.826661 5.900493 38 H 5.133765 4.527410 6.309834 0.971590 2.521695 39 H 6.389511 4.478477 4.487105 2.327578 3.897556 40 H 6.933894 2.574146 2.602535 5.817144 4.981778 41 H 8.296692 5.180788 2.588291 4.749393 5.414542 42 H 5.646890 2.978786 5.845175 4.862383 2.124133 43 H 2.443595 6.793187 11.058126 6.062231 6.581109 44 H 7.928729 5.984985 6.573574 4.656922 3.121043 45 H 4.426278 8.665312 12.604258 6.936555 7.929306 46 H 4.887392 7.431188 10.068728 3.950019 6.183657 47 H 6.765478 10.820592 14.446827 8.406784 9.665290 48 H 7.096328 9.881682 12.314793 6.193476 8.313632 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892931 12.978369 0.000000 10 C 3.201731 2.956235 4.401331 10.330068 0.000000 11 C 2.478584 4.453260 5.824280 10.005281 1.553703 12 C 3.566776 2.419630 3.593833 10.407299 1.543436 13 C 4.633333 3.283991 4.146956 11.748517 1.526391 14 C 2.979854 5.376047 6.881342 10.007324 2.538722 15 C 1.294515 4.923084 6.452622 8.843353 2.525520 16 C 5.501966 4.074044 4.241498 12.865168 2.558287 17 C 5.432588 3.606506 4.522692 12.103250 2.540017 18 C 1.375469 6.055679 7.805590 6.845281 4.386283 19 C 6.824038 4.961765 4.702983 14.149111 3.846347 20 C 6.767490 4.573749 4.959373 13.448209 3.829148 21 C 6.072414 2.197268 1.320271 12.451637 3.520097 22 C 2.308807 6.449257 7.896598 7.754569 4.738720 23 C 7.343767 5.146062 5.023715 14.388289 4.310674 24 C 2.447194 6.821740 8.732762 5.378979 5.498711 25 C 6.500365 1.320424 1.351861 12.040543 4.057647 26 C 3.733092 7.961530 9.779845 4.820117 6.771602 27 C 2.817654 6.710211 8.804819 4.821593 5.576616 28 C 4.863264 8.853759 10.760758 3.501610 7.872562 29 C 4.198954 7.743240 9.879690 3.502704 6.867423 30 C 5.053797 8.759842 10.810669 2.586403 7.918538 31 C 6.446537 9.909986 11.986061 1.159346 9.237329 32 H 3.318468 4.919017 5.906095 10.903081 2.133281 33 H 3.002781 2.713711 4.197053 9.435421 2.149534 34 H 3.964451 3.294982 3.911355 11.009352 2.193959 35 H 2.723050 5.313467 7.082250 9.197572 2.807671 36 H 4.011505 5.450436 6.766843 10.951516 2.749294 37 H 3.221712 6.383483 7.831528 10.053570 3.485251 38 H 3.782005 2.024129 4.125279 9.690113 1.926925 39 H 5.189275 3.556986 4.898055 11.383615 2.705871 40 H 7.565891 5.763482 5.182584 15.000266 4.704875 41 H 7.498184 5.183092 5.600927 13.838228 4.699006 42 H 6.375159 3.221530 2.147717 13.011166 3.913943 43 H 3.347980 7.278385 8.620439 7.726032 5.746739 44 H 7.231670 2.096506 2.143625 12.286263 4.891619 45 H 4.093632 8.313267 9.966614 5.620304 7.049267 46 H 2.434545 6.011812 8.165487 5.639196 4.812421 47 H 5.827072 9.776201 11.615180 3.481900 8.842567 48 H 4.825738 7.930164 10.131772 3.483991 7.206206 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481309 0.000000 16 C 3.167766 3.064628 1.389799 3.847729 4.481990 17 C 3.535405 3.650808 1.392152 3.571226 4.869757 18 C 3.659336 4.389919 5.858012 4.258086 2.213695 19 C 4.437492 4.369106 2.443041 4.858844 5.813936 20 C 4.709462 4.805663 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431076 5.994748 5.372747 22 C 3.902273 4.468622 6.135047 4.768924 2.429588 23 C 5.049090 5.067985 2.784303 5.161339 6.495274 24 C 4.917640 5.528303 6.988330 5.287370 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146772 6.635932 8.274186 6.575667 4.716040 27 C 5.187958 5.823496 7.003823 5.292666 4.105376 28 C 7.332086 7.776340 9.373390 7.633562 5.959291 29 C 6.545844 7.093293 8.268681 6.555612 5.487095 30 C 7.507949 7.980768 9.375651 7.629146 6.285988 31 C 8.879507 9.308893 10.672532 8.926954 7.694595 32 H 1.090641 2.805692 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164083 2.621313 34 H 2.715229 1.085616 2.893404 4.194195 3.008216 35 H 2.151777 4.155427 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752027 3.734429 39 H 3.712562 3.898033 2.124242 3.552345 4.882935 40 H 5.155584 5.039704 3.415712 5.651993 6.463823 41 H 5.584109 5.719301 3.413945 5.321586 6.972913 42 H 4.942927 2.859630 3.754553 6.230475 5.511273 43 H 4.934082 5.325251 7.128366 5.814116 3.485650 44 H 6.436582 4.442722 4.782298 7.211629 7.009792 45 H 6.334679 6.778872 8.536790 6.902055 4.844270 46 H 4.531229 5.256140 6.165936 4.509286 3.695566 47 H 8.270659 8.661520 10.351785 8.615399 6.853901 48 H 7.004954 7.550413 8.521511 6.865128 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614468 6.742101 0.000000 19 C 1.380241 2.780110 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185155 6.825078 4.135124 4.807198 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357963 2.380152 8.592981 1.383375 1.382161 24 C 7.881469 7.711509 1.466544 9.225507 9.080087 25 C 4.523838 4.143235 7.337638 5.119461 4.774756 26 C 9.087279 9.062014 2.503305 10.448241 10.429214 27 C 8.078008 7.488764 2.473293 9.367069 8.854551 28 C 10.277135 10.048689 3.768772 11.628331 11.426181 29 C 9.392922 8.650070 3.749522 10.663387 10.002935 30 C 10.419182 9.869267 4.258907 11.731120 11.237915 31 C 11.761260 11.082822 5.685944 13.057193 12.439415 32 H 2.761578 3.824068 4.306196 3.977803 4.789460 33 H 4.117272 4.454048 3.617687 5.440105 5.704795 34 H 2.947993 4.202083 4.637319 4.235024 5.204264 35 H 4.566866 3.786211 4.039142 5.583872 4.947039 36 H 3.394638 2.931282 5.316830 4.169748 3.784819 37 H 4.568005 4.564959 4.303035 5.521085 5.514580 38 H 3.952276 2.851351 4.887857 4.999290 4.159764 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633352 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345651 4.694961 7.053595 4.010628 5.209771 43 H 7.539528 8.249237 2.209788 8.884447 9.510188 44 H 5.392094 4.657549 8.076714 5.859178 5.171166 45 H 9.207913 9.452210 2.733507 10.575132 10.796876 46 H 7.318963 6.535637 2.657482 8.560231 7.886852 47 H 11.204511 11.073741 4.641905 12.566113 12.451267 48 H 9.732068 8.733701 4.614226 10.944521 10.048971 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762301 8.797955 0.000000 24 C 7.878614 2.532867 9.734279 0.000000 25 C 2.085930 7.652766 5.207255 8.105134 0.000000 26 C 8.906067 3.021463 11.032090 1.398743 9.206073 27 C 8.104456 3.763969 9.682239 1.398494 7.991989 28 C 9.983164 4.400941 12.126405 2.417226 10.079485 29 C 9.272696 4.943522 10.907297 2.417659 8.979687 30 C 10.153771 5.204282 12.074618 2.792578 9.980294 31 C 11.406254 6.607972 13.338709 4.219634 11.089671 32 H 4.768567 4.223064 4.824141 5.677383 5.909250 33 H 3.240420 3.776878 6.089425 4.642051 3.879258 34 H 2.643291 4.396716 5.189312 5.919771 4.126104 35 H 6.313291 4.840974 5.711869 4.818374 6.491325 36 H 5.974594 5.788531 4.304071 6.340349 6.423945 37 H 6.864764 4.694056 5.912768 5.331796 7.509857 38 H 3.744702 5.587399 5.047729 5.585475 3.223568 39 H 4.672172 7.181949 3.363874 7.314770 4.223437 40 H 4.584982 8.497382 2.156068 9.953552 5.815342 41 H 5.639996 9.352900 2.136455 9.738875 5.285535 42 H 1.077141 6.814447 4.892891 8.220920 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436296 44 H 3.126614 8.501048 5.733567 8.715847 1.076988 45 H 9.008605 2.724172 11.278822 2.156087 9.527850 46 H 7.515347 4.023435 8.777892 2.138731 7.299349 47 H 10.822132 5.060441 13.114494 3.397067 10.976551 48 H 9.635761 5.881503 11.055443 3.397677 9.127337 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695717 4.976567 6.799548 6.207687 7.024829 34 H 6.917461 6.425314 8.151065 7.736775 8.517303 35 H 6.166108 4.570949 7.090868 5.751007 6.917347 36 H 7.647267 6.265150 8.686719 7.492912 8.623352 37 H 6.512481 5.468121 7.586728 6.707438 7.675680 38 H 6.887030 5.273246 7.747546 6.349531 7.517226 39 H 8.693798 6.914029 9.572505 7.983120 9.260659 40 H 11.119435 10.201003 12.348091 11.524687 12.538551 41 H 11.113130 9.380828 12.035427 10.449431 11.737694 42 H 9.182995 8.602580 10.339699 9.826440 10.637116 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819652 8.462243 10.591209 9.341170 10.375221 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341788 3.322680 0.000000 34 H 9.886249 2.565250 1.773227 0.000000 35 H 8.152831 3.051509 4.234176 4.681994 0.000000 36 H 9.892008 2.505137 4.715657 4.516768 1.771068 37 H 8.973411 2.479928 4.891431 4.823016 1.768440 38 H 8.688026 4.021712 2.538029 3.479886 3.448044 39 H 10.405975 4.269863 4.487345 4.652017 3.446327 40 H 13.891137 4.515129 6.118417 4.702037 6.468367 41 H 12.874687 5.757684 6.553063 6.206229 5.492552 42 H 11.936013 4.685963 3.633570 2.541752 6.704945 43 H 6.618128 5.157120 4.593340 5.157138 5.899031 44 H 11.396573 6.843621 4.766000 5.174036 7.100781 45 H 4.570971 6.836612 5.865818 6.895570 6.650232 46 H 4.586521 5.539873 4.524968 5.958776 3.686498 47 H 2.666467 8.938912 7.668182 8.969835 8.116817 48 H 2.667200 8.010816 6.718861 8.293354 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789103 0.000000 39 H 3.046423 4.599169 2.390652 0.000000 40 H 4.994795 6.192358 5.970179 4.938495 0.000000 41 H 4.430771 6.196513 4.715913 2.495081 4.285203 42 H 6.209637 6.989636 4.556366 5.338321 4.225035 43 H 6.830802 5.667527 6.562423 8.233628 9.334853 44 H 7.100688 8.264437 3.741261 4.581371 6.583581 45 H 7.981700 6.759208 7.385326 9.195610 11.159098 46 H 5.409126 4.818952 4.404767 5.906549 9.444287 47 H 9.681149 8.514757 8.760331 10.623421 13.249252 48 H 7.714014 7.088259 6.465771 7.962768 11.861784 41 42 43 44 45 41 H 0.000000 42 H 6.128593 0.000000 43 H 10.391717 7.461001 0.000000 44 H 5.482546 4.154860 9.288136 0.000000 45 H 11.553770 9.165569 2.252274 10.218940 0.000000 46 H 8.366608 8.073675 4.772870 7.742147 4.281011 47 H 13.082163 11.133678 4.696167 11.496037 2.449882 48 H 10.389599 10.275719 6.323410 9.379251 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941898358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543657809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2498 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000649 -0.000003440 -0.000002150 2 9 0.000000245 -0.000003651 -0.000001020 3 9 0.000000272 -0.000000289 -0.000000880 4 8 -0.000000250 0.000001420 0.000000682 5 7 -0.000000527 -0.000001710 0.000003016 6 7 0.000000351 0.000000268 -0.000001454 7 7 -0.000001030 -0.000000480 0.000004105 8 7 -0.000001033 -0.000002164 0.000005368 9 7 -0.000000355 0.000005444 0.000000876 10 6 0.000000020 -0.000000332 -0.000000091 11 6 0.000000490 -0.000000623 -0.000002001 12 6 -0.000000268 -0.000001752 0.000001398 13 6 0.000000020 -0.000000340 -0.000000329 14 6 0.000000801 0.000001002 -0.000003314 15 6 0.000000432 -0.000001139 -0.000001736 16 6 0.000000232 -0.000002031 -0.000000758 17 6 -0.000000001 0.000001337 0.000000041 18 6 0.000000330 -0.000000669 -0.000001203 19 6 0.000000416 -0.000002005 -0.000000893 20 6 0.000000034 0.000001376 -0.000000232 21 6 -0.000000900 -0.000003450 0.000003520 22 6 0.000000474 -0.000002490 -0.000001608 23 6 0.000000077 -0.000000303 -0.000000807 24 6 0.000000216 0.000000687 -0.000000801 25 6 -0.000001424 -0.000000756 0.000005195 26 6 0.000000237 0.000000011 -0.000000829 27 6 0.000000010 0.000002621 -0.000000435 28 6 0.000000045 0.000001217 -0.000000418 29 6 -0.000000111 0.000003844 0.000000107 30 6 -0.000000044 0.000003165 0.000000042 31 6 -0.000000352 0.000004398 0.000000543 32 1 0.000000723 -0.000001962 -0.000002601 33 1 -0.000000405 -0.000001698 0.000001714 34 1 -0.000000030 -0.000003413 0.000000699 35 1 0.000000622 0.000002324 -0.000002748 36 1 0.000000833 0.000001355 -0.000003418 37 1 0.000001139 0.000000747 -0.000004687 38 1 -0.000000496 0.000001447 0.000001937 39 1 -0.000000157 0.000002624 0.000000334 40 1 0.000000404 -0.000003334 -0.000001349 41 1 -0.000000084 0.000002687 -0.000000032 42 1 -0.000000635 -0.000004557 0.000003057 43 1 0.000000491 -0.000003448 -0.000001653 44 1 -0.000001574 0.000000379 0.000006368 45 1 0.000000334 -0.000001474 -0.000001222 46 1 -0.000000026 0.000003132 -0.000000346 47 1 0.000000079 0.000000689 -0.000000427 48 1 -0.000000275 0.000005337 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001938 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 0.000000047 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= -1.36D-11 DEPred=-2.01D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00110 0.00259 0.00314 0.00347 0.00627 Eigenvalues --- 0.00723 0.00978 0.01380 0.01471 0.01598 Eigenvalues --- 0.01783 0.01863 0.01942 0.02117 0.02120 Eigenvalues --- 0.02180 0.02188 0.02202 0.02223 0.02231 Eigenvalues --- 0.02231 0.02243 0.02256 0.02270 0.02287 Eigenvalues --- 0.02300 0.02316 0.02323 0.02333 0.02469 Eigenvalues --- 0.02515 0.02546 0.03097 0.03528 0.03960 Eigenvalues --- 0.04675 0.04919 0.05191 0.05589 0.05674 Eigenvalues --- 0.05758 0.05965 0.06108 0.06342 0.06594 Eigenvalues --- 0.07721 0.08294 0.08587 0.09226 0.12681 Eigenvalues --- 0.15066 0.15316 0.15639 0.15977 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16028 Eigenvalues --- 0.16045 0.16068 0.16110 0.16810 0.17021 Eigenvalues --- 0.18178 0.19334 0.20243 0.22006 0.22276 Eigenvalues --- 0.22828 0.22862 0.23320 0.24024 0.24177 Eigenvalues --- 0.24515 0.24721 0.24884 0.24969 0.25074 Eigenvalues --- 0.25137 0.25551 0.25968 0.27357 0.27432 Eigenvalues --- 0.28850 0.29409 0.29519 0.30285 0.32198 Eigenvalues --- 0.32564 0.33236 0.33614 0.34898 0.34967 Eigenvalues --- 0.35010 0.35120 0.35266 0.35565 0.35887 Eigenvalues --- 0.35930 0.35945 0.35978 0.36021 0.36050 Eigenvalues --- 0.36148 0.36211 0.36463 0.36500 0.36517 Eigenvalues --- 0.37255 0.41630 0.42463 0.42924 0.43502 Eigenvalues --- 0.43808 0.44756 0.45619 0.45921 0.46529 Eigenvalues --- 0.47194 0.47360 0.47837 0.48133 0.48386 Eigenvalues --- 0.48682 0.49220 0.49508 0.50380 0.52401 Eigenvalues --- 0.53620 0.53819 0.56074 0.56958 0.60661 Eigenvalues --- 0.65661 0.66378 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.18211082D-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: 0.69643 0.30357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001384 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.031327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575601 2.602842 2 9 0 -3.555522 -0.939199 1.736264 3 9 0 -6.925959 -0.954085 -1.501478 4 8 0 -0.782205 0.310136 -1.217511 5 7 0 -2.177663 1.986193 0.806236 6 7 0 1.561674 -1.046290 0.238707 7 7 0 -1.968578 2.726223 -0.303386 8 7 0 -3.789727 3.459422 0.799837 9 7 0 8.652811 0.785392 -1.743771 10 6 0 -1.501966 -0.187022 -0.117409 11 6 0 -0.865045 -1.549576 0.272167 12 6 0 -1.371994 0.812379 1.051565 13 6 0 -2.968246 -0.396566 -0.486173 14 6 0 -0.773325 -2.476914 -0.936302 15 6 0 0.490030 -1.368825 0.889338 16 6 0 -3.929121 -0.765147 0.447855 17 6 0 -3.408111 -0.224610 -1.795766 18 6 0 2.653995 -0.937604 1.067523 19 6 0 -5.261122 -0.958811 0.142353 20 6 0 -4.735915 -0.409045 -2.155706 21 6 0 -3.272564 2.426763 1.439580 22 6 0 2.394060 -1.187726 2.387595 23 6 0 -5.639509 -0.773203 -1.175259 24 6 0 3.949910 -0.572972 0.485800 25 6 0 -2.960306 3.596859 -0.258794 26 6 0 5.119903 -0.547953 1.251941 27 6 0 4.023275 -0.240690 -0.870663 28 6 0 6.329633 -0.198256 0.684512 29 6 0 5.228542 0.109725 -1.449167 30 6 0 6.390547 0.133369 -0.673018 31 6 0 7.638641 0.493285 -1.263962 32 1 0 -1.521600 -1.989189 1.023948 33 1 0 -0.327888 1.109791 1.131715 34 1 0 -1.694867 0.379519 1.993344 35 1 0 -0.095317 -2.053745 -1.672950 36 1 0 -1.753105 -2.610045 -1.391969 37 1 0 -0.396279 -3.451824 -0.632673 38 1 0 -1.016352 1.248816 -1.307194 39 1 0 -2.679271 0.054712 -2.541713 40 1 0 -5.972494 -1.239940 0.903180 41 1 0 -5.070492 -0.274785 -3.173317 42 1 0 -3.641618 1.975389 2.345281 43 1 0 3.068410 -1.165630 3.226093 44 1 0 -3.080716 4.355180 -1.014012 45 1 0 5.090446 -0.809610 2.300157 46 1 0 3.118792 -0.260853 -1.459963 47 1 0 7.229052 -0.182721 1.282662 48 1 0 5.277282 0.366099 -2.497559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524677 4.239919 6.278901 0.000000 5 N 4.943230 3.364723 6.042937 2.975235 0.000000 6 N 2.557740 5.332901 8.664678 3.074774 4.847750 7 N 5.856299 4.484850 6.289334 2.842637 1.350046 8 N 7.009569 4.503289 5.883115 4.799259 2.183849 9 N 9.330413 12.811254 15.677453 9.461625 11.191229 10 C 3.789583 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123269 6.343115 2.384226 3.809181 12 C 3.546216 2.881775 6.362778 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153046 6.363437 2.801215 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287148 16 C 5.207230 1.352726 3.580032 3.719242 3.281145 17 C 6.196126 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245424 9.918445 4.311114 5.653475 19 C 6.516562 2.334526 2.339633 4.849758 4.315265 20 C 7.348905 4.101441 2.349760 4.126652 4.588564 21 C 5.786586 3.390838 5.781630 4.212141 1.339416 22 C 1.711089 5.990286 10.101595 5.032797 5.785768 23 C 7.458875 3.584344 1.339436 4.976827 4.850254 24 C 3.972557 7.617696 11.062506 5.106277 6.648244 25 C 6.974702 4.991028 6.162934 4.057809 2.083522 26 C 4.695919 8.697738 12.363213 6.455183 7.737895 27 C 4.961598 8.045007 10.990568 4.849366 6.798722 28 C 6.066681 9.968524 13.455874 7.379322 8.784117 29 C 6.276376 9.402499 12.201079 6.018547 7.966169 30 C 6.750103 10.289768 13.386494 7.195561 8.890184 31 C 8.173335 11.677442 14.638267 8.422966 10.142698 32 H 2.790243 2.397230 6.054445 3.295108 4.035031 33 H 3.243313 3.870589 7.397826 2.522839 2.072603 34 H 3.182724 2.295026 6.430909 3.338766 2.055169 35 H 4.383062 4.983770 6.920716 2.503432 5.177221 36 H 4.821982 3.978225 5.432551 3.082294 5.112510 37 H 3.909380 4.680381 7.044873 3.826659 5.900493 38 H 5.133777 4.527408 6.309831 0.971590 2.521697 39 H 6.389511 4.478478 4.487105 2.327577 3.897563 40 H 6.933892 2.574146 2.602535 5.817144 4.981774 41 H 8.296690 5.180788 2.588291 4.749391 5.414548 42 H 5.646888 2.978781 5.845192 4.862386 2.124133 43 H 2.443595 6.793183 11.058123 6.062239 6.581108 44 H 7.928740 5.984973 6.573569 4.656924 3.121043 45 H 4.426278 8.665306 12.604257 6.936559 7.929295 46 H 4.887392 7.431183 10.068729 3.950011 6.183632 47 H 6.765478 10.820585 14.446826 8.406784 9.665271 48 H 7.096328 9.881674 12.314794 6.193468 8.313602 6 7 8 9 10 6 N 0.000000 7 N 5.195037 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587457 10.892907 12.978333 0.000000 10 C 3.201726 2.956233 4.401334 10.330060 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566763 2.419630 3.593833 10.407274 1.543436 13 C 4.633332 3.283985 4.146962 11.748512 1.526391 14 C 2.979858 5.376044 6.881347 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501965 4.074035 4.241497 12.865162 2.558287 17 C 5.432587 3.606504 4.522707 12.103249 2.540016 18 C 1.375469 6.055676 7.805578 6.845281 4.386280 19 C 6.824037 4.961755 4.702985 14.149107 3.846348 20 C 6.767490 4.573746 4.959389 13.448210 3.829148 21 C 6.072400 2.197268 1.320271 12.451601 3.520099 22 C 2.308807 6.449263 7.896593 7.754569 4.738721 23 C 7.343767 5.146055 5.023725 14.388288 4.310675 24 C 2.447194 6.821730 8.732743 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040514 4.057647 26 C 3.733092 7.961522 9.779824 4.820117 6.771598 27 C 2.817654 6.710192 8.804794 4.821593 5.576608 28 C 4.863264 8.853747 10.760732 3.501610 7.872557 29 C 4.198954 7.743217 9.879659 3.502704 6.867414 30 C 5.053796 8.759823 10.810639 2.586403 7.918530 31 C 6.446537 9.909964 11.986027 1.159346 9.237321 32 H 3.318469 4.919016 5.906097 10.903081 2.133281 33 H 3.002764 2.713712 4.197051 9.435390 2.149534 34 H 3.964435 3.294982 3.911355 11.009323 2.193959 35 H 2.723053 5.313464 7.082255 9.197579 2.807672 36 H 4.011508 5.450431 6.766851 10.951522 2.749293 37 H 3.221720 6.383481 7.831532 10.053585 3.485251 38 H 3.782002 2.024129 4.125284 9.690102 1.926924 39 H 5.189273 3.556988 4.898073 11.383615 2.705870 40 H 7.565891 5.763471 5.182581 15.000261 4.704876 41 H 7.498184 5.183090 5.600947 13.838230 4.699006 42 H 6.375143 3.221530 2.147717 13.011126 3.913946 43 H 3.347980 7.278393 8.620433 7.726032 5.746740 44 H 7.231665 2.096506 2.143625 12.286236 4.891620 45 H 4.093632 8.313265 9.966598 5.620304 7.049265 46 H 2.434545 6.011790 8.165462 5.639197 4.812412 47 H 5.827073 9.776191 11.615155 3.481900 8.842562 48 H 4.825738 7.930137 10.131738 3.483991 7.206196 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846686 2.481308 0.000000 16 C 3.167769 3.064629 1.389799 3.847738 4.481990 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858010 4.258088 2.213695 19 C 4.437494 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805666 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431081 5.994752 5.372743 22 C 3.902273 4.468619 6.135046 4.768923 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495274 24 C 4.917640 5.528286 6.988328 5.287374 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635916 8.274183 6.575670 4.716040 27 C 5.187958 5.823474 7.003820 5.292672 4.105376 28 C 7.332086 7.776321 9.373387 7.633567 5.959291 29 C 6.545844 7.093269 8.268677 6.555619 5.487095 30 C 7.507949 7.980745 9.375646 7.629152 6.285988 31 C 8.879507 9.308869 10.672527 8.926960 7.694595 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734432 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155588 5.039705 3.415712 5.652004 6.463824 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754561 6.230481 5.511266 43 H 4.934081 5.325249 7.128365 5.814115 3.485650 44 H 6.436583 4.442722 4.782295 7.211629 7.009793 45 H 6.334679 6.778862 8.536788 6.902056 4.844270 46 H 4.531229 5.256116 6.165931 4.509293 3.695565 47 H 8.270659 8.661503 10.351782 8.615403 6.853901 48 H 7.004953 7.550386 8.521506 6.865137 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185166 6.825063 4.135127 4.807211 22 C 6.627502 7.217568 1.368473 7.980935 8.490257 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711509 1.466544 9.225505 9.080087 25 C 4.523831 4.143240 7.337632 5.119454 4.774760 26 C 9.087275 9.062014 2.503306 10.448238 10.429214 27 C 8.078004 7.488763 2.473293 9.367066 8.854552 28 C 10.277131 10.048688 3.768772 11.628327 11.426182 29 C 9.392917 8.650069 3.749522 10.663384 10.002936 30 C 10.419177 9.869266 4.258907 11.731116 11.237915 31 C 11.761254 11.082821 5.685944 13.057189 12.439415 32 H 2.761580 3.824062 4.306196 3.977803 4.789455 33 H 4.117273 4.454049 3.617675 5.440106 5.704796 34 H 2.947997 4.202087 4.637301 4.235029 5.204269 35 H 4.566876 3.786214 4.039143 5.583883 4.947044 36 H 3.394650 2.931279 5.316831 4.169760 3.784818 37 H 4.568014 4.564956 4.303039 5.521094 5.514578 38 H 3.952273 2.851350 4.887859 4.999287 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345657 4.694976 7.053576 4.010638 5.209788 43 H 7.539525 8.249238 2.209788 8.884444 9.510188 44 H 5.392086 4.657553 8.076711 5.859168 5.171168 45 H 9.207909 9.452211 2.733507 10.575129 10.796876 46 H 7.318959 6.535636 2.657482 8.560229 7.886853 47 H 11.204506 11.073740 4.641905 12.566109 12.451267 48 H 9.732063 8.733699 4.614226 10.944519 10.048972 21 22 23 24 25 21 C 0.000000 22 C 6.787774 0.000000 23 C 4.762310 8.797954 0.000000 24 C 7.878593 2.532867 9.734278 0.000000 25 C 2.085930 7.652768 5.207253 8.105121 0.000000 26 C 8.906045 3.021463 11.032089 1.398743 9.206061 27 C 8.104430 3.763969 9.682239 1.398494 7.991969 28 C 9.983137 4.400941 12.126404 2.417226 10.079469 29 C 9.272665 4.943522 10.907297 2.417659 8.979662 30 C 10.153740 5.204282 12.074617 2.792577 9.980271 31 C 11.406220 6.607972 13.338708 4.219634 11.089644 32 H 4.768569 4.223064 4.824138 5.677384 5.909250 33 H 3.240418 3.776879 6.089427 4.642030 3.879259 34 H 2.643291 4.396705 5.189317 5.919749 4.126104 35 H 6.313294 4.840972 5.711878 4.818376 6.491327 36 H 5.974601 5.788530 4.304078 6.340352 6.423946 37 H 6.864767 4.694055 5.912772 5.331804 7.509857 38 H 3.744705 5.587407 5.047727 5.585472 3.223571 39 H 4.672186 7.181951 3.363874 7.314770 4.223448 40 H 4.584982 8.497378 2.156068 9.953549 5.815332 41 H 5.640011 9.352900 2.136454 9.738876 5.285543 42 H 1.077141 6.814433 4.892906 8.220894 3.142381 43 H 7.503657 1.076251 9.764925 2.938961 8.436300 44 H 3.126614 8.501053 5.733562 8.715837 1.076988 45 H 9.008587 2.724173 11.278820 2.156087 9.527844 46 H 7.515321 4.023435 8.777893 2.138731 7.299327 47 H 10.822105 5.060441 13.114493 3.397067 10.976536 48 H 9.635729 5.881503 11.055443 3.397676 9.127307 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060057 7.489068 8.365824 33 H 5.695700 4.976538 6.799526 6.207656 7.024801 34 H 6.917440 6.425289 8.151041 7.736748 8.517277 35 H 6.166110 4.570955 7.090871 5.751013 6.917353 36 H 7.647269 6.265155 8.686723 7.492918 8.623357 37 H 6.512489 5.468134 7.586737 6.707452 7.675692 38 H 6.887030 5.273237 7.747542 6.349519 7.517218 39 H 8.693799 6.914029 9.572506 7.983119 9.260660 40 H 11.119431 10.201000 12.348087 11.524684 12.538547 41 H 11.113131 9.380830 12.035429 10.449433 11.737696 42 H 9.182968 8.602551 10.339668 9.826407 10.637082 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819644 8.462225 10.591196 9.341147 10.375201 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341758 3.322685 0.000000 34 H 9.886221 2.565254 1.773227 0.000000 35 H 8.152836 3.051509 4.234169 4.681991 0.000000 36 H 9.892014 2.505137 4.715655 4.516772 1.771068 37 H 8.973425 2.479928 4.891429 4.823016 1.768440 38 H 8.688015 4.021712 2.538028 3.479887 3.448041 39 H 10.405975 4.269856 4.487346 4.652020 3.446325 40 H 13.891132 4.515132 6.118418 4.702041 6.468379 41 H 12.874690 5.757678 6.553064 6.206234 5.492556 42 H 11.935976 4.685966 3.633567 2.541751 6.704949 43 H 6.618127 5.157119 4.593343 5.157128 5.899029 44 H 11.396549 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836612 5.865808 6.895552 6.650232 46 H 4.586521 5.539873 4.524937 5.958751 3.686505 47 H 2.666466 8.938913 7.668162 8.969812 8.116820 48 H 2.667199 8.010817 6.718827 8.293326 5.949828 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390653 0.000000 40 H 4.994811 6.192370 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715912 2.495081 4.285202 42 H 6.209648 6.989641 4.556370 5.338336 4.225042 43 H 6.830801 5.667524 6.562433 8.233630 9.334848 44 H 7.100687 8.264438 3.741263 4.581381 6.583568 45 H 7.981701 6.759212 7.385329 9.195611 11.159093 46 H 5.409132 4.818966 4.404753 5.906547 9.444286 47 H 9.681152 8.514766 8.760328 10.623422 13.249247 48 H 7.714020 7.088275 6.465755 7.962767 11.861781 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391717 7.460986 0.000000 44 H 5.482552 4.154861 9.288143 0.000000 45 H 11.553771 9.165544 2.252275 10.218936 0.000000 46 H 8.366609 8.073648 4.772869 7.742127 4.281011 47 H 13.082164 11.133646 4.696167 11.496025 2.449882 48 H 10.389601 10.275685 6.323410 9.379222 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944992289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546751778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2405 757. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003345 -0.000002071 2 9 0.000000428 -0.000003679 -0.000001054 3 9 0.000000236 -0.000000298 -0.000000902 4 8 -0.000000160 0.000001441 0.000000605 5 7 -0.000000752 -0.000001992 0.000002940 6 7 0.000000363 0.000000172 -0.000001376 7 7 -0.000000928 -0.000000195 0.000004090 8 7 -0.000001378 -0.000002614 0.000005002 9 7 -0.000000415 0.000005414 0.000000888 10 6 0.000000049 -0.000000336 -0.000000094 11 6 0.000000512 -0.000000703 -0.000001989 12 6 -0.000000301 -0.000001988 0.000001297 13 6 0.000000080 -0.000000360 -0.000000237 14 6 0.000000773 0.000001040 -0.000003307 15 6 0.000000492 -0.000001074 -0.000001800 16 6 0.000000247 -0.000001983 -0.000000756 17 6 -0.000000044 0.000001336 -0.000000052 18 6 0.000000317 -0.000000534 -0.000001316 19 6 0.000000320 -0.000002031 -0.000000982 20 6 0.000000004 0.000001388 -0.000000231 21 6 -0.000000704 -0.000002967 0.000003809 22 6 0.000000495 -0.000002551 -0.000001648 23 6 0.000000175 -0.000000309 -0.000000712 24 6 0.000000179 0.000000683 -0.000000813 25 6 -0.000001209 -0.000000580 0.000005413 26 6 0.000000154 0.000000002 -0.000000832 27 6 -0.000000016 0.000002602 -0.000000338 28 6 0.000000055 0.000001191 -0.000000267 29 6 -0.000000260 0.000003830 0.000000005 30 6 -0.000000173 0.000003130 0.000000077 31 6 -0.000000032 0.000004486 0.000000416 32 1 0.000000668 -0.000001961 -0.000002570 33 1 -0.000000369 -0.000001709 0.000001721 34 1 -0.000000112 -0.000003394 0.000000777 35 1 0.000000601 0.000002307 -0.000002728 36 1 0.000000805 0.000001341 -0.000003447 37 1 0.000001129 0.000000752 -0.000004676 38 1 -0.000000538 0.000001474 0.000001940 39 1 -0.000000168 0.000002647 0.000000338 40 1 0.000000433 -0.000003344 -0.000001345 41 1 -0.000000071 0.000002701 -0.000000029 42 1 -0.000000619 -0.000004553 0.000003061 43 1 0.000000507 -0.000003472 -0.000001615 44 1 -0.000001586 0.000000342 0.000006380 45 1 0.000000349 -0.000001465 -0.000001217 46 1 0.000000013 0.000003131 -0.000000350 47 1 0.000000112 0.000000697 -0.000000412 48 1 -0.000000255 0.000005332 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001937 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 0.000000040 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= 1.09D-11 DEPred=-8.03D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00120 0.00202 0.00309 0.00341 0.00598 Eigenvalues --- 0.00741 0.00982 0.01387 0.01470 0.01603 Eigenvalues --- 0.01803 0.01862 0.01938 0.02117 0.02120 Eigenvalues --- 0.02180 0.02187 0.02204 0.02226 0.02230 Eigenvalues --- 0.02231 0.02246 0.02256 0.02270 0.02286 Eigenvalues --- 0.02300 0.02317 0.02323 0.02333 0.02474 Eigenvalues --- 0.02514 0.02547 0.03136 0.03606 0.03962 Eigenvalues --- 0.04683 0.04922 0.05205 0.05592 0.05675 Eigenvalues --- 0.05759 0.05985 0.06206 0.06534 0.06762 Eigenvalues --- 0.07737 0.08285 0.08495 0.09237 0.12793 Eigenvalues --- 0.15109 0.15343 0.15660 0.15979 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16029 Eigenvalues --- 0.16049 0.16072 0.16115 0.16856 0.17028 Eigenvalues --- 0.18285 0.19378 0.20201 0.21999 0.22298 Eigenvalues --- 0.22844 0.22926 0.23345 0.24049 0.24178 Eigenvalues --- 0.24561 0.24720 0.24897 0.24966 0.25078 Eigenvalues --- 0.25113 0.25552 0.25966 0.27410 0.27510 Eigenvalues --- 0.29042 0.29412 0.29583 0.30560 0.32260 Eigenvalues --- 0.32708 0.33280 0.33648 0.34891 0.34967 Eigenvalues --- 0.35010 0.35122 0.35276 0.35584 0.35897 Eigenvalues --- 0.35934 0.35952 0.35974 0.36021 0.36051 Eigenvalues --- 0.36150 0.36210 0.36467 0.36500 0.36556 Eigenvalues --- 0.37099 0.41586 0.42472 0.42926 0.43457 Eigenvalues --- 0.43745 0.44892 0.45692 0.45934 0.46693 Eigenvalues --- 0.47206 0.47378 0.47901 0.48136 0.48402 Eigenvalues --- 0.48723 0.49189 0.49596 0.50299 0.52534 Eigenvalues --- 0.53627 0.53824 0.56123 0.57061 0.61108 Eigenvalues --- 0.65623 0.66350 1.28838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.07393763D-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= 1.19625279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004042 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 -0.00000 0.00000 0.00001 0.00001 -2.88131 D6 -0.80444 0.00000 0.00000 0.00001 0.00001 -0.80443 D7 1.31890 -0.00000 0.00000 0.00001 0.00001 1.31891 D8 3.02608 -0.00000 0.00000 -0.00001 -0.00001 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00001 -0.00001 -1.01364 D11 1.06095 -0.00000 0.00000 -0.00001 -0.00001 1.06094 D12 3.12926 -0.00000 0.00000 -0.00001 -0.00001 3.12925 D13 1.96713 -0.00000 0.00000 -0.00002 -0.00002 1.96711 D14 -2.24148 -0.00000 0.00000 -0.00002 -0.00002 -2.24150 D15 -0.17317 -0.00000 0.00000 -0.00002 -0.00002 -0.17319 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00001 0.00001 -3.01522 D19 0.13187 -0.00000 0.00000 0.00001 0.00001 0.13188 D20 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00002 -0.00002 -0.91704 D31 1.23542 -0.00000 0.00000 -0.00002 -0.00002 1.23540 D32 -2.99780 -0.00000 0.00000 -0.00001 -0.00001 -2.99782 D33 -2.97828 -0.00000 0.00000 -0.00002 -0.00002 -2.97829 D34 -0.82584 -0.00000 0.00000 -0.00002 -0.00002 -0.82585 D35 1.22413 -0.00000 0.00000 -0.00002 -0.00002 1.22412 D36 1.17781 0.00000 0.00000 -0.00001 -0.00001 1.17779 D37 -2.95294 -0.00000 0.00000 -0.00001 -0.00001 -2.95295 D38 -0.90297 0.00000 0.00000 -0.00001 -0.00001 -0.90298 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00001 -0.00001 -2.89748 D42 -2.94915 0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00001 -0.00001 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 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0.00000 -0.00003 -0.00003 -2.27323 D66 0.87610 -0.00000 0.00000 -0.00003 -0.00003 0.87608 D67 -0.18247 -0.00000 0.00000 -0.00003 -0.00003 -0.18250 D68 2.96683 -0.00000 0.00000 -0.00003 -0.00003 2.96680 D69 0.00612 -0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 -0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13616 D78 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00000 -0.00001 -0.00001 -3.05223 D90 0.08926 0.00000 0.00000 -0.00001 -0.00001 0.08926 D91 0.09310 0.00000 0.00000 -0.00001 -0.00001 0.09309 D92 -3.04859 -0.00000 0.00000 -0.00001 -0.00001 -3.04860 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 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3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000040 0.000004 NO Predicted change in Energy=-1.220735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741479 -1.575542 2.602855 2 9 0 -3.555530 -0.939244 1.736250 3 9 0 -6.925941 -0.954110 -1.501519 4 8 0 -0.782202 0.310172 -1.217480 5 7 0 -2.177699 1.986195 0.806264 6 7 0 1.561683 -1.046280 0.238710 7 7 0 -1.968592 2.726246 -0.303341 8 7 0 -3.789789 3.459396 0.799837 9 7 0 8.652834 0.785305 -1.743808 10 6 0 -1.501970 -0.187005 -0.117391 11 6 0 -0.865037 -1.549556 0.272178 12 6 0 -1.372024 0.812385 1.051595 13 6 0 -2.968243 -0.396561 -0.486172 14 6 0 -0.773314 -2.476888 -0.936296 15 6 0 0.490038 -1.368797 0.889346 16 6 0 -3.929121 -0.765172 0.447841 17 6 0 -3.408100 -0.224583 -1.795765 18 6 0 2.654005 -0.937581 1.067523 19 6 0 -5.261117 -0.958848 0.142324 20 6 0 -4.735899 -0.409026 -2.155718 21 6 0 -3.272626 2.426738 1.439582 22 6 0 2.394068 -1.187677 2.387600 23 6 0 -5.639496 -0.773218 -1.175286 24 6 0 3.949922 -0.572969 0.485794 25 6 0 -2.960336 3.596864 -0.258766 26 6 0 5.119913 -0.547934 1.251936 27 6 0 4.023291 -0.240726 -0.870679 28 6 0 6.329646 -0.198259 0.684499 29 6 0 5.228561 0.109665 -1.449191 30 6 0 6.390565 0.133326 -0.673041 31 6 0 7.638662 0.493217 -1.263993 32 1 0 -1.521587 -1.989178 1.023958 33 1 0 -0.327921 1.109807 1.131763 34 1 0 -1.694907 0.379514 1.993365 35 1 0 -0.095315 -2.053708 -1.672946 36 1 0 -1.753095 -2.610028 -1.391958 37 1 0 -0.396255 -3.451795 -0.632673 38 1 0 -1.016350 1.248852 -1.307151 39 1 0 -2.679258 0.054764 -2.541701 40 1 0 -5.972490 -1.240003 0.903141 41 1 0 -5.070470 -0.274749 -3.173329 42 1 0 -3.641699 1.975346 2.345266 43 1 0 3.068418 -1.165570 3.226098 44 1 0 -3.080737 4.355194 -1.013977 45 1 0 5.090453 -0.809560 2.300159 46 1 0 3.118810 -0.260902 -1.459980 47 1 0 7.229064 -0.182711 1.282651 48 1 0 5.277305 0.366009 -2.497590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719024 4.673654 0.000000 4 O 4.524652 4.239918 6.278903 0.000000 5 N 4.943208 3.364741 6.042935 2.975232 0.000000 6 N 2.557740 5.332912 8.664678 3.074775 4.847783 7 N 5.856265 4.484877 6.289353 2.842637 1.350046 8 N 7.009555 4.503307 5.883088 4.799245 2.183849 9 N 9.330414 12.811285 15.677452 9.461642 11.191311 10 C 3.789569 2.866872 5.650108 1.405506 2.456124 11 C 2.830834 3.123258 6.343115 2.384225 3.809182 12 C 3.546195 2.881780 6.362774 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953809 4.153020 6.363422 2.801222 4.992787 15 C 1.744155 4.155524 7.802881 2.979303 4.287155 16 C 5.207234 1.352726 3.580033 3.719242 3.281154 17 C 6.196124 3.606606 3.604718 2.741481 3.629323 18 C 2.534165 6.245440 9.918448 4.311107 5.653502 19 C 6.516570 2.334526 2.339633 4.849759 4.315272 20 C 7.348908 4.101441 2.349760 4.126653 4.588553 21 C 5.786578 3.390852 5.781602 4.212130 1.339416 22 C 1.711089 5.990300 10.101602 5.032777 5.785770 23 C 7.458881 3.584344 1.339436 4.976829 4.850252 24 C 3.972557 7.617716 11.062507 5.106277 6.648289 25 C 6.974675 4.991054 6.162940 4.057801 2.083522 26 C 4.695919 8.697758 12.363215 6.455178 7.737931 27 C 4.961599 8.045031 10.990567 4.849383 6.798793 28 C 6.066681 9.968548 13.455875 7.379323 8.784167 29 C 6.276377 9.402526 12.201077 6.018568 7.966249 30 C 6.750104 10.289795 13.386494 7.195573 8.890254 31 C 8.173336 11.677471 14.638266 8.422982 10.142775 32 H 2.790246 2.397216 6.054456 3.295109 4.035029 33 H 3.243274 3.870590 7.397824 2.522841 2.072603 34 H 3.182719 2.295026 6.430900 3.338767 2.055169 35 H 4.383074 4.983746 6.920690 2.503436 5.177221 36 H 4.821990 3.978187 5.432532 3.082311 5.112508 37 H 3.909400 4.680355 7.044865 3.826663 5.900493 38 H 5.133743 4.527415 6.309840 0.971590 2.521692 39 H 6.389507 4.478478 4.487105 2.327578 3.897545 40 H 6.933902 2.574146 2.602536 5.817145 4.981785 41 H 8.296693 5.180788 2.588291 4.749393 5.414533 42 H 5.646894 2.978785 5.845144 4.862375 2.124133 43 H 2.443595 6.793199 11.058132 6.062217 6.581106 44 H 7.928709 5.985001 6.573584 4.656917 3.121043 45 H 4.426278 8.665324 12.604260 6.936545 7.929313 46 H 4.887393 7.431207 10.068727 3.950040 6.183713 47 H 6.765477 10.820608 14.446828 8.406781 9.665314 48 H 7.096329 9.881703 12.314791 6.193498 8.313695 6 7 8 9 10 6 N 0.000000 7 N 5.195057 0.000000 8 N 7.018135 2.251947 0.000000 9 N 7.587457 10.892975 12.978434 0.000000 10 C 3.201738 2.956239 4.401325 10.330086 0.000000 11 C 2.478584 4.453262 5.824277 10.005281 1.553703 12 C 3.566799 2.419630 3.593833 10.407343 1.543436 13 C 4.633337 3.284000 4.146945 11.748527 1.526391 14 C 2.979847 5.376051 6.881333 10.007310 2.538722 15 C 1.294515 4.923083 6.452626 8.843354 2.525519 16 C 5.501971 4.074059 4.241496 12.865182 2.558286 17 C 5.432589 3.606509 4.522669 12.103252 2.540017 18 C 1.375469 6.055683 7.805610 6.845281 4.386287 19 C 6.824041 4.961780 4.702979 14.149121 3.846347 20 C 6.767490 4.573754 4.959347 13.448208 3.829148 21 C 6.072436 2.197268 1.320271 12.451702 3.520091 22 C 2.308807 6.449245 7.896605 7.754570 4.738717 23 C 7.343768 5.146074 5.023698 14.388291 4.310674 24 C 2.447194 6.821756 8.732795 5.378980 5.498720 25 C 6.500379 1.320424 1.351861 12.040596 4.057645 26 C 3.733092 7.961536 9.779871 4.820118 6.771607 27 C 2.817654 6.710251 8.804870 4.821594 5.576633 28 C 4.863265 8.853774 10.760795 3.501611 7.872570 29 C 4.198954 7.743286 9.879750 3.502704 6.867441 30 C 5.053797 8.759876 10.810722 2.586403 7.918552 31 C 6.446537 9.910026 11.986121 1.159346 9.237346 32 H 3.318467 4.919020 5.906092 10.903079 2.133281 33 H 3.002808 2.713706 4.197055 9.435475 2.149534 34 H 3.964478 3.294983 3.911356 11.009400 2.193960 35 H 2.723046 5.313468 7.082238 9.197561 2.807669 36 H 4.011501 5.450445 6.766830 10.951504 2.749295 37 H 3.221697 6.383486 7.831521 10.053540 3.485251 38 H 3.782006 2.024128 4.125271 9.690133 1.926926 39 H 5.189274 3.556982 4.898027 11.383613 2.705871 40 H 7.565895 5.763500 5.182587 15.000278 4.704875 41 H 7.498182 5.183094 5.600896 13.838220 4.699006 42 H 6.375185 3.221530 2.147716 13.011237 3.913934 43 H 3.347980 7.278368 8.620444 7.726034 5.746734 44 H 7.231680 2.096506 2.143625 12.286312 4.891620 45 H 4.093633 8.313258 9.966627 5.620305 7.049267 46 H 2.434545 6.011865 8.165545 5.639196 4.812443 47 H 5.827073 9.776210 11.615213 3.481901 8.842573 48 H 4.825737 7.930225 10.131843 3.483992 7.206229 11 12 13 14 15 11 C 0.000000 12 C 2.538365 0.000000 13 C 2.515545 2.524716 0.000000 14 C 1.526029 3.889663 3.057464 0.000000 15 C 1.499933 2.872483 3.846687 2.481308 0.000000 16 C 3.167764 3.064629 1.389799 3.847717 4.481993 17 C 3.535409 3.650804 1.392152 3.571227 4.869757 18 C 3.659336 4.389936 5.858015 4.258083 2.213695 19 C 4.437490 4.369106 2.443041 4.858832 5.813939 20 C 4.709465 4.805660 2.431492 4.633047 6.124051 21 C 4.792727 2.523679 3.431062 5.994739 5.372754 22 C 3.902273 4.468625 6.135047 4.768926 2.429588 23 C 5.049090 5.067983 2.784303 5.161331 6.495276 24 C 4.917640 5.528331 6.988335 5.287362 3.573093 25 C 5.581919 3.463106 3.999902 6.490961 6.154757 26 C 6.146772 6.635952 8.274189 6.575663 4.716040 27 C 5.187958 5.823539 7.003833 5.292650 4.105376 28 C 7.332086 7.776367 9.373395 7.633556 5.959291 29 C 6.545843 7.093340 8.268692 6.555595 5.487095 30 C 7.507949 7.980807 9.375659 7.629134 6.285988 31 C 8.879507 9.308935 10.672542 8.926940 7.694595 32 H 1.090641 2.805689 2.628637 2.154151 2.109414 33 H 2.845978 1.088594 3.443567 4.164087 2.621317 34 H 2.715232 1.085616 2.893402 4.194196 3.008228 35 H 2.151777 4.155430 3.522539 1.086930 2.716078 36 H 2.163931 4.222449 2.682624 1.088726 3.431712 37 H 2.158014 4.687443 3.996378 1.088487 2.727808 38 H 3.216872 2.425014 2.681655 3.752031 3.734421 39 H 3.712567 3.898029 2.124243 3.552353 4.882935 40 H 5.155581 5.039705 3.415712 5.651977 6.463827 41 H 5.584114 5.719297 3.413944 5.321587 6.972914 42 H 4.942922 2.859631 3.754533 6.230463 5.511284 43 H 4.934081 5.325251 7.128366 5.814119 3.485650 44 H 6.436582 4.442722 4.782301 7.211628 7.009789 45 H 6.334680 6.778881 8.536790 6.902057 4.844271 46 H 4.531229 5.256191 6.165948 4.509264 3.695566 47 H 8.270659 8.661543 10.351789 8.615395 6.853901 48 H 7.004953 7.550466 8.521524 6.865107 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614475 6.742100 0.000000 19 C 1.380241 2.780110 7.969040 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406292 4.185131 6.825102 4.135114 4.807173 22 C 6.627510 7.217566 1.368473 7.980945 8.490258 23 C 2.357963 2.380152 8.592984 1.383375 1.382161 24 C 7.881478 7.711509 1.466544 9.225514 9.080085 25 C 4.523848 4.143225 7.337647 5.119471 4.774748 26 C 9.087287 9.062012 2.503305 10.448248 10.429211 27 C 8.078019 7.488766 2.473293 9.367076 8.854551 28 C 10.277145 10.048687 3.768772 11.628338 11.426179 29 C 9.392934 8.650072 3.749522 10.663395 10.002934 30 C 10.419194 9.869268 4.258907 11.731128 11.237913 31 C 11.761273 11.082824 5.685944 13.057203 12.439413 32 H 2.761579 3.824077 4.306195 3.977806 4.789470 33 H 4.117273 4.454046 3.617707 5.440106 5.704793 34 H 2.947993 4.202079 4.637344 4.235023 5.204260 35 H 4.566851 3.786203 4.039142 5.583855 4.947027 36 H 3.394620 2.931288 5.316828 4.169729 3.784820 37 H 4.567997 4.564964 4.303025 5.521077 5.514582 38 H 3.952281 2.851354 4.887850 4.999297 4.159768 39 H 3.342426 1.079659 6.515746 3.859715 2.143328 40 H 2.146653 3.858921 8.633360 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079584 42 H 3.345634 4.694933 7.053628 4.010606 5.209737 43 H 7.539535 8.249234 2.209788 8.884456 9.510188 44 H 5.392107 4.657544 8.076718 5.859193 5.171164 45 H 9.207919 9.452207 2.733507 10.575138 10.796874 46 H 7.318975 6.535642 2.657482 8.560239 7.886853 47 H 11.204520 11.073738 4.641905 12.566120 12.451263 48 H 9.732081 8.733705 4.614226 10.944530 10.048971 21 22 23 24 25 21 C 0.000000 22 C 6.787794 0.000000 23 C 4.762281 8.797959 0.000000 24 C 7.878651 2.532867 9.734280 0.000000 25 C 2.085930 7.652760 5.207257 8.105155 0.000000 26 C 8.906099 3.021463 11.032092 1.398743 9.206085 27 C 8.104509 3.763970 9.682241 1.398494 7.992033 28 C 9.983205 4.400941 12.126407 2.417226 10.079508 29 C 9.272756 4.943523 10.907299 2.417659 8.979739 30 C 10.153826 5.204283 12.074620 2.792578 9.980335 31 C 11.406315 6.607973 13.338711 4.219635 11.089719 32 H 4.768563 4.223065 4.824149 5.677382 5.909251 33 H 3.240424 3.776875 6.089424 4.642085 3.879257 34 H 2.643292 4.396730 5.189308 5.919805 4.126105 35 H 6.313281 4.840978 5.711853 4.818369 6.491318 36 H 5.974579 5.788532 4.304060 6.340343 6.423945 37 H 6.864758 4.694058 5.912764 5.331778 7.509855 38 H 3.744694 5.587380 5.047735 5.585476 3.223562 39 H 4.672147 7.181943 3.363874 7.314766 4.223420 40 H 4.584978 8.497391 2.156069 9.953561 5.815357 41 H 5.639967 9.352899 2.136454 9.738870 5.285522 42 H 1.077141 6.814470 4.892860 8.220964 3.142381 43 H 7.503676 1.076251 9.764932 2.938962 8.436287 44 H 3.126614 8.501037 5.733574 8.715862 1.076988 45 H 9.008624 2.724172 11.278823 2.156087 9.527848 46 H 7.515405 4.023436 8.777895 2.138731 7.299403 47 H 10.822169 5.060441 13.114496 3.397067 10.976568 48 H 9.635831 5.881503 11.055445 3.397677 9.127403 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114933 8.060055 7.489066 8.365822 33 H 5.695739 4.976622 6.799580 6.207745 7.024877 34 H 6.917490 6.425359 8.151099 7.736823 8.517347 35 H 6.166108 4.570935 7.090865 5.750992 6.917338 36 H 7.647264 6.265138 8.686715 7.492898 8.623342 37 H 6.512471 5.468089 7.586711 6.707403 7.675653 38 H 6.887024 5.273266 7.747546 6.349554 7.517240 39 H 8.693791 6.914029 9.572500 7.983120 9.260657 40 H 11.119444 10.201012 12.348101 11.524696 12.538562 41 H 11.113124 9.380824 12.035421 10.449425 11.737688 42 H 9.183037 8.602637 10.339751 9.826504 10.637178 43 H 2.913319 4.307053 4.246296 5.305731 5.284608 44 H 9.819658 8.462283 10.591226 9.341218 10.375258 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762539 0.000000 33 H 8.341839 3.322675 0.000000 34 H 9.886295 2.565247 1.773228 0.000000 35 H 8.152820 3.051509 4.234185 4.681997 0.000000 36 H 9.891997 2.505135 4.715661 4.516764 1.771068 37 H 8.973382 2.479929 4.891433 4.823018 1.768440 38 H 8.688043 4.021713 2.538025 3.479884 3.448045 39 H 10.405973 4.269874 4.487342 4.652014 3.446324 40 H 13.891148 4.515131 6.118418 4.702036 6.468348 41 H 12.874680 5.757696 6.553060 6.206224 5.492542 42 H 11.936080 4.685956 3.633576 2.541754 6.704934 43 H 6.618129 5.157121 4.593332 5.157149 5.899036 44 H 11.396617 6.843623 4.765997 5.174036 7.100775 45 H 4.570971 6.836612 5.865825 6.895589 6.650237 46 H 4.586521 5.539870 4.525034 5.958825 3.686476 47 H 2.666467 8.938912 7.668207 8.969865 8.116817 48 H 2.667200 8.010813 6.718928 8.293407 5.949799 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929496 4.789105 0.000000 39 H 3.046441 4.599179 2.390653 0.000000 40 H 4.994772 6.192346 5.970186 4.938495 0.000000 41 H 4.430778 6.196519 4.715917 2.495081 4.285203 42 H 6.209615 6.989627 4.556358 5.338293 4.225018 43 H 6.830805 5.667531 6.562402 8.233621 9.334865 44 H 7.100691 8.264436 3.741257 4.581356 6.583601 45 H 7.981702 6.759207 7.385310 9.195601 11.159107 46 H 5.409110 4.818912 4.404800 5.906552 9.444295 47 H 9.681146 8.514745 8.760326 10.623414 13.249262 48 H 7.713996 7.088217 6.465806 7.962770 11.861793 41 42 43 44 45 41 H 0.000000 42 H 6.128557 0.000000 43 H 10.391715 7.461025 0.000000 44 H 5.482538 4.154860 9.288120 0.000000 45 H 11.553764 9.165600 2.252273 10.218930 0.000000 46 H 8.366604 8.073734 4.772871 7.742198 4.281011 47 H 13.082156 11.133726 4.696166 11.496046 2.449881 48 H 10.389593 10.275790 6.323411 9.379315 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896758 0.0622116 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2935869777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2537629151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000586 -0.000003460 -0.000002135 2 9 0.000000225 -0.000003656 -0.000001010 3 9 0.000000409 -0.000000270 -0.000000809 4 8 -0.000000218 0.000001349 0.000000715 5 7 -0.000000454 -0.000001788 0.000002914 6 7 0.000000320 0.000000283 -0.000001405 7 7 -0.000001069 -0.000000529 0.000003954 8 7 -0.000000939 -0.000002240 0.000005316 9 7 -0.000000329 0.000005432 0.000000861 10 6 0.000000177 -0.000000286 -0.000000207 11 6 0.000000447 -0.000000555 -0.000001959 12 6 -0.000000248 -0.000001669 0.000001465 13 6 -0.000000006 -0.000000301 -0.000000282 14 6 0.000000808 0.000000927 -0.000003367 15 6 0.000000489 -0.000001132 -0.000001789 16 6 0.000000083 -0.000002069 -0.000000699 17 6 -0.000000057 0.000001304 -0.000000034 18 6 0.000000188 -0.000000694 -0.000001286 19 6 0.000000586 -0.000001967 -0.000000823 20 6 0.000000043 0.000001352 -0.000000172 21 6 -0.000001023 -0.000003290 0.000003714 22 6 0.000000569 -0.000002504 -0.000001563 23 6 -0.000000110 -0.000000305 -0.000001008 24 6 0.000000327 0.000000699 -0.000000767 25 6 -0.000001465 -0.000000708 0.000005325 26 6 0.000000229 0.000000004 -0.000000841 27 6 0.000000048 0.000002652 -0.000000536 28 6 0.000000058 0.000001213 -0.000000410 29 6 -0.000000136 0.000003830 0.000000163 30 6 -0.000000038 0.000003154 0.000000002 31 6 -0.000000469 0.000004417 0.000000614 32 1 0.000000677 -0.000001969 -0.000002590 33 1 -0.000000418 -0.000001679 0.000001756 34 1 -0.000000021 -0.000003454 0.000000627 35 1 0.000000637 0.000002336 -0.000002748 36 1 0.000000854 0.000001364 -0.000003400 37 1 0.000001136 0.000000760 -0.000004691 38 1 -0.000000549 0.000001448 0.000001937 39 1 -0.000000141 0.000002623 0.000000360 40 1 0.000000376 -0.000003326 -0.000001360 41 1 -0.000000083 0.000002682 -0.000000037 42 1 -0.000000619 -0.000004588 0.000003042 43 1 0.000000518 -0.000003439 -0.000001648 44 1 -0.000001541 0.000000350 0.000006356 45 1 0.000000329 -0.000001473 -0.000001223 46 1 -0.000000009 0.000003130 -0.000000322 47 1 0.000000086 0.000000700 -0.000000442 48 1 -0.000000263 0.000005340 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001939 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 0.000000073 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= 5.37D-11 DEPred=-1.22D-11 R=-4.40D+00 Trust test=-4.40D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00133 0.00256 0.00306 0.00353 0.00616 Eigenvalues --- 0.00729 0.00982 0.01372 0.01469 0.01600 Eigenvalues --- 0.01792 0.01864 0.01951 0.02118 0.02122 Eigenvalues --- 0.02180 0.02187 0.02203 0.02225 0.02230 Eigenvalues --- 0.02234 0.02243 0.02256 0.02270 0.02287 Eigenvalues --- 0.02301 0.02317 0.02324 0.02334 0.02476 Eigenvalues --- 0.02513 0.02547 0.03114 0.03684 0.03963 Eigenvalues --- 0.04699 0.04919 0.05188 0.05591 0.05674 Eigenvalues --- 0.05758 0.05985 0.06139 0.06404 0.06636 Eigenvalues --- 0.07741 0.08308 0.08531 0.09235 0.12666 Eigenvalues --- 0.15012 0.15329 0.15646 0.15977 0.15996 Eigenvalues --- 0.16000 0.16004 0.16004 0.16009 0.16027 Eigenvalues --- 0.16041 0.16058 0.16107 0.16812 0.17033 Eigenvalues --- 0.18254 0.19396 0.20077 0.22000 0.22270 Eigenvalues --- 0.22816 0.22847 0.23339 0.23987 0.24156 Eigenvalues --- 0.24509 0.24727 0.24886 0.24970 0.25071 Eigenvalues --- 0.25122 0.25529 0.25976 0.27350 0.27467 Eigenvalues --- 0.28985 0.29403 0.29544 0.30429 0.32242 Eigenvalues --- 0.32648 0.33257 0.33680 0.34901 0.34967 Eigenvalues --- 0.35010 0.35118 0.35278 0.35574 0.35889 Eigenvalues --- 0.35932 0.35950 0.35980 0.36015 0.36045 Eigenvalues --- 0.36147 0.36214 0.36464 0.36499 0.36536 Eigenvalues --- 0.37197 0.41573 0.42476 0.42926 0.43469 Eigenvalues --- 0.43764 0.44755 0.45662 0.45958 0.46536 Eigenvalues --- 0.47200 0.47379 0.47817 0.48135 0.48405 Eigenvalues --- 0.48669 0.49161 0.49516 0.50441 0.52470 Eigenvalues --- 0.53601 0.53812 0.56082 0.56993 0.60900 Eigenvalues --- 0.65654 0.66335 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.71629894D-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= 1.33097451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006293 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86563 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 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0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.814888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575617 2.602844 2 9 0 -3.555520 -0.939177 1.736270 3 9 0 -6.925962 -0.954084 -1.501466 4 8 0 -0.782204 0.310121 -1.217520 5 7 0 -2.177651 1.986195 0.806221 6 7 0 1.561670 -1.046293 0.238711 7 7 0 -1.968567 2.726219 -0.303406 8 7 0 -3.789709 3.459430 0.799820 9 7 0 8.652798 0.785427 -1.743764 10 6 0 -1.501964 -0.187028 -0.117413 11 6 0 -0.865047 -1.549582 0.272171 12 6 0 -1.371985 0.812380 1.051555 13 6 0 -2.968245 -0.396569 -0.486172 14 6 0 -0.773331 -2.476927 -0.936292 15 6 0 0.490028 -1.368832 0.889342 16 6 0 -3.929121 -0.765136 0.447861 17 6 0 -3.408111 -0.224625 -1.795767 18 6 0 2.653993 -0.937611 1.067526 19 6 0 -5.261123 -0.958799 0.142362 20 6 0 -4.735917 -0.409058 -2.155703 21 6 0 -3.272547 2.426773 1.439567 22 6 0 2.394059 -1.187740 2.387597 23 6 0 -5.639511 -0.773203 -1.175251 24 6 0 3.949905 -0.572972 0.485804 25 6 0 -2.960291 3.596858 -0.258815 26 6 0 5.119906 -0.547993 1.251934 27 6 0 4.023260 -0.240642 -0.870648 28 6 0 6.329634 -0.198287 0.684506 29 6 0 5.228525 0.109781 -1.449151 30 6 0 6.390538 0.133386 -0.673012 31 6 0 7.638630 0.493312 -1.263956 32 1 0 -1.521604 -1.989187 1.023954 33 1 0 -0.327877 1.109789 1.131698 34 1 0 -1.694856 0.379527 1.993337 35 1 0 -0.095323 -2.053763 -1.672943 36 1 0 -1.753112 -2.610059 -1.391958 37 1 0 -0.396287 -3.451836 -0.632658 38 1 0 -1.016348 1.248800 -1.307209 39 1 0 -2.679272 0.054686 -2.541718 40 1 0 -5.972494 -1.239917 0.903193 41 1 0 -5.070495 -0.274808 -3.173315 42 1 0 -3.641601 1.975405 2.345271 43 1 0 3.068410 -1.165645 3.226095 44 1 0 -3.080702 4.355175 -1.014037 45 1 0 5.090457 -0.809691 2.300140 46 1 0 3.118771 -0.260775 -1.459939 47 1 0 7.229060 -0.182783 1.282648 48 1 0 5.277258 0.366194 -2.497534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719013 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943241 3.364716 6.042939 2.975236 0.000000 6 N 2.557740 5.332897 8.664676 3.074771 4.847739 7 N 5.856312 4.484844 6.289336 2.842638 1.350046 8 N 7.009579 4.503280 5.883120 4.799260 2.183849 9 N 9.330413 12.811242 15.677447 9.461612 11.191196 10 C 3.789589 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123271 6.343113 2.384226 3.809180 12 C 3.546227 2.881772 6.362780 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153052 6.363437 2.801215 4.992788 15 C 1.744155 4.155520 7.802876 2.979316 4.287146 16 C 5.207232 1.352726 3.580032 3.719242 3.281142 17 C 6.196128 3.606606 3.604718 2.741480 3.629339 18 C 2.534165 6.245420 9.918443 4.311115 5.653468 19 C 6.516562 2.334526 2.339633 4.849758 4.315263 20 C 7.348906 4.101441 2.349760 4.126652 4.588568 21 C 5.786595 3.390829 5.781635 4.212142 1.339416 22 C 1.711089 5.990284 10.101594 5.032803 5.785771 23 C 7.458874 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062503 5.106273 6.648229 25 C 6.974715 4.991020 6.162937 4.057811 2.083522 26 C 4.695920 8.697737 12.363214 6.455189 7.737901 27 C 4.961597 8.044991 10.990559 4.849345 6.798676 28 C 6.066681 9.968520 13.455873 7.379324 8.784115 29 C 6.276375 9.402482 12.201070 6.018526 7.966120 30 C 6.750103 10.289758 13.386489 7.195551 8.890157 31 C 8.173335 11.677430 14.638261 8.422954 10.142667 32 H 2.790241 2.397233 6.054442 3.295108 4.035030 33 H 3.243329 3.870587 7.397827 2.522837 2.072604 34 H 3.182731 2.295024 6.430913 3.338766 2.055169 35 H 4.383059 4.983774 6.920717 2.503430 5.177220 36 H 4.821977 3.978233 5.432552 3.082295 5.112512 37 H 3.909369 4.680388 7.044874 3.826659 5.900493 38 H 5.133788 4.527406 6.309831 0.971590 2.521698 39 H 6.389514 4.478477 4.487105 2.327577 3.897569 40 H 6.933891 2.574146 2.602535 5.817144 4.981771 41 H 8.296691 5.180788 2.588291 4.749391 5.414554 42 H 5.646895 2.978772 5.845197 4.862387 2.124133 43 H 2.443596 6.793181 11.058122 6.062246 6.581112 44 H 7.928754 5.984965 6.573571 4.656926 3.121043 45 H 4.426279 8.665312 12.604260 6.936574 7.929323 46 H 4.887389 7.431160 10.068717 3.949974 6.183562 47 H 6.765479 10.820585 14.446827 8.406791 9.665281 48 H 7.096327 9.881653 12.314782 6.193436 8.313535 6 7 8 9 10 6 N 0.000000 7 N 5.195028 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587456 10.892873 12.978293 0.000000 10 C 3.201721 2.956234 4.401335 10.330047 0.000000 11 C 2.478584 4.453259 5.824282 10.005280 1.553703 12 C 3.566751 2.419630 3.593833 10.407247 1.543436 13 C 4.633328 3.283986 4.146963 11.748501 1.526391 14 C 2.979863 5.376045 6.881349 10.007341 2.538722 15 C 1.294515 4.923086 6.452618 8.843352 2.525520 16 C 5.501961 4.074032 4.241494 12.865152 2.558287 17 C 5.432585 3.606510 4.522715 12.103241 2.540016 18 C 1.375468 6.055671 7.805570 6.845281 4.386278 19 C 6.824035 4.961753 4.702984 14.149098 3.846347 20 C 6.767488 4.573751 4.959398 13.448203 3.829148 21 C 6.072389 2.197268 1.320271 12.451565 3.520100 22 C 2.308807 6.449269 7.896595 7.754569 4.738724 23 C 7.343765 5.146057 5.023729 14.388280 4.310675 24 C 2.447193 6.821717 8.732726 5.378979 5.498700 25 C 6.500348 1.320424 1.351861 12.040476 4.057648 26 C 3.733091 7.961532 9.779831 4.820118 6.771601 27 C 2.817654 6.710143 8.804742 4.821593 5.576589 28 C 4.863263 8.853747 10.760730 3.501610 7.872556 29 C 4.198954 7.743165 9.879604 3.502704 6.867395 30 C 5.053796 8.759796 10.810608 2.586403 7.918520 31 C 6.446536 9.909932 11.985990 1.159346 9.237309 32 H 3.318469 4.919016 5.906096 10.903082 2.133280 33 H 3.002750 2.713712 4.197051 9.435359 2.149533 34 H 3.964422 3.294983 3.911355 11.009296 2.193960 35 H 2.723058 5.313464 7.082256 9.197588 2.807671 36 H 4.011512 5.450434 6.766854 10.951531 2.749295 37 H 3.221726 6.383482 7.831533 10.053600 3.485251 38 H 3.781997 2.024131 4.125286 9.690081 1.926924 39 H 5.189271 3.556997 4.898084 11.383607 2.705870 40 H 7.565888 5.763467 5.182577 15.000252 4.704875 41 H 7.498182 5.183098 5.600959 13.838225 4.699006 42 H 6.375130 3.221530 2.147717 13.011091 3.913946 43 H 3.347980 7.278401 8.620437 7.726032 5.746743 44 H 7.231657 2.096506 2.143625 12.286196 4.891620 45 H 4.093630 8.313298 9.966629 5.620305 7.049276 46 H 2.434546 6.011714 8.165387 5.639197 4.812381 47 H 5.827071 9.776205 11.615167 3.481900 8.842566 48 H 4.825738 7.930062 10.131661 3.483991 7.206170 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847742 4.481989 17 C 3.535400 3.650813 1.392152 3.571223 4.869755 18 C 3.659336 4.389899 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858856 5.813935 20 C 4.709458 4.805668 2.431492 4.633048 6.124048 21 C 4.792730 2.523679 3.431083 5.994753 5.372740 22 C 3.902273 4.468621 6.135047 4.768921 2.429588 23 C 5.049089 5.067989 2.784303 5.161345 6.495272 24 C 4.917639 5.528272 6.988323 5.287378 3.573092 25 C 5.581920 3.463106 3.999902 6.490966 6.154758 26 C 6.146770 6.635919 8.274185 6.575665 4.716039 27 C 5.187958 5.823435 7.003805 5.292690 4.105375 28 C 7.332084 7.776317 9.373386 7.633565 5.959290 29 C 6.545843 7.093230 8.268661 6.555637 5.487094 30 C 7.507948 7.980723 9.375638 7.629160 6.285987 31 C 8.879506 9.308844 10.672518 8.926969 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164078 2.621310 34 H 2.715227 1.085616 2.893408 4.194195 3.008202 35 H 2.151777 4.155422 3.522556 1.086930 2.716076 36 H 2.163931 4.222452 2.682636 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712554 3.898039 2.124242 3.552333 4.882933 40 H 5.155589 5.039704 3.415712 5.652008 6.463823 41 H 5.584103 5.719308 3.413945 5.321580 6.972911 42 H 4.942927 2.859630 3.754563 6.230481 5.511262 43 H 4.934082 5.325253 7.128366 5.814113 3.485650 44 H 6.436583 4.442722 4.782296 7.211631 7.009794 45 H 6.334677 6.778881 8.536796 6.902042 4.844269 46 H 4.531229 5.256059 6.165908 4.509323 3.695565 47 H 8.270657 8.661508 10.351785 8.615396 6.853900 48 H 7.004954 7.550334 8.521485 6.865162 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742099 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406296 4.185173 6.825054 4.135126 4.807219 22 C 6.627501 7.217570 1.368473 7.980934 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711506 1.466544 9.225500 9.080085 25 C 4.523828 4.143248 7.337627 5.119451 4.774767 26 C 9.087275 9.062016 2.503305 10.448238 10.429216 27 C 8.077990 7.488751 2.473293 9.367055 8.854542 28 C 10.277128 10.048688 3.768772 11.628325 11.426182 29 C 9.392902 8.650056 3.749521 10.663372 10.002926 30 C 10.419168 9.869260 4.258906 11.731109 11.237910 31 C 11.761244 11.082813 5.685944 13.057181 12.439409 32 H 2.761579 3.824058 4.306196 3.977801 4.789450 33 H 4.117272 4.454049 3.617666 5.440106 5.704798 34 H 2.947998 4.202090 4.637290 4.235031 5.204273 35 H 4.566878 3.786212 4.039147 5.583885 4.947042 36 H 3.394656 2.931276 5.316833 4.169765 3.784816 37 H 4.568019 4.564954 4.303041 5.521098 5.514576 38 H 3.952272 2.851351 4.887858 4.999286 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694982 7.053566 4.010638 5.209795 43 H 7.539524 8.249239 2.209788 8.884442 9.510189 44 H 5.392082 4.657560 8.076707 5.859165 5.171176 45 H 9.207915 9.452218 2.733507 10.575133 10.796882 46 H 7.318938 6.535617 2.657481 8.560212 7.886837 47 H 11.204508 11.073744 4.641905 12.566110 12.451270 48 H 9.732043 8.733681 4.614226 10.944502 10.048957 21 22 23 24 25 21 C 0.000000 22 C 6.787775 0.000000 23 C 4.762314 8.797953 0.000000 24 C 7.878575 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207255 8.105107 0.000000 26 C 8.906049 3.021465 11.032090 1.398743 9.206071 27 C 8.104382 3.763968 9.682229 1.398494 7.991918 28 C 9.983133 4.400942 12.126403 2.417226 10.079469 29 C 9.272614 4.943521 10.907286 2.417659 8.979606 30 C 10.153711 5.204282 12.074611 2.792577 9.980241 31 C 11.406187 6.607972 13.338701 4.219634 11.089610 32 H 4.768568 4.223063 4.824135 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642013 3.879258 34 H 2.643291 4.396702 5.189320 5.919733 4.126104 35 H 6.313293 4.840972 5.711878 4.818382 6.491327 36 H 5.974604 5.788528 4.304079 6.340357 6.423949 37 H 6.864768 4.694050 5.912773 5.331811 7.509859 38 H 3.744707 5.587414 5.047727 5.585465 3.223573 39 H 4.672194 7.181954 3.363874 7.314768 4.223459 40 H 4.584978 8.497375 2.156068 9.953544 5.815327 41 H 5.640021 9.352901 2.136454 9.738875 5.285553 42 H 1.077141 6.814431 4.892910 8.220876 3.142381 43 H 7.503658 1.076251 9.764924 2.938961 8.436307 44 H 3.126614 8.501060 5.733564 8.715824 1.076988 45 H 9.008613 2.724175 11.278824 2.156086 9.527878 46 H 7.515251 4.023432 8.777878 2.138730 7.299249 47 H 10.822114 5.060443 13.114495 3.397066 10.976551 48 H 9.635659 5.881501 11.055429 3.397676 9.127227 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114937 8.060056 7.489070 8.365825 33 H 5.695704 4.976490 6.799522 6.207608 7.024774 34 H 6.917438 6.425253 8.151034 7.736711 8.517253 35 H 6.166106 4.570975 7.090870 5.751032 6.917361 36 H 7.647265 6.265172 8.686722 7.492934 8.623364 37 H 6.512479 5.468163 7.586733 6.707480 7.675705 38 H 6.887038 5.273204 7.747544 6.349485 7.517202 39 H 8.693802 6.914017 9.572508 7.983107 9.260654 40 H 11.119430 10.200989 12.348084 11.524671 12.538539 41 H 11.113134 9.380822 12.035430 10.449424 11.737692 42 H 9.182969 8.602505 10.339662 9.826359 10.637052 43 H 2.913322 4.307050 4.246298 5.305727 5.284606 44 H 9.819657 8.462173 10.591199 9.341089 10.375172 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341728 3.322687 0.000000 34 H 9.886196 2.565254 1.773228 0.000000 35 H 8.152846 3.051509 4.234165 4.681989 0.000000 36 H 9.892022 2.505137 4.715655 4.516774 1.771068 37 H 8.973440 2.479929 4.891427 4.823016 1.768440 38 H 8.687996 4.021712 2.538027 3.479887 3.448039 39 H 10.405968 4.269851 4.487347 4.652024 3.446319 40 H 13.891124 4.515131 6.118418 4.702042 6.468382 41 H 12.874685 5.757672 6.553066 6.206238 5.492552 42 H 11.935943 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157119 4.593350 5.157126 5.899029 44 H 11.396514 6.843619 4.766000 5.174036 7.100784 45 H 4.570971 6.836609 5.865833 6.895566 6.650220 46 H 4.586522 5.539875 4.524866 5.958700 3.686540 47 H 2.666466 8.938912 7.668169 8.969813 8.116814 48 H 2.667199 8.010820 6.718764 8.293279 5.949855 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789100 0.000000 39 H 3.046405 4.599155 2.390656 0.000000 40 H 4.994817 6.192376 5.970174 4.938494 0.000000 41 H 4.430763 6.196505 4.715914 2.495081 4.285202 42 H 6.209650 6.989641 4.556371 5.338343 4.225039 43 H 6.830799 5.667519 6.562442 8.233633 9.334845 44 H 7.100690 8.264440 3.741266 4.581393 6.583562 45 H 7.981688 6.759186 7.385351 9.195619 11.159097 46 H 5.409159 4.819014 4.404697 5.906527 9.444269 47 H 9.681146 8.514753 8.760339 10.623427 13.249247 48 H 7.714044 7.088316 6.465705 7.962748 11.861765 41 42 43 44 45 41 H 0.000000 42 H 6.128621 0.000000 43 H 10.391719 7.460984 0.000000 44 H 5.482563 4.154861 9.288151 0.000000 45 H 11.553777 9.165567 2.252281 10.218974 0.000000 46 H 8.366596 8.073584 4.772866 7.742047 4.281010 47 H 13.082168 11.133652 4.696170 11.496043 2.449883 48 H 10.389589 10.275620 6.323407 9.379138 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949827096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551586582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3399 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000661 -0.000003312 -0.000002005 2 9 0.000000426 -0.000003689 -0.000001065 3 9 0.000000297 -0.000000283 -0.000000868 4 8 -0.000000202 0.000001401 0.000000636 5 7 -0.000000582 -0.000002003 0.000003009 6 7 0.000000336 0.000000224 -0.000001466 7 7 -0.000001008 -0.000000279 0.000004034 8 7 -0.000001412 -0.000002638 0.000005010 9 7 -0.000000311 0.000005416 0.000000854 10 6 0.000000118 -0.000000246 -0.000000074 11 6 0.000000497 -0.000000715 -0.000001940 12 6 -0.000000349 -0.000001977 0.000001319 13 6 0.000000084 -0.000000348 -0.000000231 14 6 0.000000794 0.000001045 -0.000003376 15 6 0.000000437 -0.000001108 -0.000001822 16 6 0.000000153 -0.000002022 -0.000000732 17 6 -0.000000071 0.000001346 -0.000000088 18 6 0.000000322 -0.000000578 -0.000001257 19 6 0.000000408 -0.000002015 -0.000000944 20 6 0.000000005 0.000001386 -0.000000223 21 6 -0.000000815 -0.000002998 0.000003783 22 6 0.000000464 -0.000002556 -0.000001647 23 6 0.000000088 -0.000000321 -0.000000754 24 6 0.000000188 0.000000693 -0.000000780 25 6 -0.000001149 -0.000000497 0.000005422 26 6 0.000000194 0.000000005 -0.000000782 27 6 0.000000032 0.000002612 -0.000000436 28 6 0.000000118 0.000001221 -0.000000289 29 6 -0.000000225 0.000003824 -0.000000022 30 6 -0.000000092 0.000003151 0.000000043 31 6 -0.000000346 0.000004436 0.000000535 32 1 0.000000695 -0.000001971 -0.000002588 33 1 -0.000000373 -0.000001694 0.000001749 34 1 -0.000000092 -0.000003389 0.000000720 35 1 0.000000604 0.000002277 -0.000002727 36 1 0.000000825 0.000001351 -0.000003433 37 1 0.000001121 0.000000747 -0.000004669 38 1 -0.000000557 0.000001480 0.000001952 39 1 -0.000000161 0.000002654 0.000000331 40 1 0.000000417 -0.000003341 -0.000001356 41 1 -0.000000062 0.000002702 -0.000000054 42 1 -0.000000572 -0.000004534 0.000003057 43 1 0.000000494 -0.000003487 -0.000001617 44 1 -0.000001577 0.000000338 0.000006371 45 1 0.000000358 -0.000001446 -0.000001229 46 1 0.000000018 0.000003118 -0.000000360 47 1 0.000000075 0.000000701 -0.000000405 48 1 -0.000000270 0.000005315 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001937 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 0.000000043 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 39 DE= -1.09D-11 DEPred=-3.81D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00206 0.00310 0.00351 0.00614 Eigenvalues --- 0.00740 0.00985 0.01397 0.01467 0.01603 Eigenvalues --- 0.01802 0.01863 0.01941 0.02117 0.02121 Eigenvalues --- 0.02180 0.02187 0.02202 0.02225 0.02231 Eigenvalues --- 0.02232 0.02246 0.02256 0.02270 0.02286 Eigenvalues --- 0.02301 0.02316 0.02324 0.02333 0.02478 Eigenvalues --- 0.02514 0.02548 0.03143 0.03715 0.03969 Eigenvalues --- 0.04717 0.04924 0.05217 0.05597 0.05675 Eigenvalues --- 0.05760 0.05994 0.06193 0.06535 0.06849 Eigenvalues --- 0.07727 0.08310 0.08510 0.09239 0.12724 Eigenvalues --- 0.15090 0.15294 0.15659 0.15979 0.15998 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16028 Eigenvalues --- 0.16049 0.16069 0.16115 0.16870 0.17036 Eigenvalues --- 0.18317 0.19501 0.20259 0.21994 0.22290 Eigenvalues --- 0.22826 0.22900 0.23348 0.24055 0.24181 Eigenvalues --- 0.24550 0.24725 0.24902 0.24968 0.25079 Eigenvalues --- 0.25122 0.25559 0.25982 0.27405 0.27512 Eigenvalues --- 0.29049 0.29397 0.29581 0.30596 0.32266 Eigenvalues --- 0.32687 0.33219 0.33640 0.34888 0.34967 Eigenvalues --- 0.35013 0.35118 0.35288 0.35567 0.35895 Eigenvalues --- 0.35935 0.35956 0.35974 0.36011 0.36048 Eigenvalues --- 0.36146 0.36220 0.36468 0.36500 0.36554 Eigenvalues --- 0.37019 0.41591 0.42494 0.42929 0.43458 Eigenvalues --- 0.43776 0.44845 0.45719 0.45932 0.46667 Eigenvalues --- 0.47181 0.47384 0.47889 0.48138 0.48399 Eigenvalues --- 0.48682 0.49181 0.49581 0.50366 0.52532 Eigenvalues --- 0.53600 0.53810 0.56161 0.57006 0.61074 Eigenvalues --- 0.65623 0.66322 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.08017710D-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: 0.60233 0.39767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 0.00000 -0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-1.645427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575592 2.602845 2 9 0 -3.555523 -0.939203 1.736262 3 9 0 -6.925956 -0.954091 -1.501483 4 8 0 -0.782204 0.310141 -1.217507 5 7 0 -2.177668 1.986194 0.806238 6 7 0 1.561675 -1.046288 0.238709 7 7 0 -1.968581 2.726226 -0.303383 8 7 0 -3.789736 3.459419 0.799835 9 7 0 8.652814 0.785379 -1.743776 10 6 0 -1.501967 -0.187019 -0.117407 11 6 0 -0.865043 -1.549572 0.272170 12 6 0 -1.371999 0.812381 1.051569 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773323 -2.476911 -0.936299 15 6 0 0.490031 -1.368820 0.889340 16 6 0 -3.929121 -0.765150 0.447854 17 6 0 -3.408109 -0.224608 -1.795767 18 6 0 2.653997 -0.937600 1.067523 19 6 0 -5.261121 -0.958817 0.142349 20 6 0 -4.735913 -0.409045 -2.155708 21 6 0 -3.272572 2.426761 1.439579 22 6 0 2.394061 -1.187719 2.387597 23 6 0 -5.639507 -0.773207 -1.175263 24 6 0 3.949911 -0.572971 0.485800 25 6 0 -2.960311 3.596860 -0.258793 26 6 0 5.119906 -0.547959 1.251938 27 6 0 4.023275 -0.240686 -0.870663 28 6 0 6.329637 -0.198265 0.684508 29 6 0 5.228543 0.109726 -1.449168 30 6 0 6.390550 0.133363 -0.673021 31 6 0 7.638644 0.493275 -1.263967 32 1 0 -1.521598 -1.989186 1.023951 33 1 0 -0.327893 1.109795 1.131721 34 1 0 -1.694873 0.379520 1.993346 35 1 0 -0.095316 -2.053741 -1.672947 36 1 0 -1.753103 -2.610043 -1.391966 37 1 0 -0.396276 -3.451820 -0.632670 38 1 0 -1.016353 1.248820 -1.307190 39 1 0 -2.679269 0.054717 -2.541712 40 1 0 -5.972493 -1.239949 0.903175 41 1 0 -5.070489 -0.274784 -3.173319 42 1 0 -3.641628 1.975386 2.345279 43 1 0 3.068412 -1.165621 3.226095 44 1 0 -3.080721 4.355180 -1.014011 45 1 0 5.090450 -0.809619 2.300153 46 1 0 3.118791 -0.260844 -1.459961 47 1 0 7.229057 -0.182735 1.282657 48 1 0 5.277282 0.366103 -2.497559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524674 4.239919 6.278902 0.000000 5 N 4.943228 3.364725 6.042937 2.975234 0.000000 6 N 2.557740 5.332902 8.664678 3.074774 4.847755 7 N 5.856295 4.484853 6.289336 2.842637 1.350046 8 N 7.009567 4.503291 5.883112 4.799257 2.183849 9 N 9.330413 12.811258 15.677453 9.461627 11.191241 10 C 3.789581 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546214 2.881775 6.362778 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953799 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155521 7.802878 2.979312 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245426 9.918445 4.311114 5.653479 19 C 6.516563 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588563 21 C 5.786586 3.390840 5.781629 4.212140 1.339416 22 C 1.711089 5.990288 10.101596 5.032794 5.785769 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617698 11.062506 5.106277 6.648251 25 C 6.974699 4.991031 6.162935 4.057808 2.083522 26 C 4.695919 8.697742 12.363214 6.455185 7.737905 27 C 4.961598 8.045009 10.990566 4.849366 6.798727 28 C 6.066681 9.968528 13.455875 7.379324 8.784128 29 C 6.276376 9.402501 12.201077 6.018548 7.966175 30 C 6.750103 10.289772 13.386494 7.195562 8.890194 31 C 8.173335 11.677446 14.638267 8.422968 10.142709 32 H 2.790244 2.397228 6.054446 3.295108 4.035030 33 H 3.243309 3.870589 7.397826 2.522839 2.072603 34 H 3.182724 2.295025 6.430908 3.338766 2.055169 35 H 4.383063 4.983767 6.920713 2.503433 5.177222 36 H 4.821983 3.978220 5.432548 3.082296 5.112509 37 H 3.909382 4.680377 7.044871 3.826660 5.900493 38 H 5.133773 4.527409 6.309832 0.971590 2.521696 39 H 6.389511 4.478478 4.487105 2.327577 3.897561 40 H 6.933893 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414546 42 H 5.646889 2.978783 5.845188 4.862385 2.124133 43 H 2.443595 6.793186 11.058124 6.062237 6.581109 44 H 7.928737 5.984976 6.573570 4.656923 3.121043 45 H 4.426278 8.665311 12.604258 6.936560 7.929306 46 H 4.887391 7.431183 10.068727 3.950009 6.183633 47 H 6.765478 10.820590 14.446827 8.406787 9.665284 48 H 7.096328 9.881676 12.314792 6.193468 8.313607 6 7 8 9 10 6 N 0.000000 7 N 5.195040 0.000000 8 N 7.018109 2.251947 0.000000 9 N 7.587457 10.892918 12.978347 0.000000 10 C 3.201728 2.956233 4.401333 10.330063 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566768 2.419630 3.593833 10.407283 1.543436 13 C 4.633332 3.283986 4.146960 11.748514 1.526391 14 C 2.979856 5.376045 6.881346 10.007328 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501965 4.074037 4.241497 12.865165 2.558287 17 C 5.432587 3.606504 4.522703 12.103249 2.540017 18 C 1.375469 6.055678 7.805583 6.845281 4.386281 19 C 6.824037 4.961757 4.702985 14.149109 3.846348 20 C 6.767490 4.573746 4.959384 13.448209 3.829148 21 C 6.072405 2.197268 1.320271 12.451615 3.520099 22 C 2.308807 6.449262 7.896596 7.754569 4.738721 23 C 7.343767 5.146057 5.023722 14.388288 4.310675 24 C 2.447194 6.821735 8.732750 5.378979 5.498708 25 C 6.500361 1.320424 1.351861 12.040526 4.057647 26 C 3.733092 7.961530 9.779837 4.820117 6.771601 27 C 2.817654 6.710195 8.804799 4.821593 5.576609 28 C 4.863264 8.853756 10.760746 3.501610 7.872560 29 C 4.198954 7.743222 9.879667 3.502704 6.867416 30 C 5.053796 8.759831 10.810651 2.586403 7.918533 31 C 6.446537 9.909973 11.986040 1.159346 9.237324 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002770 2.713712 4.197052 9.435402 2.149534 34 H 3.964440 3.294982 3.911355 11.009334 2.193959 35 H 2.723051 5.313465 7.082254 9.197575 2.807672 36 H 4.011506 5.450432 6.766848 10.951519 2.749294 37 H 3.221717 6.383481 7.831531 10.053579 3.485251 38 H 3.782003 2.024129 4.125283 9.690107 1.926924 39 H 5.189274 3.556987 4.898068 11.383615 2.705870 40 H 7.565891 5.763474 5.182583 15.000264 4.704876 41 H 7.498183 5.183090 5.600942 13.838229 4.699006 42 H 6.375148 3.221530 2.147717 13.011141 3.913945 43 H 3.347980 7.278392 8.620436 7.726032 5.746740 44 H 7.231667 2.096506 2.143625 12.286248 4.891619 45 H 4.093632 8.313274 9.966612 5.620304 7.049269 46 H 2.434545 6.011790 8.165463 5.639197 4.812411 47 H 5.827072 9.776202 11.615171 3.481900 8.842566 48 H 4.825738 7.930141 10.131744 3.483991 7.206197 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389912 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431080 5.994751 5.372744 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528293 6.988329 5.287372 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635925 8.274185 6.575667 4.716040 27 C 5.187958 5.823479 7.003820 5.292671 4.105376 28 C 7.332085 7.776331 9.373389 7.633563 5.959290 29 C 6.545843 7.093275 8.268677 6.555617 5.487095 30 C 7.507948 7.980754 9.375648 7.629149 6.285988 31 C 8.879507 9.308878 10.672529 8.926957 7.694595 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039705 3.415712 5.652000 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230480 5.511268 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334679 6.778871 8.536791 6.902052 4.844270 46 H 4.531229 5.256119 6.165930 4.509294 3.695566 47 H 8.270659 8.661514 10.351785 8.615399 6.853901 48 H 7.004954 7.550391 8.521506 6.865136 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614467 6.742100 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185163 6.825069 4.135127 4.807208 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881467 7.711509 1.466544 9.225506 9.080087 25 C 4.523833 4.143239 7.337635 5.119456 4.774758 26 C 9.087278 9.062015 2.503306 10.448240 10.429215 27 C 8.078004 7.488762 2.473293 9.367066 8.854550 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392918 8.650068 3.749522 10.663384 10.002934 30 C 10.419179 9.869266 4.258907 11.731118 11.237915 31 C 11.761256 11.082821 5.685944 13.057191 12.439415 32 H 2.761579 3.824064 4.306196 3.977803 4.789456 33 H 4.117273 4.454049 3.617680 5.440106 5.704796 34 H 2.947996 4.202086 4.637308 4.235028 5.204268 35 H 4.566873 3.786213 4.039142 5.583879 4.947042 36 H 3.394646 2.931280 5.316830 4.169756 3.784818 37 H 4.568011 4.564957 4.303037 5.521091 5.514578 38 H 3.952274 2.851350 4.887859 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345656 4.694972 7.053583 4.010637 5.209784 43 H 7.539527 8.249238 2.209788 8.884446 9.510188 44 H 5.392088 4.657551 8.076713 5.859170 5.171167 45 H 9.207913 9.452212 2.733507 10.575132 10.796878 46 H 7.318958 6.535634 2.657482 8.560228 7.886850 47 H 11.204510 11.073742 4.641905 12.566112 12.451268 48 H 9.732063 8.733698 4.614226 10.944518 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878601 2.532867 9.734278 0.000000 25 C 2.085930 7.652769 5.207253 8.105127 0.000000 26 C 8.906057 3.021464 11.032090 1.398743 9.206071 27 C 8.104436 3.763969 9.682238 1.398494 7.991972 28 C 9.983151 4.400941 12.126405 2.417226 10.079480 29 C 9.272673 4.943522 10.907296 2.417659 8.979667 30 C 10.153752 5.204282 12.074617 2.792577 9.980280 31 C 11.406233 6.607972 13.338708 4.219634 11.089656 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776880 6.089427 4.642038 3.879259 34 H 2.643291 4.396710 5.189316 5.919757 4.126104 35 H 6.313293 4.840972 5.711875 4.818374 6.491326 36 H 5.974599 5.788530 4.304075 6.340350 6.423945 37 H 6.864766 4.694055 5.912770 5.331800 7.509857 38 H 3.744705 5.587405 5.047727 5.585474 3.223570 39 H 4.672182 7.181950 3.363874 7.314770 4.223444 40 H 4.584983 8.497380 2.156068 9.953551 5.815335 41 H 5.640008 9.352900 2.136454 9.738875 5.285540 42 H 1.077141 6.814438 4.892903 8.220904 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436300 44 H 3.126614 8.501053 5.733563 8.715842 1.076988 45 H 9.008600 2.724173 11.278822 2.156087 9.527855 46 H 7.515323 4.023435 8.777890 2.138731 7.299326 47 H 10.822121 5.060441 13.114495 3.397067 10.976549 48 H 9.635734 5.881502 11.055441 3.397677 9.127311 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695710 4.976545 6.799538 6.207665 7.024812 34 H 6.917451 6.425296 8.151052 7.736755 8.517287 35 H 6.166107 4.570954 7.090867 5.751012 6.917350 36 H 7.647266 6.265154 8.686720 7.492916 8.623354 37 H 6.512482 5.468131 7.586731 6.707449 7.675687 38 H 6.887033 5.273238 7.747546 6.349521 7.517221 39 H 8.693799 6.914027 9.572507 7.983118 9.260659 40 H 11.119434 10.201001 12.348089 11.524684 12.538549 41 H 11.113131 9.380828 12.035429 10.449431 11.737695 42 H 9.182981 8.602558 10.339682 9.826416 10.637094 43 H 2.913320 4.307052 4.246296 5.305729 5.284607 44 H 9.819653 8.462228 10.591207 9.341151 10.375210 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341769 3.322684 0.000000 34 H 9.886231 2.565252 1.773227 0.000000 35 H 8.152833 3.051509 4.234172 4.681992 0.000000 36 H 9.892011 2.505137 4.715656 4.516771 1.771068 37 H 8.973419 2.479928 4.891430 4.823016 1.768440 38 H 8.688019 4.021712 2.538029 3.479886 3.448042 39 H 10.405974 4.269858 4.487346 4.652019 3.446326 40 H 13.891134 4.515131 6.118418 4.702040 6.468375 41 H 12.874688 5.757680 6.553064 6.206233 5.492554 42 H 11.935989 4.685965 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593343 5.157132 5.899029 44 H 11.396560 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836611 5.865818 6.895564 6.650228 46 H 4.586521 5.539873 4.524941 5.958755 3.686506 47 H 2.666467 8.938913 7.668175 8.969824 8.116816 48 H 2.667200 8.010817 6.718834 8.293332 5.949827 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046415 4.599163 2.390652 0.000000 40 H 4.994806 6.192366 5.970177 4.938494 0.000000 41 H 4.430768 6.196509 4.715912 2.495081 4.285203 42 H 6.209645 6.989639 4.556369 5.338332 4.225041 43 H 6.830801 5.667524 6.562431 8.233630 9.334851 44 H 7.100687 8.264437 3.741262 4.581377 6.583572 45 H 7.981697 6.759204 7.385333 9.195612 11.159097 46 H 5.409132 4.818967 4.404752 5.906545 9.444284 47 H 9.681148 8.514758 8.760333 10.623423 13.249250 48 H 7.714019 7.088273 6.465757 7.962765 11.861781 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391717 7.460991 0.000000 44 H 5.482550 4.154861 9.288142 0.000000 45 H 11.553771 9.165559 2.252276 10.218947 0.000000 46 H 8.366606 8.073651 4.772869 7.742125 4.281011 47 H 13.082165 11.133663 4.696167 11.496038 2.449882 48 H 10.389598 10.275691 6.323409 9.379225 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943470769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545230252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3351 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3142 619. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000610 -0.000003402 -0.000002105 2 9 0.000000371 -0.000003665 -0.000001070 3 9 0.000000184 -0.000000299 -0.000000919 4 8 -0.000000190 0.000001473 0.000000605 5 7 -0.000000707 -0.000001894 0.000002966 6 7 0.000000331 0.000000200 -0.000001366 7 7 -0.000001020 -0.000000287 0.000004157 8 7 -0.000001253 -0.000002399 0.000005116 9 7 -0.000000383 0.000005449 0.000000878 10 6 -0.000000023 -0.000000355 -0.000000072 11 6 0.000000521 -0.000000688 -0.000001967 12 6 -0.000000298 -0.000001925 0.000001319 13 6 0.000000033 -0.000000373 -0.000000278 14 6 0.000000767 0.000001041 -0.000003297 15 6 0.000000473 -0.000001081 -0.000001797 16 6 0.000000323 -0.000001965 -0.000000783 17 6 0.000000010 0.000001324 0.000000033 18 6 0.000000361 -0.000000571 -0.000001274 19 6 0.000000313 -0.000002020 -0.000000958 20 6 0.000000021 0.000001386 -0.000000258 21 6 -0.000000695 -0.000003187 0.000003689 22 6 0.000000482 -0.000002520 -0.000001660 23 6 0.000000205 -0.000000303 -0.000000684 24 6 0.000000159 0.000000671 -0.000000828 25 6 -0.000001267 -0.000000653 0.000005283 26 6 0.000000213 0.000000008 -0.000000858 27 6 0.000000018 0.000002619 -0.000000355 28 6 0.000000063 0.000001221 -0.000000425 29 6 -0.000000125 0.000003850 0.000000090 30 6 -0.000000124 0.000003146 0.000000072 31 6 -0.000000255 0.000004403 0.000000516 32 1 0.000000700 -0.000001968 -0.000002587 33 1 -0.000000371 -0.000001713 0.000001716 34 1 -0.000000087 -0.000003383 0.000000758 35 1 0.000000606 0.000002312 -0.000002734 36 1 0.000000810 0.000001342 -0.000003445 37 1 0.000001133 0.000000746 -0.000004681 38 1 -0.000000514 0.000001458 0.000001928 39 1 -0.000000166 0.000002630 0.000000330 40 1 0.000000425 -0.000003333 -0.000001339 41 1 -0.000000079 0.000002690 -0.000000033 42 1 -0.000000632 -0.000004547 0.000003086 43 1 0.000000508 -0.000003469 -0.000001616 44 1 -0.000001593 0.000000355 0.000006385 45 1 0.000000342 -0.000001481 -0.000001202 46 1 -0.000000009 0.000003132 -0.000000355 47 1 0.000000079 0.000000690 -0.000000422 48 1 -0.000000270 0.000005336 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 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= -3.37D-11 DEPred=-1.65D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00250 0.00312 0.00344 0.00620 Eigenvalues --- 0.00735 0.00985 0.01379 0.01469 0.01601 Eigenvalues --- 0.01791 0.01868 0.01945 0.02117 0.02122 Eigenvalues --- 0.02180 0.02187 0.02202 0.02224 0.02231 Eigenvalues --- 0.02234 0.02244 0.02256 0.02270 0.02286 Eigenvalues --- 0.02303 0.02317 0.02324 0.02334 0.02478 Eigenvalues --- 0.02513 0.02548 0.03132 0.03706 0.03961 Eigenvalues --- 0.04754 0.04921 0.05206 0.05596 0.05675 Eigenvalues --- 0.05760 0.05985 0.06134 0.06406 0.06602 Eigenvalues --- 0.07721 0.08320 0.08541 0.09237 0.12682 Eigenvalues --- 0.15031 0.15320 0.15651 0.15978 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16028 Eigenvalues --- 0.16052 0.16064 0.16111 0.16836 0.17037 Eigenvalues --- 0.18284 0.19402 0.20241 0.22001 0.22280 Eigenvalues --- 0.22840 0.22862 0.23337 0.24029 0.24173 Eigenvalues --- 0.24525 0.24729 0.24893 0.24965 0.25076 Eigenvalues --- 0.25133 0.25592 0.26004 0.27374 0.27467 Eigenvalues --- 0.29041 0.29399 0.29557 0.30460 0.32269 Eigenvalues --- 0.32615 0.33225 0.33685 0.34899 0.34967 Eigenvalues --- 0.35013 0.35121 0.35289 0.35566 0.35889 Eigenvalues --- 0.35933 0.35951 0.35977 0.36012 0.36048 Eigenvalues --- 0.36148 0.36219 0.36467 0.36500 0.36531 Eigenvalues --- 0.37134 0.41590 0.42510 0.42927 0.43496 Eigenvalues --- 0.43782 0.44855 0.45651 0.45920 0.46567 Eigenvalues --- 0.47176 0.47389 0.47832 0.48137 0.48399 Eigenvalues --- 0.48692 0.49187 0.49592 0.50414 0.52502 Eigenvalues --- 0.53625 0.53833 0.56137 0.57037 0.61006 Eigenvalues --- 0.65671 0.66332 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.37183155D-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= 1.28624289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 0.00000 0.00000 -0.00001 -0.00001 3.13655 D5 -2.88132 -0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00000 -0.00000 -1.01363 D11 1.06095 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0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 0.00000 0.00000 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25181 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00000 0.00000 -3.03714 D49 0.10528 0.00000 0.00000 0.00000 0.00000 0.10528 D50 1.18707 0.00000 0.00000 0.00000 0.00000 1.18708 D51 -1.95369 0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 -0.00000 0.00000 -0.00000 -0.00000 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02243 0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84893 0.00000 0.00000 0.00002 0.00002 1.84895 D64 -1.28495 0.00000 0.00000 0.00002 0.00002 -1.28493 D65 -2.27320 0.00000 0.00000 0.00002 0.00002 -2.27319 D66 0.87610 0.00000 0.00000 0.00002 0.00002 0.87612 D67 -0.18248 0.00000 0.00000 0.00002 0.00002 -0.18246 D68 2.96683 0.00000 0.00000 0.00002 0.00002 2.96684 D69 0.00612 -0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05222 0.00000 0.00000 0.00005 0.00005 -3.05218 D90 0.08927 0.00000 0.00000 0.00005 0.00005 0.08932 D91 0.09311 0.00000 0.00000 0.00005 0.00005 0.09316 D92 -3.04859 0.00000 0.00000 0.00005 0.00005 -3.04854 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.796101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575618 2.602849 2 9 0 -3.555519 -0.939177 1.736272 3 9 0 -6.925961 -0.954086 -1.501465 4 8 0 -0.782202 0.310117 -1.217519 5 7 0 -2.177649 1.986197 0.806216 6 7 0 1.561670 -1.046294 0.238715 7 7 0 -1.968559 2.726219 -0.303411 8 7 0 -3.789709 3.459431 0.799803 9 7 0 8.652792 0.785437 -1.743766 10 6 0 -1.501964 -0.187029 -0.117412 11 6 0 -0.865048 -1.549582 0.272176 12 6 0 -1.371985 0.812381 1.051554 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773333 -2.476931 -0.936285 15 6 0 0.490028 -1.368832 0.889346 16 6 0 -3.929120 -0.765137 0.447862 17 6 0 -3.408110 -0.224628 -1.795767 18 6 0 2.653993 -0.937612 1.067529 19 6 0 -5.261122 -0.958800 0.142364 20 6 0 -4.735916 -0.409061 -2.155702 21 6 0 -3.272548 2.426775 1.439556 22 6 0 2.394060 -1.187741 2.387600 23 6 0 -5.639510 -0.773205 -1.175250 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960285 3.596858 -0.258827 26 6 0 5.119910 -0.548017 1.251929 27 6 0 4.023253 -0.240618 -0.870641 28 6 0 6.329637 -0.198308 0.684500 29 6 0 5.228517 0.109809 -1.449145 30 6 0 6.390535 0.133391 -0.673013 31 6 0 7.638626 0.493319 -1.263957 32 1 0 -1.521605 -1.989186 1.023960 33 1 0 -0.327877 1.109789 1.131698 34 1 0 -1.694859 0.379532 1.993337 35 1 0 -0.095323 -2.053770 -1.672937 36 1 0 -1.753113 -2.610062 -1.391951 37 1 0 -0.396290 -3.451840 -0.632648 38 1 0 -1.016344 1.248797 -1.307209 39 1 0 -2.679270 0.054683 -2.541717 40 1 0 -5.972493 -1.239917 0.903195 41 1 0 -5.070494 -0.274812 -3.173314 42 1 0 -3.641606 1.975410 2.345259 43 1 0 3.068412 -1.165645 3.226098 44 1 0 -3.080693 4.355173 -1.014052 45 1 0 5.090466 -0.809736 2.300129 46 1 0 3.118760 -0.260734 -1.459927 47 1 0 7.229067 -0.182823 1.282636 48 1 0 5.277245 0.366241 -2.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524686 4.239917 6.278902 0.000000 5 N 4.943246 3.364720 6.042940 2.975235 0.000000 6 N 2.557740 5.332895 8.664675 3.074768 4.847738 7 N 5.856315 4.484849 6.289341 2.842638 1.350046 8 N 7.009585 4.503284 5.883115 4.799257 2.183849 9 N 9.330413 12.811237 15.677442 9.461605 11.191187 10 C 3.789591 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343113 2.384226 3.809180 12 C 3.546231 2.881772 6.362779 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153048 6.363436 2.801215 4.992787 15 C 1.744155 4.155518 7.802876 2.979315 4.287147 16 C 5.207233 1.352726 3.580032 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741481 3.629338 18 C 2.534165 6.245418 9.918443 4.311114 5.653468 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588567 21 C 5.786602 3.390832 5.781630 4.212139 1.339416 22 C 1.711089 5.990284 10.101595 5.032803 5.785774 23 C 7.458876 3.584344 1.339436 4.976828 4.850257 24 C 3.972556 7.617686 11.062501 5.106270 6.648227 25 C 6.974719 4.991025 6.162939 4.057808 2.083522 26 C 4.695920 8.697739 12.363215 6.455191 7.737911 27 C 4.961596 8.044984 10.990553 4.849333 6.798657 28 C 6.066682 9.968521 13.455873 7.379324 8.784121 29 C 6.276375 9.402475 12.201063 6.018514 7.966102 30 C 6.750103 10.289754 13.386486 7.195545 8.890151 31 C 8.173335 11.677426 14.638257 8.422948 10.142659 32 H 2.790242 2.397230 6.054442 3.295108 4.035031 33 H 3.243332 3.870586 7.397826 2.522838 2.072604 34 H 3.182738 2.295023 6.430910 3.338766 2.055168 35 H 4.383058 4.983771 6.920716 2.503431 5.177220 36 H 4.821977 3.978229 5.432550 3.082294 5.112511 37 H 3.909367 4.680383 7.044872 3.826659 5.900493 38 H 5.133789 4.527406 6.309833 0.971590 2.521697 39 H 6.389517 4.478477 4.487106 2.327577 3.897567 40 H 6.933892 2.574146 2.602535 5.817144 4.981773 41 H 8.296693 5.180788 2.588291 4.749392 5.414552 42 H 5.646904 2.978773 5.845188 4.862385 2.124133 43 H 2.443596 6.793182 11.058123 6.062246 6.581116 44 H 7.928757 5.984971 6.573574 4.656924 3.121043 45 H 4.426280 8.665318 12.604263 6.936580 7.929344 46 H 4.887388 7.431148 10.068708 3.949954 6.183530 47 H 6.765480 10.820588 14.446829 8.406794 9.665294 48 H 7.096326 9.881642 12.314773 6.193420 8.313506 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892858 12.978282 0.000000 10 C 3.201720 2.956235 4.401332 10.330042 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566751 2.419630 3.593833 10.407243 1.543436 13 C 4.633327 3.283989 4.146960 11.748496 1.526391 14 C 2.979863 5.376046 6.881346 10.007342 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501960 4.074037 4.241494 12.865147 2.558287 17 C 5.432584 3.606512 4.522708 12.103235 2.540017 18 C 1.375468 6.055669 7.805572 6.845280 4.386278 19 C 6.824033 4.961759 4.702982 14.149093 3.846347 20 C 6.767487 4.573754 4.959390 13.448197 3.829148 21 C 6.072388 2.197268 1.320271 12.451557 3.520098 22 C 2.308807 6.449270 7.896601 7.754569 4.738725 23 C 7.343763 5.146062 5.023724 14.388275 4.310674 24 C 2.447193 6.821711 8.732725 5.378979 5.498699 25 C 6.500345 1.320424 1.351861 12.040461 4.057647 26 C 3.733090 7.961539 9.779845 4.820118 6.771604 27 C 2.817655 6.710119 8.804721 4.821593 5.576580 28 C 4.863262 8.853750 10.760739 3.501611 7.872557 29 C 4.198954 7.743140 9.879581 3.502704 6.867386 30 C 5.053795 8.759785 10.810601 2.586403 7.918516 31 C 6.446536 9.909919 11.985981 1.159346 9.237305 32 H 3.318469 4.919017 5.906095 10.903082 2.133281 33 H 3.002749 2.713711 4.197052 9.435354 2.149533 34 H 3.964424 3.294982 3.911355 11.009295 2.193960 35 H 2.723058 5.313465 7.082253 9.197588 2.807671 36 H 4.011512 5.450435 6.766849 10.951532 2.749294 37 H 3.221728 6.383482 7.831530 10.053605 3.485251 38 H 3.781994 2.024130 4.125282 9.690071 1.926925 39 H 5.189270 3.556998 4.898075 11.383601 2.705870 40 H 7.565886 5.763474 5.182578 15.000248 4.704875 41 H 7.498181 5.183100 5.600950 13.838219 4.699006 42 H 6.375131 3.221530 2.147717 13.011087 3.913944 43 H 3.347980 7.278401 8.620443 7.726032 5.746745 44 H 7.231652 2.096506 2.143625 12.286177 4.891620 45 H 4.093628 8.313317 9.966657 5.620305 7.049283 46 H 2.434547 6.011675 8.165350 5.639197 4.812366 47 H 5.827070 9.776216 11.615186 3.481900 8.842570 48 H 4.825739 7.930026 10.131625 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847739 4.481988 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389901 5.858008 4.258090 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813934 20 C 4.709458 4.805668 2.431492 4.633048 6.124048 21 C 4.792729 2.523679 3.431079 5.994751 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049088 5.067988 2.784303 5.161344 6.495272 24 C 4.917639 5.528272 6.988321 5.287378 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154757 26 C 6.146769 6.635928 8.274187 6.575660 4.716038 27 C 5.187958 5.823422 7.003797 5.292697 4.105375 28 C 7.332083 7.776324 9.373386 7.633560 5.959289 29 C 6.545843 7.093217 8.268653 6.555642 5.487094 30 C 7.507947 7.980719 9.375634 7.629161 6.285987 31 C 8.879505 9.308840 10.672513 8.926970 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621310 34 H 2.715228 1.085616 2.893407 4.194195 3.008205 35 H 2.151777 4.155422 3.522555 1.086930 2.716076 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752024 3.734433 39 H 3.712555 3.898038 2.124242 3.552335 4.882934 40 H 5.155587 5.039704 3.415712 5.652005 6.463821 41 H 5.584104 5.719307 3.413945 5.321581 6.972911 42 H 4.942926 2.859630 3.754558 6.230479 5.511264 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211630 7.009793 45 H 6.334675 6.778899 8.536801 6.902032 4.844268 46 H 4.531229 5.256035 6.165896 4.509337 3.695565 47 H 8.270656 8.661520 10.351788 8.615390 6.853900 48 H 7.004954 7.550315 8.521473 6.865172 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742099 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185167 6.825057 4.135124 4.807212 22 C 6.627502 7.217571 1.368473 7.980935 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711504 1.466544 9.225499 9.080083 25 C 4.523831 4.143245 7.337626 5.119455 4.774765 26 C 9.087277 9.062018 2.503305 10.448240 10.429217 27 C 8.077983 7.488744 2.473293 9.367048 8.854536 28 C 10.277129 10.048689 3.768772 11.628326 11.426182 29 C 9.392895 8.650048 3.749521 10.663365 10.002918 30 C 10.419165 9.869256 4.258906 11.731105 11.237906 31 C 11.761240 11.082808 5.685943 13.057177 12.439404 32 H 2.761578 3.824059 4.306196 3.977800 4.789451 33 H 4.117272 4.454050 3.617667 5.440106 5.704797 34 H 2.947996 4.202088 4.637294 4.235029 5.204271 35 H 4.566876 3.786213 4.039146 5.583883 4.947042 36 H 3.394653 2.931276 5.316833 4.169762 3.784816 37 H 4.568015 4.564954 4.303042 5.521095 5.514576 38 H 3.952273 2.851353 4.887856 4.999288 4.159765 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345650 4.694974 7.053570 4.010632 5.209786 43 H 7.539525 8.249241 2.209788 8.884443 9.510190 44 H 5.392086 4.657558 8.076705 5.859170 5.171175 45 H 9.207921 9.452222 2.733506 10.575138 10.796886 46 H 7.318927 6.535605 2.657481 8.560202 7.886827 47 H 11.204511 11.073746 4.641905 12.566112 12.451271 48 H 9.732033 8.733670 4.614226 10.944492 10.048947 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762309 8.797954 0.000000 24 C 7.878576 2.532867 9.734273 0.000000 25 C 2.085930 7.652776 5.207256 8.105102 0.000000 26 C 8.906063 3.021466 11.032091 1.398743 9.206081 27 C 8.104364 3.763967 9.682222 1.398494 7.991893 28 C 9.983143 4.400942 12.126403 2.417226 10.079475 29 C 9.272596 4.943520 10.907279 2.417658 8.979580 30 C 10.153706 5.204282 12.074607 2.792577 9.980230 31 C 11.406180 6.607972 13.338697 4.219634 11.089597 32 H 4.768567 4.223063 4.824135 5.677384 5.909249 33 H 3.240420 3.776887 6.089427 4.642012 3.879258 34 H 2.643291 4.396708 5.189318 5.919735 4.126104 35 H 6.313292 4.840970 5.711877 4.818381 6.491325 36 H 5.974600 5.788528 4.304078 6.340356 6.423947 37 H 6.864766 4.694049 5.912771 5.331812 7.509857 38 H 3.744704 5.587414 5.047729 5.585461 3.223570 39 H 4.672188 7.181955 3.363874 7.314766 4.223454 40 H 4.584978 8.497376 2.156068 9.953543 5.815332 41 H 5.640013 9.352902 2.136454 9.738873 5.285550 42 H 1.077141 6.814439 4.892902 8.220879 3.142381 43 H 7.503665 1.076251 9.764925 2.938961 8.436310 44 H 3.126614 8.501062 5.733567 8.715818 1.076988 45 H 9.008640 2.724177 11.278828 2.156086 9.527902 46 H 7.515220 4.023431 8.777868 2.138730 7.299209 47 H 10.822132 5.060444 13.114497 3.397066 10.976566 48 H 9.635630 5.881500 11.055419 3.397676 9.127187 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489071 8.365824 33 H 5.695714 4.976474 6.799529 6.207594 7.024770 34 H 6.917450 6.425244 8.151042 7.736702 8.517253 35 H 6.166100 4.570982 7.090865 5.751038 6.917361 36 H 7.647260 6.265177 8.686717 7.492939 8.623364 37 H 6.512471 5.468176 7.586728 6.707493 7.675709 38 H 6.887042 5.273186 7.747545 6.349467 7.517193 39 H 8.693803 6.914009 9.572507 7.983098 9.260649 40 H 11.119432 10.200983 12.348085 11.524665 12.538536 41 H 11.113134 9.380816 12.035430 10.449417 11.737688 42 H 9.182985 8.602491 10.339674 9.826345 10.637051 43 H 2.913324 4.307048 4.246299 5.305726 5.284606 44 H 9.819665 8.462146 10.591203 9.341059 10.375158 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341724 3.322686 0.000000 34 H 9.886194 2.565254 1.773228 0.000000 35 H 8.152846 3.051508 4.234166 4.681990 0.000000 36 H 9.892023 2.505137 4.715655 4.516773 1.771068 37 H 8.973444 2.479928 4.891427 4.823016 1.768440 38 H 8.687987 4.021712 2.538027 3.479887 3.448040 39 H 10.405962 4.269853 4.487347 4.652022 3.446322 40 H 13.891120 4.515129 6.118417 4.702040 6.468380 41 H 12.874680 5.757674 6.553066 6.206236 5.492554 42 H 11.935939 4.685963 3.633570 2.541752 6.704946 43 H 6.618127 5.157120 4.593352 5.157132 5.899027 44 H 11.396497 6.843620 4.766000 5.174036 7.100782 45 H 4.570972 6.836607 5.865854 6.895586 6.650209 46 H 4.586522 5.539877 4.524838 5.958683 3.686555 47 H 2.666466 8.938910 7.668183 8.969826 8.116806 48 H 2.667199 8.010821 6.718743 8.293264 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789100 0.000000 39 H 3.046407 4.599157 2.390657 0.000000 40 H 4.994814 6.192371 5.970176 4.938495 0.000000 41 H 4.430764 6.196505 4.715916 2.495081 4.285203 42 H 6.209646 6.989639 4.556368 5.338335 4.225034 43 H 6.830799 5.667518 6.562441 8.233635 9.334846 44 H 7.100688 8.264438 3.741263 4.581388 6.583569 45 H 7.981679 6.759170 7.385362 9.195624 11.159101 46 H 5.409170 4.819038 4.404667 5.906515 9.444260 47 H 9.681140 8.514743 8.760344 10.623429 13.249249 48 H 7.714053 7.088335 6.465680 7.962736 11.861755 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391720 7.460994 0.000000 44 H 5.482561 4.154860 9.288153 0.000000 45 H 11.553780 9.165596 2.252286 10.218997 0.000000 46 H 8.366587 8.073557 4.772863 7.742003 4.281010 47 H 13.082169 11.133672 4.696172 11.496057 2.449883 48 H 10.389579 10.275596 6.323405 9.379093 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951966790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553726233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003319 -0.000002002 2 9 0.000000359 -0.000003681 -0.000000982 3 9 0.000000409 -0.000000266 -0.000000844 4 8 -0.000000216 0.000001341 0.000000644 5 7 -0.000000663 -0.000001963 0.000003255 6 7 0.000000266 0.000000242 -0.000001482 7 7 -0.000000915 -0.000000338 0.000003653 8 7 -0.000001162 -0.000002776 0.000005199 9 7 -0.000000257 0.000005431 0.000000848 10 6 0.000000209 -0.000000260 -0.000000089 11 6 0.000000470 -0.000000717 -0.000001948 12 6 -0.000000209 -0.000002020 0.000001328 13 6 0.000000180 -0.000000301 -0.000000177 14 6 0.000000814 0.000001004 -0.000003355 15 6 0.000000548 -0.000001096 -0.000001866 16 6 -0.000000046 -0.000002080 -0.000000700 17 6 -0.000000151 0.000001376 -0.000000235 18 6 0.000000183 -0.000000611 -0.000001308 19 6 0.000000425 -0.000001997 -0.000000995 20 6 -0.000000043 0.000001370 -0.000000181 21 6 -0.000001094 -0.000002904 0.000003700 22 6 0.000000434 -0.000002588 -0.000001505 23 6 0.000000050 -0.000000333 -0.000000748 24 6 0.000000253 0.000000731 -0.000000822 25 6 -0.000001309 -0.000000405 0.000005518 26 6 0.000000326 0.000000027 -0.000000715 27 6 0.000000094 0.000002648 -0.000000600 28 6 0.000000137 0.000001309 -0.000000540 29 6 0.000000018 0.000003804 0.000000142 30 6 0.000000039 0.000003196 -0.000000076 31 6 -0.000000792 0.000004309 0.000000716 32 1 0.000000709 -0.000001953 -0.000002599 33 1 -0.000000356 -0.000001676 0.000001747 34 1 -0.000000091 -0.000003420 0.000000731 35 1 0.000000614 0.000002295 -0.000002742 36 1 0.000000827 0.000001351 -0.000003428 37 1 0.000001118 0.000000762 -0.000004679 38 1 -0.000000584 0.000001517 0.000001963 39 1 -0.000000127 0.000002668 0.000000326 40 1 0.000000441 -0.000003337 -0.000001371 41 1 -0.000000052 0.000002702 -0.000000035 42 1 -0.000000537 -0.000004536 0.000002973 43 1 0.000000516 -0.000003478 -0.000001607 44 1 -0.000001546 0.000000332 0.000006357 45 1 0.000000332 -0.000001429 -0.000001207 46 1 -0.000000004 0.000003083 -0.000000341 47 1 0.000000031 0.000000716 -0.000000391 48 1 -0.000000300 0.000005266 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000081 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= 3.32D-11 DEPred=-8.80D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00118 0.00215 0.00311 0.00397 0.00610 Eigenvalues --- 0.00738 0.00987 0.01389 0.01481 0.01602 Eigenvalues --- 0.01791 0.01864 0.01943 0.02118 0.02121 Eigenvalues --- 0.02180 0.02188 0.02201 0.02225 0.02232 Eigenvalues --- 0.02234 0.02246 0.02256 0.02278 0.02286 Eigenvalues --- 0.02302 0.02316 0.02325 0.02334 0.02480 Eigenvalues --- 0.02513 0.02549 0.03140 0.03702 0.03972 Eigenvalues --- 0.04680 0.04923 0.05219 0.05601 0.05675 Eigenvalues --- 0.05760 0.06002 0.06189 0.06482 0.06746 Eigenvalues --- 0.07750 0.08320 0.08490 0.09251 0.12636 Eigenvalues --- 0.15067 0.15307 0.15658 0.15979 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16027 Eigenvalues --- 0.16054 0.16066 0.16118 0.16824 0.17036 Eigenvalues --- 0.18343 0.19652 0.20391 0.21990 0.22285 Eigenvalues --- 0.22845 0.22902 0.23336 0.24045 0.24175 Eigenvalues --- 0.24530 0.24724 0.24913 0.24965 0.25081 Eigenvalues --- 0.25135 0.25623 0.25998 0.27390 0.27526 Eigenvalues --- 0.29112 0.29415 0.29589 0.30643 0.32268 Eigenvalues --- 0.32681 0.33198 0.33739 0.34900 0.34967 Eigenvalues --- 0.35013 0.35118 0.35293 0.35565 0.35880 Eigenvalues --- 0.35936 0.35952 0.35971 0.36002 0.36043 Eigenvalues --- 0.36142 0.36243 0.36470 0.36505 0.36552 Eigenvalues --- 0.37055 0.41723 0.42599 0.42937 0.43432 Eigenvalues --- 0.43843 0.44790 0.45725 0.46014 0.46515 Eigenvalues --- 0.47169 0.47384 0.47859 0.48163 0.48420 Eigenvalues --- 0.48664 0.49260 0.49564 0.50379 0.52614 Eigenvalues --- 0.53585 0.53800 0.56220 0.57070 0.61241 Eigenvalues --- 0.65619 0.66298 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.06985492D-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: 0.23907 0.76093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003001 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 -0.00000 0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.92894 0.00000 -0.00000 0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 0.00000 -0.00000 1.98665 A37 2.11787 0.00000 -0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 -0.00000 0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 -0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 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-3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-3.605294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575599 2.602846 2 9 0 -3.555521 -0.939197 1.736264 3 9 0 -6.925957 -0.954089 -1.501478 4 8 0 -0.782204 0.310134 -1.217511 5 7 0 -2.177663 1.986195 0.806232 6 7 0 1.561674 -1.046290 0.238710 7 7 0 -1.968576 2.726224 -0.303390 8 7 0 -3.789728 3.459422 0.799827 9 7 0 8.652808 0.785395 -1.743773 10 6 0 -1.501966 -0.187022 -0.117409 11 6 0 -0.865045 -1.549575 0.272171 12 6 0 -1.371995 0.812380 1.051565 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773326 -2.476916 -0.936296 15 6 0 0.490030 -1.368823 0.889341 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408110 -0.224613 -1.795767 18 6 0 2.653996 -0.937603 1.067524 19 6 0 -5.261121 -0.958812 0.142353 20 6 0 -4.735914 -0.409048 -2.155706 21 6 0 -3.272565 2.426765 1.439574 22 6 0 2.394061 -1.187725 2.387597 23 6 0 -5.639508 -0.773206 -1.175259 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960304 3.596859 -0.258801 26 6 0 5.119907 -0.547972 1.251936 27 6 0 4.023270 -0.240670 -0.870658 28 6 0 6.329636 -0.198274 0.684507 29 6 0 5.228537 0.109745 -1.449162 30 6 0 6.390546 0.133370 -0.673019 31 6 0 7.638639 0.493287 -1.263963 32 1 0 -1.521600 -1.989186 1.023952 33 1 0 -0.327888 1.109793 1.131715 34 1 0 -1.694870 0.379522 1.993343 35 1 0 -0.095317 -2.053749 -1.672945 36 1 0 -1.753106 -2.610047 -1.391963 37 1 0 -0.396280 -3.451826 -0.632665 38 1 0 -1.016351 1.248814 -1.307195 39 1 0 -2.679270 0.054709 -2.541713 40 1 0 -5.972493 -1.239941 0.903181 41 1 0 -5.070491 -0.274790 -3.173318 42 1 0 -3.641621 1.975393 2.345275 43 1 0 3.068411 -1.165628 3.226095 44 1 0 -3.080713 4.355178 -1.014021 45 1 0 5.090453 -0.809645 2.300148 46 1 0 3.118784 -0.260819 -1.459953 47 1 0 7.229059 -0.182754 1.282653 48 1 0 5.277274 0.366135 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943232 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074773 4.847750 7 N 5.856300 4.484852 6.289336 2.842637 1.350046 8 N 7.009572 4.503290 5.883113 4.799257 2.183849 9 N 9.330413 12.811252 15.677450 9.461621 11.191226 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546218 2.881775 6.362778 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153044 6.363435 2.801216 4.992788 15 C 1.744155 4.155520 7.802877 2.979313 4.287148 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245423 9.918445 4.311114 5.653476 19 C 6.516562 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588564 21 C 5.786589 3.390840 5.781630 4.212140 1.339416 22 C 1.711089 5.990286 10.101596 5.032797 5.785770 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062505 5.106275 6.648244 25 C 6.974704 4.991030 6.162936 4.057808 2.083522 26 C 4.695919 8.697740 12.363214 6.455186 7.737905 27 C 4.961598 8.045002 10.990564 4.849358 6.798710 28 C 6.066681 9.968525 13.455874 7.379324 8.784125 29 C 6.276376 9.402494 12.201074 6.018540 7.966157 30 C 6.750103 10.289767 13.386492 7.195558 8.890182 31 C 8.173335 11.677440 14.638264 8.422963 10.142695 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243314 3.870588 7.397826 2.522839 2.072603 34 H 3.182728 2.295024 6.430908 3.338766 2.055168 35 H 4.383062 4.983768 6.920715 2.503433 5.177222 36 H 4.821981 3.978222 5.432549 3.082295 5.112510 37 H 3.909378 4.680377 7.044871 3.826660 5.900493 38 H 5.133778 4.527408 6.309831 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897562 40 H 6.933892 2.574146 2.602535 5.817144 4.981775 41 H 8.296691 5.180788 2.588291 4.749392 5.414547 42 H 5.646892 2.978782 5.845190 4.862386 2.124133 43 H 2.443596 6.793184 11.058124 6.062240 6.581111 44 H 7.928742 5.984975 6.573571 4.656923 3.121043 45 H 4.426279 8.665311 12.604259 6.936565 7.929314 46 H 4.887391 7.431175 10.068723 3.949997 6.183609 47 H 6.765478 10.820588 14.446827 8.406788 9.665284 48 H 7.096327 9.881667 12.314788 6.193457 8.313583 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587456 10.892902 12.978330 0.000000 10 C 3.201726 2.956233 4.401333 10.330058 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566763 2.419630 3.593833 10.407273 1.543436 13 C 4.633331 3.283987 4.146960 11.748509 1.526391 14 C 2.979858 5.376045 6.881346 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074037 4.241497 12.865160 2.558287 17 C 5.432587 3.606505 4.522704 12.103246 2.540017 18 C 1.375469 6.055675 7.805580 6.845281 4.386280 19 C 6.824036 4.961757 4.702985 14.149105 3.846347 20 C 6.767490 4.573748 4.959386 13.448207 3.829148 21 C 6.072400 2.197268 1.320271 12.451599 3.520099 22 C 2.308807 6.449264 7.896597 7.754569 4.738722 23 C 7.343766 5.146058 5.023723 14.388285 4.310675 24 C 2.447193 6.821729 8.732743 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040509 4.057647 26 C 3.733092 7.961532 9.779837 4.820117 6.771602 27 C 2.817654 6.710177 8.804780 4.821593 5.576602 28 C 4.863264 8.853753 10.760742 3.501610 7.872559 29 C 4.198954 7.743202 9.879646 3.502704 6.867409 30 C 5.053796 8.759819 10.810637 2.586403 7.918529 31 C 6.446536 9.909959 11.986024 1.159346 9.237319 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002764 2.713712 4.197052 9.435390 2.149534 34 H 3.964436 3.294982 3.911355 11.009324 2.193959 35 H 2.723053 5.313465 7.082255 9.197578 2.807672 36 H 4.011508 5.450432 6.766849 10.951522 2.749294 37 H 3.221720 6.383481 7.831531 10.053586 3.485251 38 H 3.782001 2.024129 4.125283 9.690098 1.926924 39 H 5.189273 3.556989 4.898070 11.383612 2.705870 40 H 7.565890 5.763474 5.182582 15.000259 4.704875 41 H 7.498183 5.183092 5.600944 13.838227 4.699006 42 H 6.375143 3.221530 2.147717 13.011125 3.913946 43 H 3.347980 7.278394 8.620438 7.726032 5.746741 44 H 7.231663 2.096506 2.143625 12.286229 4.891619 45 H 4.093631 8.313283 9.966620 5.620304 7.049272 46 H 2.434546 6.011763 8.165436 5.639197 4.812401 47 H 5.827072 9.776204 11.615172 3.481900 8.842566 48 H 4.825738 7.930113 10.131715 3.483991 7.206188 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431080 5.994752 5.372743 22 C 3.902273 4.468622 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495273 24 C 4.917639 5.528287 6.988327 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635925 8.274185 6.575666 4.716039 27 C 5.187958 5.823465 7.003814 5.292678 4.105376 28 C 7.332085 7.776328 9.373388 7.633563 5.959290 29 C 6.545843 7.093261 8.268672 6.555624 5.487095 30 C 7.507948 7.980745 9.375645 7.629152 6.285987 31 C 8.879506 9.308868 10.672525 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754560 6.230480 5.511267 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778877 8.536793 6.902048 4.844269 46 H 4.531229 5.256099 6.165922 4.509304 3.695566 47 H 8.270658 8.661514 10.351785 8.615397 6.853901 48 H 7.004954 7.550373 8.521498 6.865144 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185165 6.825065 4.135127 4.807210 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523833 4.143240 7.337633 5.119456 4.774760 26 C 9.087277 9.062016 2.503305 10.448240 10.429215 27 C 8.077999 7.488758 2.473293 9.367062 8.854547 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392912 8.650063 3.749522 10.663380 10.002931 30 C 10.419175 9.869264 4.258906 11.731114 11.237913 31 C 11.761252 11.082818 5.685943 13.057187 12.439412 32 H 2.761578 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637304 4.235027 5.204268 35 H 4.566874 3.786214 4.039143 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345656 4.694974 7.053579 4.010637 5.209786 43 H 7.539526 8.249239 2.209788 8.884445 9.510189 44 H 5.392088 4.657553 8.076711 5.859170 5.171169 45 H 9.207914 9.452215 2.733507 10.575133 10.796880 46 H 7.318951 6.535628 2.657481 8.560222 7.886845 47 H 11.204509 11.073743 4.641905 12.566111 12.451269 48 H 9.732056 8.733692 4.614226 10.944512 10.048965 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762309 8.797954 0.000000 24 C 7.878594 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207254 8.105120 0.000000 26 C 8.906057 3.021464 11.032090 1.398743 9.206072 27 C 8.104418 3.763969 9.682234 1.398494 7.991953 28 C 9.983147 4.400941 12.126405 2.417226 10.079477 29 C 9.272654 4.943521 10.907292 2.417659 8.979646 30 C 10.153739 5.204282 12.074615 2.792577 9.980267 31 C 11.406219 6.607972 13.338706 4.219634 11.089640 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642031 3.879259 34 H 2.643291 4.396710 5.189315 5.919752 4.126104 35 H 6.313294 4.840971 5.711877 4.818376 6.491327 36 H 5.974600 5.788529 4.304076 6.340352 6.423946 37 H 6.864767 4.694054 5.912770 5.331804 7.509857 38 H 3.744705 5.587408 5.047727 5.585471 3.223570 39 H 4.672184 7.181952 3.363874 7.314770 4.223446 40 H 4.584982 8.497379 2.156068 9.953548 5.815335 41 H 5.640010 9.352901 2.136455 9.738875 5.285543 42 H 1.077141 6.814438 4.892904 8.220896 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501055 5.733564 8.715836 1.076988 45 H 9.008608 2.724174 11.278823 2.156086 9.527864 46 H 7.515298 4.023434 8.777886 2.138731 7.299299 47 H 10.822121 5.060442 13.114495 3.397066 10.976551 48 H 9.635709 5.881502 11.055437 3.397676 9.127282 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695710 4.976528 6.799534 6.207647 7.024801 34 H 6.917450 6.425283 8.151049 7.736742 8.517278 35 H 6.166105 4.570960 7.090867 5.751018 6.917352 36 H 7.647265 6.265159 8.686719 7.492921 8.623357 37 H 6.512481 5.468143 7.586732 6.707460 7.675693 38 H 6.887035 5.273226 7.747546 6.349509 7.517215 39 H 8.693800 6.914024 9.572507 7.983114 9.260657 40 H 11.119433 10.200996 12.348088 11.524679 12.538545 41 H 11.113132 9.380826 12.035430 10.449428 11.737694 42 H 9.182980 8.602541 10.339678 9.826398 10.637082 43 H 2.913320 4.307051 4.246297 5.305728 5.284606 44 H 9.819655 8.462208 10.591204 9.341129 10.375196 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341757 3.322684 0.000000 34 H 9.886221 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973426 2.479928 4.891429 4.823016 1.768440 38 H 8.688012 4.021712 2.538029 3.479887 3.448042 39 H 10.405972 4.269857 4.487346 4.652020 3.446326 40 H 13.891130 4.515130 6.118418 4.702040 6.468377 41 H 12.874687 5.757678 6.553064 6.206233 5.492556 42 H 11.935975 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593345 5.157132 5.899028 44 H 11.396543 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836610 5.865825 6.895568 6.650224 46 H 4.586521 5.539874 4.524917 5.958738 3.686517 47 H 2.666466 8.938912 7.668175 8.969823 8.116814 48 H 2.667199 8.010818 6.718812 8.293316 5.949836 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715912 2.495081 4.285203 42 H 6.209646 6.989640 4.556369 5.338333 4.225041 43 H 6.830801 5.667523 6.562434 8.233631 9.334849 44 H 7.100687 8.264438 3.741262 4.581380 6.583571 45 H 7.981694 6.759198 7.385340 9.195615 11.159097 46 H 5.409141 4.818984 4.404733 5.906539 9.444279 47 H 9.681147 8.514756 8.760336 10.623425 13.249249 48 H 7.714027 7.088289 6.465739 7.962759 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391718 7.460991 0.000000 44 H 5.482552 4.154861 9.288145 0.000000 45 H 11.553774 9.165565 2.252278 10.218957 0.000000 46 H 8.366603 8.073629 4.772868 7.742097 4.281010 47 H 13.082166 11.133662 4.696168 11.496040 2.449882 48 H 10.389595 10.275668 6.323408 9.379194 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945634593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547394074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 761. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000617 -0.000003404 -0.000002122 2 9 0.000000341 -0.000003664 -0.000001046 3 9 0.000000172 -0.000000300 -0.000000916 4 8 -0.000000218 0.000001467 0.000000616 5 7 -0.000000569 -0.000001838 0.000002857 6 7 0.000000355 0.000000209 -0.000001379 7 7 -0.000001112 -0.000000313 0.000004221 8 7 -0.000001269 -0.000002259 0.000005087 9 7 -0.000000337 0.000005452 0.000000860 10 6 -0.000000030 -0.000000345 -0.000000042 11 6 0.000000534 -0.000000674 -0.000001974 12 6 -0.000000303 -0.000001877 0.000001369 13 6 0.000000027 -0.000000362 -0.000000359 14 6 0.000000778 0.000001042 -0.000003302 15 6 0.000000399 -0.000001100 -0.000001786 16 6 0.000000368 -0.000001968 -0.000000772 17 6 0.000000014 0.000001329 0.000000061 18 6 0.000000431 -0.000000578 -0.000001231 19 6 0.000000285 -0.000002033 -0.000000935 20 6 0.000000063 0.000001394 -0.000000253 21 6 -0.000000716 -0.000003307 0.000003692 22 6 0.000000493 -0.000002503 -0.000001691 23 6 0.000000198 -0.000000297 -0.000000726 24 6 0.000000142 0.000000667 -0.000000800 25 6 -0.000001206 -0.000000734 0.000005272 26 6 0.000000195 0.000000008 -0.000000878 27 6 -0.000000004 0.000002607 -0.000000328 28 6 0.000000060 0.000001220 -0.000000419 29 6 -0.000000123 0.000003857 0.000000076 30 6 -0.000000056 0.000003159 0.000000082 31 6 -0.000000343 0.000004388 0.000000544 32 1 0.000000709 -0.000001963 -0.000002594 33 1 -0.000000394 -0.000001714 0.000001715 34 1 -0.000000069 -0.000003383 0.000000733 35 1 0.000000605 0.000002309 -0.000002736 36 1 0.000000817 0.000001344 -0.000003441 37 1 0.000001134 0.000000741 -0.000004683 38 1 -0.000000502 0.000001452 0.000001932 39 1 -0.000000183 0.000002624 0.000000341 40 1 0.000000414 -0.000003338 -0.000001333 41 1 -0.000000085 0.000002689 -0.000000032 42 1 -0.000000661 -0.000004570 0.000003129 43 1 0.000000497 -0.000003468 -0.000001629 44 1 -0.000001598 0.000000358 0.000006392 45 1 0.000000345 -0.000001485 -0.000001213 46 1 -0.000000012 0.000003138 -0.000000361 47 1 0.000000071 0.000000682 -0.000000429 48 1 -0.000000274 0.000005342 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001938 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 0.000000032 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= -2.59D-11 DEPred=-3.61D-11 R= 7.19D-01 Trust test= 7.19D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00123 0.00254 0.00314 0.00347 0.00626 Eigenvalues --- 0.00738 0.00987 0.01377 0.01482 0.01600 Eigenvalues --- 0.01794 0.01869 0.01944 0.02118 0.02122 Eigenvalues --- 0.02180 0.02187 0.02203 0.02224 0.02231 Eigenvalues --- 0.02235 0.02244 0.02256 0.02275 0.02286 Eigenvalues --- 0.02304 0.02317 0.02325 0.02334 0.02477 Eigenvalues --- 0.02514 0.02549 0.03132 0.03712 0.03964 Eigenvalues --- 0.04778 0.04921 0.05204 0.05598 0.05675 Eigenvalues --- 0.05761 0.05987 0.06118 0.06394 0.06587 Eigenvalues --- 0.07719 0.08320 0.08567 0.09242 0.12685 Eigenvalues --- 0.15007 0.15307 0.15647 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16029 Eigenvalues --- 0.16053 0.16075 0.16114 0.16844 0.17050 Eigenvalues --- 0.18275 0.19423 0.20457 0.22002 0.22282 Eigenvalues --- 0.22833 0.22859 0.23333 0.24048 0.24192 Eigenvalues --- 0.24530 0.24732 0.24901 0.24964 0.25076 Eigenvalues --- 0.25144 0.25621 0.26013 0.27351 0.27454 Eigenvalues --- 0.29012 0.29406 0.29542 0.30403 0.32259 Eigenvalues --- 0.32580 0.33202 0.33676 0.34894 0.34967 Eigenvalues --- 0.35018 0.35118 0.35297 0.35562 0.35885 Eigenvalues --- 0.35935 0.35952 0.35979 0.36012 0.36048 Eigenvalues --- 0.36151 0.36217 0.36469 0.36503 0.36521 Eigenvalues --- 0.37108 0.41712 0.42575 0.42928 0.43554 Eigenvalues --- 0.43816 0.44875 0.45641 0.45906 0.46494 Eigenvalues --- 0.47143 0.47373 0.47826 0.48136 0.48402 Eigenvalues --- 0.48689 0.49206 0.49591 0.50408 0.52543 Eigenvalues --- 0.53668 0.53847 0.56138 0.57025 0.60904 Eigenvalues --- 0.65681 0.66321 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.59437026D-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: 0.73296 0.26704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 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 3.29597 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 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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=-4.119730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575600 2.602848 2 9 0 -3.555522 -0.939195 1.736266 3 9 0 -6.925957 -0.954090 -1.501478 4 8 0 -0.782203 0.310132 -1.217511 5 7 0 -2.177662 1.986195 0.806229 6 7 0 1.561673 -1.046290 0.238712 7 7 0 -1.968573 2.726223 -0.303394 8 7 0 -3.789727 3.459423 0.799821 9 7 0 8.652805 0.785400 -1.743774 10 6 0 -1.501965 -0.187023 -0.117408 11 6 0 -0.865045 -1.549576 0.272173 12 6 0 -1.371995 0.812381 1.051564 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773326 -2.476919 -0.936292 15 6 0 0.490030 -1.368824 0.889344 16 6 0 -3.929121 -0.765146 0.447857 17 6 0 -3.408109 -0.224615 -1.795766 18 6 0 2.653996 -0.937604 1.067526 19 6 0 -5.261121 -0.958811 0.142354 20 6 0 -4.735913 -0.409051 -2.155706 21 6 0 -3.272564 2.426767 1.439569 22 6 0 2.394062 -1.187726 2.387599 23 6 0 -5.639508 -0.773206 -1.175259 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960301 3.596859 -0.258807 26 6 0 5.119909 -0.547984 1.251933 27 6 0 4.023266 -0.240657 -0.870654 28 6 0 6.329638 -0.198285 0.684503 29 6 0 5.228532 0.109760 -1.449159 30 6 0 6.390544 0.133373 -0.673019 31 6 0 7.638636 0.493291 -1.263964 32 1 0 -1.521600 -1.989185 1.023956 33 1 0 -0.327888 1.109793 1.131714 34 1 0 -1.694870 0.379525 1.993343 35 1 0 -0.095317 -2.053752 -1.672941 36 1 0 -1.753106 -2.610050 -1.391959 37 1 0 -0.396281 -3.451828 -0.632659 38 1 0 -1.016350 1.248811 -1.307197 39 1 0 -2.679269 0.054705 -2.541713 40 1 0 -5.972493 -1.239939 0.903181 41 1 0 -5.070490 -0.274793 -3.173318 42 1 0 -3.641621 1.975396 2.345270 43 1 0 3.068412 -1.165629 3.226097 44 1 0 -3.080710 4.355177 -1.014028 45 1 0 5.090458 -0.809670 2.300142 46 1 0 3.118778 -0.260796 -1.459946 47 1 0 7.229062 -0.182775 1.282647 48 1 0 5.277266 0.366161 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943235 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074771 4.847748 7 N 5.856302 4.484853 6.289337 2.842636 1.350046 8 N 7.009575 4.503290 5.883112 4.799256 2.183849 9 N 9.330413 12.811250 15.677447 9.461618 11.191221 10 C 3.789585 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546221 2.881775 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311113 5.653476 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786593 3.390840 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032797 5.785772 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617694 11.062504 5.106274 6.648243 25 C 6.974707 4.991030 6.162936 4.057807 2.083522 26 C 4.695920 8.697742 12.363215 6.455187 7.737910 27 C 4.961597 8.044999 10.990560 4.849352 6.798699 28 C 6.066681 9.968527 13.455874 7.379324 8.784128 29 C 6.276376 9.402491 12.201070 6.018534 7.966146 30 C 6.750103 10.289766 13.386490 7.195555 8.890178 31 C 8.173335 11.677438 14.638262 8.422959 10.142690 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243316 3.870588 7.397826 2.522839 2.072603 34 H 3.182731 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920715 2.503433 5.177221 36 H 4.821981 3.978222 5.432549 3.082296 5.112510 37 H 3.909377 4.680377 7.044871 3.826660 5.900493 38 H 5.133779 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646896 2.978782 5.845187 4.862385 2.124133 43 H 2.443596 6.793186 11.058125 6.062240 6.581113 44 H 7.928745 5.984976 6.573572 4.656923 3.121043 45 H 4.426279 8.665316 12.604261 6.936569 7.929325 46 H 4.887390 7.431169 10.068718 3.949986 6.183591 47 H 6.765479 10.820591 14.446828 8.406790 9.665292 48 H 7.096327 9.881662 12.314782 6.193448 8.313566 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892895 12.978323 0.000000 10 C 3.201725 2.956233 4.401333 10.330055 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566762 2.419630 3.593833 10.407269 1.543436 13 C 4.633330 3.283987 4.146960 11.748506 1.526391 14 C 2.979858 5.376045 6.881346 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074038 4.241497 12.865158 2.558287 17 C 5.432586 3.606506 4.522703 12.103243 2.540017 18 C 1.375469 6.055674 7.805580 6.845280 4.386280 19 C 6.824036 4.961758 4.702985 14.149102 3.846347 20 C 6.767489 4.573748 4.959385 13.448203 3.829148 21 C 6.072399 2.197268 1.320271 12.451594 3.520099 22 C 2.308807 6.449265 7.896599 7.754568 4.738723 23 C 7.343766 5.146058 5.023722 14.388282 4.310675 24 C 2.447193 6.821726 8.732742 5.378979 5.498705 25 C 6.500354 1.320424 1.351861 12.040501 4.057646 26 C 3.733091 7.961536 9.779843 4.820117 6.771603 27 C 2.817654 6.710164 8.804768 4.821593 5.576598 28 C 4.863263 8.853756 10.760747 3.501610 7.872560 29 C 4.198954 7.743189 9.879633 3.502703 6.867404 30 C 5.053796 8.759813 10.810633 2.586403 7.918526 31 C 6.446536 9.909952 11.986018 1.159346 9.237317 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002763 2.713712 4.197052 9.435386 2.149534 34 H 3.964436 3.294982 3.911355 11.009321 2.193959 35 H 2.723053 5.313465 7.082254 9.197578 2.807672 36 H 4.011508 5.450432 6.766848 10.951522 2.749294 37 H 3.221721 6.383481 7.831530 10.053588 3.485251 38 H 3.782000 2.024128 4.125282 9.690093 1.926924 39 H 5.189272 3.556989 4.898068 11.383608 2.705870 40 H 7.565889 5.763475 5.182582 15.000257 4.704876 41 H 7.498182 5.183093 5.600943 13.838223 4.699006 42 H 6.375143 3.221530 2.147717 13.011122 3.913945 43 H 3.347980 7.278395 8.620441 7.726032 5.746742 44 H 7.231661 2.096506 2.143625 12.286220 4.891619 45 H 4.093630 8.313294 9.966635 5.620304 7.049276 46 H 2.434546 6.011742 8.165416 5.639197 4.812392 47 H 5.827071 9.776211 11.615182 3.481900 8.842568 48 H 4.825738 7.930093 10.131695 3.483991 7.206181 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528286 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635929 8.274187 6.575663 4.716039 27 C 5.187958 5.823457 7.003810 5.292681 4.105376 28 C 7.332084 7.776331 9.373388 7.633560 5.959290 29 C 6.545843 7.093253 8.268667 6.555627 5.487094 30 C 7.507947 7.980742 9.375642 7.629153 6.285987 31 C 8.879505 9.308864 10.672522 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039705 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230479 5.511268 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334677 6.778886 8.536796 6.902043 4.844269 46 H 4.531229 5.256085 6.165915 4.509311 3.695565 47 H 8.270657 8.661519 10.351787 8.615393 6.853900 48 H 7.004953 7.550361 8.521492 6.865150 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185163 6.825066 4.135126 4.807208 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080085 25 C 4.523833 4.143240 7.337632 5.119456 4.774760 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077996 7.488754 2.473293 9.367058 8.854543 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392909 8.650059 3.749522 10.663376 10.002927 30 C 10.419173 9.869261 4.258906 11.731113 11.237911 31 C 11.761250 11.082815 5.685943 13.057185 12.439409 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786214 4.039142 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694972 7.053580 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657553 8.076710 5.859171 5.171169 45 H 9.207917 9.452217 2.733507 10.575136 10.796882 46 H 7.318945 6.535621 2.657481 8.560216 7.886839 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732050 8.733685 4.614226 10.944507 10.048959 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878593 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207254 8.105118 0.000000 26 C 8.906063 3.021465 11.032091 1.398743 9.206077 27 C 8.104407 3.763968 9.682231 1.398494 7.991940 28 C 9.983151 4.400942 12.126405 2.417226 10.079480 29 C 9.272643 4.943521 10.907288 2.417659 8.979632 30 C 10.153735 5.204282 12.074613 2.792577 9.980261 31 C 11.406214 6.607972 13.338703 4.219633 11.089633 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642030 3.879259 34 H 2.643291 4.396712 5.189315 5.919751 4.126104 35 H 6.313293 4.840970 5.711876 4.818376 6.491326 36 H 5.974599 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694053 5.912770 5.331805 7.509857 38 H 3.744704 5.587408 5.047727 5.585469 3.223569 39 H 4.672182 7.181952 3.363874 7.314768 4.223446 40 H 4.584982 8.497380 2.156068 9.953548 5.815335 41 H 5.640008 9.352901 2.136455 9.738874 5.285542 42 H 1.077141 6.814441 4.892902 8.220896 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501056 5.733564 8.715832 1.076988 45 H 9.008621 2.724175 11.278826 2.156086 9.527877 46 H 7.515280 4.023433 8.777880 2.138731 7.299277 47 H 10.822130 5.060442 13.114496 3.397066 10.976559 48 H 9.635692 5.881501 11.055431 3.397676 9.127260 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695715 4.976518 6.799538 6.207638 7.024798 34 H 6.917454 6.425277 8.151052 7.736736 8.517276 35 H 6.166102 4.570964 7.090864 5.751021 6.917352 36 H 7.647262 6.265162 8.686717 7.492924 8.623357 37 H 6.512477 5.468150 7.586728 6.707466 7.675695 38 H 6.887038 5.273216 7.747547 6.349499 7.517211 39 H 8.693801 6.914019 9.572506 7.983109 9.260654 40 H 11.119434 10.200993 12.348089 11.524676 12.538544 41 H 11.113132 9.380822 12.035429 10.449424 11.737691 42 H 9.182987 8.602532 10.339683 9.826388 10.637079 43 H 2.913322 4.307050 4.246297 5.305728 5.284606 44 H 9.819660 8.462193 10.591207 9.341113 10.375189 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341754 3.322684 0.000000 34 H 9.886219 2.565253 1.773227 0.000000 35 H 8.152836 3.051509 4.234171 4.681992 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973428 2.479928 4.891429 4.823016 1.768440 38 H 8.688007 4.021712 2.538029 3.479886 3.448042 39 H 10.405968 4.269857 4.487346 4.652020 3.446326 40 H 13.891129 4.515131 6.118418 4.702040 6.468377 41 H 12.874683 5.757678 6.553064 6.206233 5.492555 42 H 11.935972 4.685965 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593347 5.157135 5.899027 44 H 11.396535 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865836 6.895577 6.650218 46 H 4.586521 5.539874 4.524900 5.958727 3.686525 47 H 2.666466 8.938911 7.668181 8.969829 8.116809 48 H 2.667199 8.010818 6.718799 8.293306 5.949841 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715912 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225040 43 H 6.830800 5.667522 6.562435 8.233632 9.334850 44 H 7.100686 8.264437 3.741262 4.581379 6.583572 45 H 7.981689 6.759189 7.385346 9.195617 11.159101 46 H 5.409147 4.818997 4.404716 5.906531 9.444274 47 H 9.681143 8.514750 8.760339 10.623425 13.249251 48 H 7.714032 7.088299 6.465725 7.962751 11.861770 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482552 4.154861 9.288146 0.000000 45 H 11.553775 9.165579 2.252280 10.218970 0.000000 46 H 8.366597 8.073613 4.772866 7.742073 4.281010 47 H 13.082166 11.133671 4.696169 11.496048 2.449882 48 H 10.389588 10.275653 6.323408 9.379170 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946714783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548474248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 5.24D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1605 855. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000610 -0.000003400 -0.000002077 2 9 0.000000364 -0.000003667 -0.000001024 3 9 0.000000240 -0.000000293 -0.000000901 4 8 -0.000000188 0.000001425 0.000000607 5 7 -0.000000678 -0.000001902 0.000003005 6 7 0.000000356 0.000000192 -0.000001372 7 7 -0.000000978 -0.000000251 0.000004046 8 7 -0.000001181 -0.000002442 0.000005119 9 7 -0.000000425 0.000005424 0.000000899 10 6 0.000000038 -0.000000366 -0.000000067 11 6 0.000000510 -0.000000673 -0.000001997 12 6 -0.000000280 -0.000001951 0.000001338 13 6 0.000000079 -0.000000348 -0.000000273 14 6 0.000000784 0.000001041 -0.000003297 15 6 0.000000493 -0.000001076 -0.000001815 16 6 0.000000242 -0.000001992 -0.000000755 17 6 -0.000000044 0.000001337 -0.000000042 18 6 0.000000337 -0.000000568 -0.000001288 19 6 0.000000303 -0.000002024 -0.000000987 20 6 0.000000012 0.000001382 -0.000000226 21 6 -0.000000823 -0.000003122 0.000003702 22 6 0.000000488 -0.000002523 -0.000001656 23 6 0.000000179 -0.000000304 -0.000000705 24 6 0.000000169 0.000000676 -0.000000820 25 6 -0.000001324 -0.000000662 0.000005351 26 6 0.000000157 0.000000012 -0.000000849 27 6 -0.000000017 0.000002591 -0.000000333 28 6 0.000000042 0.000001204 -0.000000283 29 6 -0.000000247 0.000003819 0.000000023 30 6 -0.000000167 0.000003135 0.000000087 31 6 -0.000000021 0.000004478 0.000000402 32 1 0.000000689 -0.000001968 -0.000002580 33 1 -0.000000368 -0.000001702 0.000001713 34 1 -0.000000085 -0.000003392 0.000000748 35 1 0.000000607 0.000002314 -0.000002732 36 1 0.000000803 0.000001342 -0.000003445 37 1 0.000001133 0.000000748 -0.000004681 38 1 -0.000000522 0.000001485 0.000001940 39 1 -0.000000157 0.000002636 0.000000331 40 1 0.000000434 -0.000003336 -0.000001345 41 1 -0.000000075 0.000002695 -0.000000027 42 1 -0.000000621 -0.000004555 0.000003070 43 1 0.000000501 -0.000003465 -0.000001622 44 1 -0.000001580 0.000000345 0.000006386 45 1 0.000000344 -0.000001452 -0.000001209 46 1 0.000000008 0.000003115 -0.000000354 47 1 0.000000108 0.000000716 -0.000000414 48 1 -0.000000251 0.000005322 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000024 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= 1.00D-11 DEPred=-4.12D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00127 0.00225 0.00314 0.00340 0.00604 Eigenvalues --- 0.00741 0.00987 0.01388 0.01478 0.01601 Eigenvalues --- 0.01792 0.01867 0.01945 0.02118 0.02122 Eigenvalues --- 0.02180 0.02188 0.02202 0.02226 0.02232 Eigenvalues --- 0.02234 0.02245 0.02256 0.02275 0.02286 Eigenvalues --- 0.02303 0.02316 0.02325 0.02335 0.02484 Eigenvalues --- 0.02513 0.02549 0.03141 0.03715 0.03971 Eigenvalues --- 0.04722 0.04923 0.05212 0.05600 0.05675 Eigenvalues --- 0.05761 0.05998 0.06167 0.06474 0.06687 Eigenvalues --- 0.07738 0.08296 0.08461 0.09259 0.12679 Eigenvalues --- 0.15008 0.15341 0.15658 0.15982 0.15998 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16029 Eigenvalues --- 0.16052 0.16060 0.16118 0.16829 0.17043 Eigenvalues --- 0.18328 0.19564 0.20309 0.21994 0.22294 Eigenvalues --- 0.22841 0.22902 0.23342 0.24029 0.24167 Eigenvalues --- 0.24531 0.24729 0.24907 0.24964 0.25076 Eigenvalues --- 0.25112 0.25629 0.26011 0.27383 0.27511 Eigenvalues --- 0.29138 0.29448 0.29602 0.30682 0.32282 Eigenvalues --- 0.32705 0.33219 0.33753 0.34901 0.34968 Eigenvalues --- 0.35016 0.35118 0.35298 0.35568 0.35886 Eigenvalues --- 0.35935 0.35956 0.35981 0.36013 0.36048 Eigenvalues --- 0.36149 0.36223 0.36469 0.36503 0.36537 Eigenvalues --- 0.37164 0.41647 0.42551 0.42930 0.43474 Eigenvalues --- 0.43783 0.44849 0.45717 0.45946 0.46623 Eigenvalues --- 0.47159 0.47372 0.47835 0.48138 0.48411 Eigenvalues --- 0.48689 0.49194 0.49609 0.50391 0.52618 Eigenvalues --- 0.53653 0.53832 0.56174 0.57061 0.61285 Eigenvalues --- 0.65594 0.66266 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.77631088D-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= 1.27410538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12507 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00000 -0.00000 -1.01363 D11 1.06095 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0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99781 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90298 D39 1.28848 0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 -0.00000 -1.03908 D58 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84894 -0.00000 0.00000 -0.00002 -0.00002 1.84892 D64 -1.28494 -0.00000 0.00000 -0.00001 -0.00001 -1.28496 D65 -2.27320 -0.00000 0.00000 -0.00002 -0.00002 -2.27321 D66 0.87611 -0.00000 0.00000 -0.00001 -0.00001 0.87609 D67 -0.18247 -0.00000 0.00000 -0.00002 -0.00002 -0.18249 D68 2.96683 -0.00000 0.00000 -0.00001 -0.00001 2.96682 D69 0.00612 -0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05220 -0.00000 0.00000 -0.00005 -0.00005 -3.05225 D90 0.08929 -0.00000 0.00000 -0.00005 -0.00005 0.08924 D91 0.09313 -0.00000 0.00000 -0.00005 -0.00005 0.09308 D92 -3.04856 -0.00000 0.00000 -0.00005 -0.00005 -3.04862 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-8.222355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575580 2.602843 2 9 0 -3.555524 -0.939220 1.736257 3 9 0 -6.925953 -0.954091 -1.501493 4 8 0 -0.782205 0.310153 -1.217499 5 7 0 -2.177677 1.986192 0.806251 6 7 0 1.561678 -1.046287 0.238705 7 7 0 -1.968584 2.726232 -0.303363 8 7 0 -3.789750 3.459411 0.799846 9 7 0 8.652823 0.785354 -1.743783 10 6 0 -1.501968 -0.187015 -0.117403 11 6 0 -0.865041 -1.549569 0.272167 12 6 0 -1.372006 0.812379 1.051578 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773320 -2.476902 -0.936306 15 6 0 0.490033 -1.368815 0.889337 16 6 0 -3.929121 -0.765158 0.447849 17 6 0 -3.408108 -0.224596 -1.795766 18 6 0 2.653999 -0.937595 1.067521 19 6 0 -5.261121 -0.958826 0.142341 20 6 0 -4.735911 -0.409033 -2.155710 21 6 0 -3.272587 2.426751 1.439587 22 6 0 2.394062 -1.187707 2.387595 23 6 0 -5.639505 -0.773206 -1.175269 24 6 0 3.949914 -0.572971 0.485797 25 6 0 -2.960318 3.596862 -0.258774 26 6 0 5.119903 -0.547924 1.251944 27 6 0 4.023286 -0.240725 -0.870675 28 6 0 6.329635 -0.198237 0.684513 29 6 0 5.228556 0.109679 -1.449182 30 6 0 6.390556 0.133350 -0.673027 31 6 0 7.638652 0.493255 -1.263973 32 1 0 -1.521594 -1.989187 1.023946 33 1 0 -0.327901 1.109794 1.131735 34 1 0 -1.694883 0.379513 1.993352 35 1 0 -0.095316 -2.053726 -1.672954 36 1 0 -1.753101 -2.610035 -1.391972 37 1 0 -0.396269 -3.451811 -0.632682 38 1 0 -1.016353 1.248833 -1.307175 39 1 0 -2.679268 0.054737 -2.541708 40 1 0 -5.972492 -1.239966 0.903164 41 1 0 -5.070486 -0.274764 -3.173321 42 1 0 -3.641648 1.975369 2.345281 43 1 0 3.068411 -1.165609 3.226094 44 1 0 -3.080725 4.355187 -1.013989 45 1 0 5.090441 -0.809550 2.300167 46 1 0 3.118807 -0.260909 -1.459980 47 1 0 7.229050 -0.182680 1.282669 48 1 0 5.277301 0.366024 -2.497581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524666 4.239918 6.278902 0.000000 5 N 4.943217 3.364730 6.042936 2.975233 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847763 7 N 5.856282 4.484860 6.289340 2.842636 1.350046 8 N 7.009559 4.503296 5.883105 4.799253 2.183849 9 N 9.330414 12.811268 15.677457 9.461635 11.191265 10 C 3.789576 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546204 2.881776 6.362776 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823629 14 C 3.953803 4.153037 6.363433 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979310 4.287150 16 C 5.207229 1.352726 3.580033 3.719242 3.281148 17 C 6.196124 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245429 9.918447 4.311112 5.653484 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588559 21 C 5.786578 3.390844 5.781620 4.212137 1.339416 22 C 1.711089 5.990289 10.101597 5.032788 5.785765 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617703 11.062507 5.106278 6.648261 25 C 6.974687 4.991038 6.162937 4.057805 2.083522 26 C 4.695919 8.697742 12.363213 6.455178 7.737897 27 C 4.961599 8.045021 10.990572 4.849382 6.798764 28 C 6.066681 9.968530 13.455874 7.379321 8.784128 29 C 6.276377 9.402514 12.201083 6.018564 7.966213 30 C 6.750104 10.289780 13.386497 7.195569 8.890214 31 C 8.173336 11.677454 14.638270 8.422976 10.142731 32 H 2.790244 2.397225 6.054450 3.295108 4.035031 33 H 3.243294 3.870589 7.397825 2.522840 2.072603 34 H 3.182718 2.295025 6.430905 3.338766 2.055169 35 H 4.383068 4.983762 6.920708 2.503433 5.177221 36 H 4.821986 3.978212 5.432545 3.082301 5.112509 37 H 3.909390 4.680372 7.044871 3.826660 5.900493 38 H 5.133761 4.527411 6.309834 0.971590 2.521694 39 H 6.389509 4.478478 4.487105 2.327577 3.897556 40 H 6.933894 2.574146 2.602535 5.817144 4.981778 41 H 8.296690 5.180788 2.588291 4.749392 5.414542 42 H 5.646886 2.978784 5.845175 4.862382 2.124133 43 H 2.443595 6.793186 11.058125 6.062230 6.581103 44 H 7.928724 5.984984 6.573574 4.656921 3.121043 45 H 4.426278 8.665306 12.604255 6.936547 7.929281 46 H 4.887393 7.431201 10.068736 3.950039 6.183689 47 H 6.765477 10.820589 14.446825 8.406779 9.665272 48 H 7.096329 9.881692 12.314800 6.193492 8.313660 6 7 8 9 10 6 N 0.000000 7 N 5.195045 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892939 12.978377 0.000000 10 C 3.201732 2.956235 4.401331 10.330072 0.000000 11 C 2.478584 4.453259 5.824280 10.005282 1.553703 12 C 3.566777 2.419630 3.593833 10.407304 1.543436 13 C 4.633335 3.283990 4.146956 11.748521 1.526391 14 C 2.979853 5.376047 6.881343 10.007323 2.538722 15 C 1.294515 4.923084 6.452622 8.843354 2.525520 16 C 5.501968 4.074043 4.241498 12.865172 2.558287 17 C 5.432589 3.606505 4.522693 12.103254 2.540017 18 C 1.375469 6.055677 7.805588 6.845281 4.386283 19 C 6.824040 4.961764 4.702984 14.149115 3.846347 20 C 6.767492 4.573748 4.959373 13.448213 3.829148 21 C 6.072415 2.197268 1.320271 12.451644 3.520097 22 C 2.308807 6.449253 7.896593 7.754569 4.738718 23 C 7.343768 5.146062 5.023715 14.388293 4.310674 24 C 2.447194 6.821740 8.732762 5.378980 5.498712 25 C 6.500366 1.320424 1.351861 12.040551 4.057646 26 C 3.733093 7.961516 9.779829 4.820118 6.771598 27 C 2.817654 6.710231 8.804839 4.821594 5.576625 28 C 4.863265 8.853748 10.760745 3.501610 7.872560 29 C 4.198954 7.743260 9.879710 3.502704 6.867431 30 C 5.053797 8.759847 10.810674 2.586403 7.918541 31 C 6.446537 9.909992 11.986067 1.159346 9.237333 32 H 3.318468 4.919017 5.906096 10.903081 2.133281 33 H 3.002781 2.713710 4.197053 9.435426 2.149534 34 H 3.964452 3.294982 3.911355 11.009355 2.193960 35 H 2.723050 5.313465 7.082249 9.197572 2.807671 36 H 4.011505 5.450436 6.766844 10.951515 2.749294 37 H 3.221710 6.383482 7.831528 10.053566 3.485251 38 H 3.782005 2.024128 4.125279 9.690119 1.926925 39 H 5.189275 3.556986 4.898056 11.383619 2.705870 40 H 7.565893 5.763482 5.182584 15.000270 4.704875 41 H 7.498184 5.183091 5.600928 13.838231 4.699006 42 H 6.375160 3.221530 2.147717 13.011172 3.913943 43 H 3.347980 7.278380 8.620433 7.726033 5.746737 44 H 7.231671 2.096506 2.143625 12.286271 4.891620 45 H 4.093634 8.313241 9.966584 5.620304 7.049259 46 H 2.434544 6.011849 8.165523 5.639197 4.812436 47 H 5.827073 9.776183 11.615158 3.481900 8.842562 48 H 4.825737 7.930197 10.131805 3.483992 7.206218 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872476 3.846686 2.481309 0.000000 16 C 3.167767 3.064629 1.389799 3.847731 4.481991 17 C 3.535405 3.650808 1.392152 3.571227 4.869757 18 C 3.659337 4.389917 5.858012 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858846 5.813937 20 C 4.709463 4.805664 2.431492 4.633050 6.124050 21 C 4.792730 2.523679 3.431075 5.994748 5.372747 22 C 3.902273 4.468618 6.135046 4.768925 2.429588 23 C 5.049091 5.067986 2.784303 5.161341 6.495275 24 C 4.917640 5.528303 6.988332 5.287370 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154757 26 C 6.146773 6.635921 8.274183 6.575673 4.716040 27 C 5.187958 5.823510 7.003831 5.292658 4.105376 28 C 7.332087 7.776333 9.373388 7.633567 5.959291 29 C 6.545844 7.093306 8.268688 6.555605 5.487095 30 C 7.507949 7.980771 9.375654 7.629145 6.285988 31 C 8.879508 9.308897 10.672536 8.926952 7.694595 32 H 1.090641 2.805693 2.628633 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715230 1.085616 2.893405 4.194196 3.008215 35 H 2.151777 4.155426 3.522550 1.086930 2.716077 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996382 1.088487 2.727810 38 H 3.216872 2.425015 2.681652 3.752027 3.734428 39 H 3.712561 3.898033 2.124242 3.552344 4.882935 40 H 5.155586 5.039705 3.415712 5.651995 6.463825 41 H 5.584109 5.719301 3.413945 5.321586 6.972913 42 H 4.942927 2.859631 3.754552 6.230476 5.511273 43 H 4.934081 5.325247 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782298 7.211629 7.009791 45 H 6.334681 6.778853 8.536783 6.902066 4.844272 46 H 4.531228 5.256165 6.165948 4.509270 3.695565 47 H 8.270660 8.661507 10.351781 8.615407 6.853902 48 H 7.004953 7.550433 8.521522 6.865116 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614469 6.742101 0.000000 19 C 1.380241 2.780110 7.969035 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406297 4.185154 6.825076 4.135123 4.807198 22 C 6.627504 7.217567 1.368473 7.980938 8.490257 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881471 7.711510 1.466544 9.225509 9.080088 25 C 4.523838 4.143235 7.337636 5.119461 4.774755 26 C 9.087277 9.062012 2.503306 10.448240 10.429212 27 C 8.078015 7.488770 2.473293 9.367075 8.854557 28 C 10.277134 10.048687 3.768772 11.628330 11.426181 29 C 9.392929 8.650076 3.749522 10.663393 10.002941 30 C 10.419185 9.869270 4.258907 11.731123 11.237918 31 C 11.761263 11.082826 5.685944 13.057197 12.439418 32 H 2.761580 3.824068 4.306196 3.977805 4.789461 33 H 4.117273 4.454047 3.617686 5.440106 5.704795 34 H 2.947995 4.202084 4.637317 4.235026 5.204265 35 H 4.566867 3.786211 4.039144 5.583873 4.947038 36 H 3.394640 2.931283 5.316830 4.169750 3.784820 37 H 4.568008 4.564960 4.303035 5.521089 5.514581 38 H 3.952276 2.851352 4.887855 4.999291 4.159765 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345650 4.694961 7.053594 4.010628 5.209770 43 H 7.539527 8.249235 2.209788 8.884446 9.510187 44 H 5.392094 4.657550 8.076712 5.859177 5.171167 45 H 9.207907 9.452205 2.733508 10.575128 10.796872 46 H 7.318974 6.535648 2.657482 8.560241 7.886861 47 H 11.204508 11.073737 4.641905 12.566110 12.451264 48 H 9.732078 8.733711 4.614226 10.944530 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762300 8.797955 0.000000 24 C 7.878614 2.532867 9.734280 0.000000 25 C 2.085930 7.652761 5.207255 8.105134 0.000000 26 C 8.906053 3.021463 11.032089 1.398743 9.206057 27 C 8.104474 3.763970 9.682244 1.398494 7.992010 28 C 9.983153 4.400940 12.126405 2.417226 10.079473 29 C 9.272714 4.943523 10.907303 2.417659 8.979708 30 C 10.153775 5.204283 12.074621 2.792578 9.980299 31 C 11.406260 6.607973 13.338712 4.219634 11.089678 32 H 4.768568 4.223064 4.824142 5.677383 5.909250 33 H 3.240420 3.776874 6.089425 4.642051 3.879258 34 H 2.643291 4.396711 5.189313 5.919770 4.126104 35 H 6.313290 4.840976 5.711870 4.818374 6.491324 36 H 5.974594 5.788531 4.304073 6.340349 6.423946 37 H 6.864764 4.694058 5.912770 5.331794 7.509856 38 H 3.744701 5.587395 5.047730 5.585475 3.223567 39 H 4.672172 7.181948 3.363874 7.314771 4.223437 40 H 4.584981 8.497381 2.156068 9.953554 5.815342 41 H 5.639995 9.352899 2.136454 9.738876 5.285535 42 H 1.077141 6.814442 4.892890 8.220920 3.142381 43 H 7.503659 1.076251 9.764926 2.938962 8.436291 44 H 3.126614 8.501043 5.733567 8.715847 1.076988 45 H 9.008578 2.724171 11.278818 2.156087 9.527821 46 H 7.515379 4.023437 8.777901 2.138731 7.299387 47 H 10.822113 5.060440 13.114492 3.397067 10.976530 48 H 9.635790 5.881504 11.055452 3.397677 9.127372 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114933 8.060057 7.489067 8.365823 33 H 5.695704 4.976583 6.799539 6.207702 7.024832 34 H 6.917451 6.425325 8.151057 7.736785 8.517305 35 H 6.166115 4.570942 7.090873 5.751000 6.917347 36 H 7.647272 6.265144 8.686724 7.492906 8.623351 37 H 6.512490 5.468106 7.586734 6.707424 7.675676 38 H 6.887021 5.273261 7.747539 6.349545 7.517230 39 H 8.693795 6.914036 9.572504 7.983127 9.260662 40 H 11.119434 10.201009 12.348091 11.524693 12.538554 41 H 11.113128 9.380834 12.035427 10.449436 11.737697 42 H 9.182982 8.602596 10.339690 9.826457 10.637120 43 H 2.913318 4.307054 4.246295 5.305731 5.284608 44 H 9.819636 8.462265 10.591197 9.341193 10.375227 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341792 3.322681 0.000000 34 H 9.886252 2.565252 1.773228 0.000000 35 H 8.152830 3.051509 4.234175 4.681994 0.000000 36 H 9.892007 2.505136 4.715657 4.516769 1.771068 37 H 8.973407 2.479928 4.891430 4.823017 1.768440 38 H 8.688030 4.021712 2.538027 3.479886 3.448042 39 H 10.405978 4.269863 4.487345 4.652018 3.446326 40 H 13.891141 4.515132 6.118418 4.702039 6.468369 41 H 12.874691 5.757685 6.553062 6.206230 5.492552 42 H 11.936018 4.685964 3.633570 2.541752 6.704945 43 H 6.618129 5.157119 4.593335 5.157133 5.899033 44 H 11.396581 6.843621 4.765999 5.174036 7.100780 45 H 4.570971 6.836614 5.865794 6.895551 6.650244 46 H 4.586521 5.539870 4.524998 5.958797 3.686481 47 H 2.666467 8.938914 7.668166 8.969822 8.116825 48 H 2.667200 8.010814 6.718884 8.293371 5.949808 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789102 0.000000 39 H 3.046423 4.599168 2.390653 0.000000 40 H 4.994798 6.192362 5.970179 4.938495 0.000000 41 H 4.430772 6.196514 4.715914 2.495081 4.285203 42 H 6.209638 6.989637 4.556365 5.338321 4.225035 43 H 6.830803 5.667529 6.562420 8.233626 9.334852 44 H 7.100689 8.264437 3.741260 4.581372 6.583581 45 H 7.981710 6.759226 7.385309 9.195604 11.159094 46 H 5.409114 4.818926 4.404795 5.906560 9.444297 47 H 9.681156 8.514768 8.760319 10.623417 13.249249 48 H 7.714003 7.088237 6.465794 7.962778 11.861792 41 42 43 44 45 41 H 0.000000 42 H 6.128593 0.000000 43 H 10.391716 7.460995 0.000000 44 H 5.482547 4.154860 9.288130 0.000000 45 H 11.553766 9.165543 2.252271 10.218909 0.000000 46 H 8.366616 8.073704 4.772872 7.742187 4.281011 47 H 13.082160 11.133660 4.696165 11.496014 2.449881 48 H 10.389607 10.275745 6.323412 9.379289 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941004989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542764444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1623 850. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000610 -0.000003429 -0.000002091 2 9 0.000000351 -0.000003688 -0.000001040 3 9 0.000000337 -0.000000282 -0.000000855 4 8 -0.000000154 0.000001381 0.000000640 5 7 -0.000000697 -0.000001895 0.000002934 6 7 0.000000301 0.000000213 -0.000001422 7 7 -0.000000929 -0.000000305 0.000004070 8 7 -0.000001142 -0.000002426 0.000005250 9 7 -0.000000379 0.000005411 0.000000870 10 6 0.000000108 -0.000000280 -0.000000129 11 6 0.000000500 -0.000000687 -0.000001993 12 6 -0.000000278 -0.000001815 0.000001375 13 6 0.000000055 -0.000000341 -0.000000236 14 6 0.000000781 0.000001003 -0.000003323 15 6 0.000000505 -0.000001052 -0.000001788 16 6 0.000000141 -0.000002015 -0.000000745 17 6 -0.000000053 0.000001310 -0.000000067 18 6 0.000000221 -0.000000639 -0.000001310 19 6 0.000000452 -0.000001995 -0.000000919 20 6 0.000000019 0.000001367 -0.000000198 21 6 -0.000000846 -0.000003140 0.000003752 22 6 0.000000509 -0.000002499 -0.000001555 23 6 0.000000021 -0.000000315 -0.000000835 24 6 0.000000288 0.000000697 -0.000000826 25 6 -0.000001368 -0.000000705 0.000005276 26 6 0.000000217 0.000000008 -0.000000823 27 6 0.000000034 0.000002638 -0.000000453 28 6 0.000000071 0.000001204 -0.000000415 29 6 -0.000000154 0.000003850 0.000000126 30 6 -0.000000106 0.000003131 0.000000035 31 6 -0.000000305 0.000004456 0.000000558 32 1 0.000000649 -0.000001974 -0.000002566 33 1 -0.000000392 -0.000001701 0.000001736 34 1 -0.000000062 -0.000003406 0.000000697 35 1 0.000000615 0.000002324 -0.000002733 36 1 0.000000824 0.000001355 -0.000003427 37 1 0.000001129 0.000000755 -0.000004681 38 1 -0.000000547 0.000001471 0.000001931 39 1 -0.000000151 0.000002636 0.000000354 40 1 0.000000410 -0.000003330 -0.000001357 41 1 -0.000000077 0.000002688 -0.000000031 42 1 -0.000000614 -0.000004558 0.000003025 43 1 0.000000520 -0.000003463 -0.000001635 44 1 -0.000001567 0.000000363 0.000006356 45 1 0.000000332 -0.000001490 -0.000001218 46 1 -0.000000005 0.000003139 -0.000000328 47 1 0.000000093 0.000000687 -0.000000434 48 1 -0.000000261 0.000005338 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001937 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 0.000000035 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= -2.23D-11 DEPred=-8.22D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00135 0.00254 0.00308 0.00337 0.00614 Eigenvalues --- 0.00734 0.00988 0.01377 0.01486 0.01601 Eigenvalues --- 0.01790 0.01869 0.01945 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02202 0.02225 0.02232 Eigenvalues --- 0.02235 0.02243 0.02256 0.02277 0.02286 Eigenvalues --- 0.02304 0.02317 0.02325 0.02335 0.02480 Eigenvalues --- 0.02514 0.02549 0.03134 0.03717 0.03967 Eigenvalues --- 0.04749 0.04923 0.05206 0.05600 0.05674 Eigenvalues --- 0.05761 0.05996 0.06149 0.06395 0.06614 Eigenvalues --- 0.07747 0.08324 0.08524 0.09239 0.12635 Eigenvalues --- 0.14996 0.15337 0.15644 0.15980 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16011 0.16030 Eigenvalues --- 0.16049 0.16060 0.16115 0.16815 0.17048 Eigenvalues --- 0.18328 0.19462 0.20320 0.22000 0.22276 Eigenvalues --- 0.22848 0.22858 0.23329 0.24020 0.24161 Eigenvalues --- 0.24520 0.24734 0.24906 0.24968 0.25075 Eigenvalues --- 0.25160 0.25640 0.26014 0.27361 0.27485 Eigenvalues --- 0.29065 0.29411 0.29568 0.30509 0.32267 Eigenvalues --- 0.32614 0.33196 0.33706 0.34897 0.34967 Eigenvalues --- 0.35013 0.35115 0.35307 0.35565 0.35886 Eigenvalues --- 0.35934 0.35958 0.35981 0.36010 0.36044 Eigenvalues --- 0.36147 0.36241 0.36471 0.36504 0.36536 Eigenvalues --- 0.37086 0.41624 0.42546 0.42931 0.43482 Eigenvalues --- 0.43798 0.44767 0.45643 0.45938 0.46556 Eigenvalues --- 0.47149 0.47358 0.47803 0.48142 0.48411 Eigenvalues --- 0.48701 0.49199 0.49535 0.50421 0.52558 Eigenvalues --- 0.53627 0.53829 0.56147 0.57069 0.60999 Eigenvalues --- 0.65667 0.66265 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.65284593D-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= 1.35484801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005654 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 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 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0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.142497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575613 2.602849 2 9 0 -3.555520 -0.939179 1.736271 3 9 0 -6.925959 -0.954087 -1.501469 4 8 0 -0.782202 0.310120 -1.217517 5 7 0 -2.177652 1.986197 0.806219 6 7 0 1.561671 -1.046294 0.238714 7 7 0 -1.968562 2.726221 -0.303407 8 7 0 -3.789713 3.459428 0.799807 9 7 0 8.652795 0.785428 -1.743769 10 6 0 -1.501964 -0.187027 -0.117411 11 6 0 -0.865047 -1.549581 0.272176 12 6 0 -1.371987 0.812381 1.051556 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773332 -2.476928 -0.936286 15 6 0 0.490028 -1.368830 0.889346 16 6 0 -3.929120 -0.765138 0.447861 17 6 0 -3.408109 -0.224625 -1.795767 18 6 0 2.653993 -0.937610 1.067528 19 6 0 -5.261122 -0.958802 0.142361 20 6 0 -4.735915 -0.409059 -2.155703 21 6 0 -3.272553 2.426772 1.439558 22 6 0 2.394060 -1.187736 2.387600 23 6 0 -5.639509 -0.773205 -1.175252 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960289 3.596858 -0.258822 26 6 0 5.119910 -0.548011 1.251929 27 6 0 4.023256 -0.240625 -0.870643 28 6 0 6.329638 -0.198304 0.684500 29 6 0 5.228520 0.109799 -1.449148 30 6 0 6.390537 0.133387 -0.673015 31 6 0 7.638628 0.493312 -1.263959 32 1 0 -1.521604 -1.989186 1.023960 33 1 0 -0.327879 1.109790 1.131701 34 1 0 -1.694860 0.379530 1.993339 35 1 0 -0.095323 -2.053765 -1.672938 36 1 0 -1.753112 -2.610060 -1.391952 37 1 0 -0.396287 -3.451837 -0.632651 38 1 0 -1.016344 1.248800 -1.307206 39 1 0 -2.679269 0.054687 -2.541717 40 1 0 -5.972493 -1.239921 0.903192 41 1 0 -5.070492 -0.274808 -3.173316 42 1 0 -3.641611 1.975405 2.345261 43 1 0 3.068411 -1.165639 3.226098 44 1 0 -3.080697 4.355174 -1.014046 45 1 0 5.090464 -0.809724 2.300132 46 1 0 3.118764 -0.260746 -1.459930 47 1 0 7.229066 -0.182815 1.282638 48 1 0 5.277249 0.366225 -2.497528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943243 3.364720 6.042939 2.975235 0.000000 6 N 2.557740 5.332897 8.664675 3.074769 4.847741 7 N 5.856311 4.484850 6.289340 2.842639 1.350046 8 N 7.009582 4.503283 5.883113 4.799257 2.183849 9 N 9.330413 12.811241 15.677442 9.461608 11.191195 10 C 3.789589 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343113 2.384226 3.809180 12 C 3.546228 2.881773 6.362779 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823630 14 C 3.953793 4.153047 6.363435 2.801215 4.992787 15 C 1.744155 4.155519 7.802876 2.979314 4.287147 16 C 5.207233 1.352726 3.580032 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741481 3.629338 18 C 2.534165 6.245420 9.918443 4.311113 5.653470 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588567 21 C 5.786599 3.390831 5.781628 4.212139 1.339416 22 C 1.711089 5.990285 10.101595 5.032801 5.785773 23 C 7.458876 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062502 5.106270 6.648230 25 C 6.974715 4.991024 6.162938 4.057808 2.083522 26 C 4.695920 8.697740 12.363215 6.455190 7.737912 27 C 4.961597 8.044987 10.990554 4.849337 6.798666 28 C 6.066682 9.968523 13.455873 7.379324 8.784124 29 C 6.276375 9.402478 12.201064 6.018518 7.966111 30 C 6.750103 10.289757 13.386486 7.195547 8.890157 31 C 8.173335 11.677429 14.638257 8.422950 10.142667 32 H 2.790242 2.397230 6.054442 3.295108 4.035031 33 H 3.243328 3.870587 7.397826 2.522837 2.072603 34 H 3.182735 2.295024 6.430911 3.338766 2.055169 35 H 4.383059 4.983770 6.920714 2.503430 5.177220 36 H 4.821978 3.978227 5.432549 3.082296 5.112511 37 H 3.909370 4.680383 7.044872 3.826659 5.900493 38 H 5.133786 4.527407 6.309833 0.971590 2.521697 39 H 6.389515 4.478477 4.487106 2.327577 3.897567 40 H 6.933892 2.574146 2.602535 5.817144 4.981773 41 H 8.296692 5.180788 2.588291 4.749392 5.414551 42 H 5.646901 2.978772 5.845186 4.862384 2.124133 43 H 2.443596 6.793183 11.058123 6.062244 6.581114 44 H 7.928754 5.984970 6.573574 4.656924 3.121043 45 H 4.426280 8.665318 12.604263 6.936578 7.929341 46 H 4.887388 7.431153 10.068709 3.949960 6.183543 47 H 6.765480 10.820590 14.446829 8.406793 9.665295 48 H 7.096326 9.881646 12.314774 6.193426 8.313519 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587456 10.892867 12.978292 0.000000 10 C 3.201721 2.956235 4.401332 10.330045 0.000000 11 C 2.478584 4.453260 5.824280 10.005279 1.553703 12 C 3.566754 2.419630 3.593833 10.407248 1.543436 13 C 4.633328 3.283989 4.146959 11.748498 1.526391 14 C 2.979862 5.376047 6.881345 10.007340 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501961 4.074037 4.241493 12.865150 2.558287 17 C 5.432584 3.606512 4.522707 12.103236 2.540017 18 C 1.375468 6.055670 7.805573 6.845281 4.386278 19 C 6.824034 4.961759 4.702981 14.149095 3.846347 20 C 6.767487 4.573754 4.959388 13.448198 3.829148 21 C 6.072391 2.197268 1.320271 12.451566 3.520098 22 C 2.308807 6.449268 7.896600 7.754569 4.738724 23 C 7.343764 5.146061 5.023723 14.388276 4.310674 24 C 2.447193 6.821715 8.732729 5.378979 5.498700 25 C 6.500348 1.320424 1.351861 12.040470 4.057647 26 C 3.733090 7.961539 9.779846 4.820118 6.771604 27 C 2.817655 6.710128 8.804731 4.821593 5.576584 28 C 4.863262 8.853752 10.760742 3.501611 7.872558 29 C 4.198954 7.743151 9.879593 3.502704 6.867390 30 C 5.053795 8.759791 10.810609 2.586403 7.918518 31 C 6.446536 9.909926 11.985990 1.159346 9.237308 32 H 3.318469 4.919017 5.906095 10.903082 2.133281 33 H 3.002752 2.713710 4.197052 9.435361 2.149533 34 H 3.964426 3.294983 3.911355 11.009300 2.193960 35 H 2.723058 5.313465 7.082252 9.197587 2.807670 36 H 4.011511 5.450436 6.766849 10.951530 2.749294 37 H 3.221725 6.383483 7.831530 10.053600 3.485251 38 H 3.781995 2.024131 4.125283 9.690075 1.926925 39 H 5.189270 3.556997 4.898074 11.383601 2.705870 40 H 7.565887 5.763474 5.182577 15.000250 4.704875 41 H 7.498181 5.183100 5.600948 13.838219 4.699006 42 H 6.375134 3.221530 2.147717 13.011096 3.913943 43 H 3.347980 7.278398 8.620441 7.726032 5.746743 44 H 7.231655 2.096506 2.143625 12.286188 4.891620 45 H 4.093628 8.313313 9.966654 5.620305 7.049282 46 H 2.434547 6.011689 8.165364 5.639197 4.812371 47 H 5.827070 9.776216 11.615187 3.481900 8.842570 48 H 4.825739 7.930040 10.131640 3.483991 7.206162 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389902 5.858008 4.258090 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709459 4.805667 2.431492 4.633047 6.124048 21 C 4.792729 2.523679 3.431078 5.994750 5.372741 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049088 5.067988 2.784303 5.161343 6.495272 24 C 4.917639 5.528275 6.988322 5.287377 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635929 8.274187 6.575660 4.716038 27 C 5.187958 5.823429 7.003799 5.292694 4.105375 28 C 7.332084 7.776325 9.373387 7.633560 5.959289 29 C 6.545843 7.093225 8.268656 6.555639 5.487094 30 C 7.507947 7.980724 9.375636 7.629159 6.285987 31 C 8.879505 9.308845 10.672515 8.926968 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893408 4.194195 3.008206 35 H 2.151777 4.155422 3.522554 1.086930 2.716076 36 H 2.163931 4.222451 2.682634 1.088727 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752025 3.734432 39 H 3.712555 3.898038 2.124242 3.552335 4.882933 40 H 5.155587 5.039704 3.415712 5.652004 6.463822 41 H 5.584104 5.719306 3.413945 5.321581 6.972911 42 H 4.942925 2.859630 3.754556 6.230477 5.511264 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436583 4.442722 4.782297 7.211630 7.009793 45 H 6.334675 6.778897 8.536800 6.902034 4.844268 46 H 4.531229 5.256045 6.165899 4.509332 3.695565 47 H 8.270656 8.661520 10.351788 8.615390 6.853900 48 H 7.004954 7.550324 8.521477 6.865167 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185166 6.825059 4.135122 4.807210 22 C 6.627502 7.217570 1.368473 7.980935 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711504 1.466544 9.225500 9.080083 25 C 4.523830 4.143244 7.337627 5.119454 4.774764 26 C 9.087278 9.062017 2.503305 10.448240 10.429216 27 C 8.077985 7.488745 2.473293 9.367050 8.854536 28 C 10.277130 10.048688 3.768772 11.628327 11.426181 29 C 9.392898 8.650049 3.749521 10.663367 10.002919 30 C 10.419167 9.869256 4.258906 11.731107 11.237906 31 C 11.761242 11.082809 5.685943 13.057179 12.439405 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117272 4.454049 3.617669 5.440106 5.704797 34 H 2.947997 4.202089 4.637296 4.235030 5.204271 35 H 4.566874 3.786211 4.039146 5.583881 4.947040 36 H 3.394651 2.931277 5.316833 4.169761 3.784816 37 H 4.568015 4.564954 4.303041 5.521095 5.514576 38 H 3.952274 2.851353 4.887855 4.999289 4.159765 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694972 7.053573 4.010630 5.209784 43 H 7.539526 8.249240 2.209788 8.884444 9.510189 44 H 5.392086 4.657558 8.076706 5.859169 5.171174 45 H 9.207920 9.452221 2.733506 10.575138 10.796885 46 H 7.318931 6.535607 2.657481 8.560205 7.886829 47 H 11.204511 11.073745 4.641905 12.566113 12.451271 48 H 9.732036 8.733672 4.614226 10.944495 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762307 8.797954 0.000000 24 C 7.878580 2.532867 9.734273 0.000000 25 C 2.085930 7.652774 5.207255 8.105106 0.000000 26 C 8.906064 3.021466 11.032091 1.398743 9.206081 27 C 8.104374 3.763967 9.682224 1.398494 7.991903 28 C 9.983146 4.400942 12.126403 2.417226 10.079477 29 C 9.272607 4.943520 10.907281 2.417658 8.979591 30 C 10.153713 5.204282 12.074608 2.792577 9.980238 31 C 11.406189 6.607972 13.338698 4.219634 11.089605 32 H 4.768567 4.223063 4.824135 5.677384 5.909249 33 H 3.240420 3.776886 6.089427 4.642016 3.879258 34 H 2.643291 4.396708 5.189318 5.919738 4.126104 35 H 6.313291 4.840972 5.711875 4.818381 6.491325 36 H 5.974599 5.788528 4.304077 6.340356 6.423947 37 H 6.864765 4.694050 5.912771 5.331810 7.509857 38 H 3.744704 5.587411 5.047729 5.585461 3.223571 39 H 4.672186 7.181953 3.363874 7.314766 4.223453 40 H 4.584976 8.497377 2.156068 9.953544 5.815331 41 H 5.640011 9.352901 2.136454 9.738872 5.285549 42 H 1.077141 6.814439 4.892900 8.220883 3.142381 43 H 7.503664 1.076251 9.764925 2.938961 8.436307 44 H 3.126614 8.501060 5.733566 8.715822 1.076988 45 H 9.008638 2.724177 11.278828 2.156086 9.527898 46 H 7.515232 4.023431 8.777870 2.138730 7.299223 47 H 10.822134 5.060444 13.114496 3.397066 10.976566 48 H 9.635643 5.881500 11.055421 3.397676 9.127203 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695715 4.976483 6.799531 6.207603 7.024776 34 H 6.917450 6.425250 8.151044 7.736709 8.517257 35 H 6.166101 4.570979 7.090865 5.751035 6.917360 36 H 7.647260 6.265175 8.686718 7.492936 8.623363 37 H 6.512471 5.468170 7.586727 6.707487 7.675705 38 H 6.887040 5.273191 7.747545 6.349473 7.517196 39 H 8.693802 6.914010 9.572507 7.983100 9.260650 40 H 11.119433 10.200985 12.348086 11.524667 12.538538 41 H 11.113133 9.380817 12.035429 10.449418 11.737688 42 H 9.182987 8.602500 10.339677 9.826354 10.637058 43 H 2.913324 4.307049 4.246299 5.305726 5.284606 44 H 9.819665 8.462156 10.591205 9.341071 10.375166 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341730 3.322686 0.000000 34 H 9.886199 2.565254 1.773228 0.000000 35 H 8.152845 3.051508 4.234167 4.681990 0.000000 36 H 9.892021 2.505137 4.715655 4.516773 1.771068 37 H 8.973440 2.479929 4.891427 4.823017 1.768440 38 H 8.687990 4.021712 2.538026 3.479886 3.448039 39 H 10.405963 4.269854 4.487346 4.652023 3.446320 40 H 13.891122 4.515130 6.118418 4.702041 6.468378 41 H 12.874680 5.757675 6.553065 6.206236 5.492552 42 H 11.935948 4.685962 3.633570 2.541752 6.704945 43 H 6.618127 5.157120 4.593350 5.157131 5.899028 44 H 11.396506 6.843620 4.765999 5.174036 7.100781 45 H 4.570972 6.836607 5.865851 6.895584 6.650212 46 H 4.586522 5.539876 4.524850 5.958691 3.686550 47 H 2.666466 8.938911 7.668183 8.969826 8.116808 48 H 2.667199 8.010820 6.718754 8.293272 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789100 0.000000 39 H 3.046408 4.599158 2.390657 0.000000 40 H 4.994812 6.192371 5.970176 4.938495 0.000000 41 H 4.430764 6.196506 4.715916 2.495081 4.285203 42 H 6.209644 6.989638 4.556368 5.338334 4.225032 43 H 6.830800 5.667520 6.562438 8.233633 9.334847 44 H 7.100689 8.264438 3.741264 4.581388 6.583569 45 H 7.981681 6.759173 7.385358 9.195622 11.159102 46 H 5.409166 4.819029 4.404676 5.906517 9.444262 47 H 9.681140 8.514743 8.760343 10.623427 13.249250 48 H 7.714049 7.088327 6.465688 7.962738 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391719 7.460994 0.000000 44 H 5.482560 4.154860 9.288150 0.000000 45 H 11.553778 9.165594 2.252285 10.218993 0.000000 46 H 8.366588 8.073569 4.772864 7.742018 4.281010 47 H 13.082168 11.133674 4.696172 11.496056 2.449883 48 H 10.389580 10.275608 6.323406 9.379110 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951166862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552926293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 757. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000590 -0.000003303 -0.000002029 2 9 0.000000347 -0.000003660 -0.000001104 3 9 0.000000279 -0.000000282 -0.000000876 4 8 -0.000000190 0.000001366 0.000000680 5 7 -0.000000793 -0.000002022 0.000003338 6 7 0.000000205 0.000000242 -0.000001393 7 7 -0.000000884 -0.000000434 0.000003732 8 7 -0.000001258 -0.000002889 0.000005154 9 7 -0.000000238 0.000005435 0.000000835 10 6 0.000000071 -0.000000294 -0.000000082 11 6 0.000000459 -0.000000674 -0.000001915 12 6 -0.000000231 -0.000001998 0.000001314 13 6 0.000000000 -0.000000338 -0.000000177 14 6 0.000000815 0.000001009 -0.000003384 15 6 0.000000570 -0.000001122 -0.000001913 16 6 0.000000141 -0.000002031 -0.000000795 17 6 0.000000011 0.000001353 0.000000015 18 6 0.000000223 -0.000000580 -0.000001410 19 6 0.000000544 -0.000001998 -0.000000870 20 6 -0.000000012 0.000001390 -0.000000277 21 6 -0.000000861 -0.000002883 0.000003691 22 6 0.000000490 -0.000002606 -0.000001511 23 6 0.000000041 -0.000000341 -0.000000719 24 6 0.000000275 0.000000718 -0.000000756 25 6 -0.000001320 -0.000000236 0.000005524 26 6 0.000000253 0.000000023 -0.000000729 27 6 0.000000069 0.000002622 -0.000000571 28 6 0.000000125 0.000001283 -0.000000448 29 6 -0.000000023 0.000003805 0.000000089 30 6 0.000000060 0.000003213 -0.000000111 31 6 -0.000000788 0.000004311 0.000000723 32 1 0.000000732 -0.000001942 -0.000002614 33 1 -0.000000375 -0.000001667 0.000001767 34 1 -0.000000075 -0.000003393 0.000000665 35 1 0.000000597 0.000002268 -0.000002725 36 1 0.000000866 0.000001352 -0.000003413 37 1 0.000001117 0.000000762 -0.000004684 38 1 -0.000000581 0.000001496 0.000001943 39 1 -0.000000157 0.000002664 0.000000312 40 1 0.000000408 -0.000003341 -0.000001372 41 1 -0.000000077 0.000002705 -0.000000082 42 1 -0.000000520 -0.000004505 0.000002926 43 1 0.000000536 -0.000003480 -0.000001586 44 1 -0.000001544 0.000000334 0.000006342 45 1 0.000000346 -0.000001421 -0.000001224 46 1 0.000000007 0.000003095 -0.000000346 47 1 0.000000048 0.000000715 -0.000000387 48 1 -0.000000298 0.000005279 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000075 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= 1.46D-11 DEPred=-2.14D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00115 0.00217 0.00310 0.00395 0.00611 Eigenvalues --- 0.00738 0.00991 0.01392 0.01493 0.01603 Eigenvalues --- 0.01795 0.01865 0.01944 0.02119 0.02122 Eigenvalues --- 0.02180 0.02188 0.02202 0.02225 0.02233 Eigenvalues --- 0.02235 0.02247 0.02256 0.02282 0.02286 Eigenvalues --- 0.02303 0.02316 0.02325 0.02335 0.02483 Eigenvalues --- 0.02513 0.02550 0.03146 0.03728 0.03977 Eigenvalues --- 0.04695 0.04926 0.05213 0.05604 0.05676 Eigenvalues --- 0.05762 0.06010 0.06187 0.06516 0.06794 Eigenvalues --- 0.07763 0.08320 0.08494 0.09242 0.12628 Eigenvalues --- 0.15025 0.15296 0.15657 0.15981 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16029 Eigenvalues --- 0.16055 0.16074 0.16124 0.16820 0.17050 Eigenvalues --- 0.18375 0.19654 0.20616 0.21989 0.22290 Eigenvalues --- 0.22843 0.22898 0.23330 0.24054 0.24176 Eigenvalues --- 0.24525 0.24729 0.24915 0.24970 0.25078 Eigenvalues --- 0.25188 0.25642 0.26009 0.27372 0.27552 Eigenvalues --- 0.29118 0.29415 0.29595 0.30734 0.32271 Eigenvalues --- 0.32678 0.33193 0.33703 0.34900 0.34967 Eigenvalues --- 0.35023 0.35115 0.35309 0.35549 0.35883 Eigenvalues --- 0.35937 0.35958 0.35979 0.36004 0.36050 Eigenvalues --- 0.36143 0.36246 0.36475 0.36509 0.36576 Eigenvalues --- 0.37098 0.41766 0.42643 0.42932 0.43439 Eigenvalues --- 0.43734 0.44797 0.45668 0.45962 0.46521 Eigenvalues --- 0.47135 0.47374 0.47812 0.48162 0.48410 Eigenvalues --- 0.48722 0.49281 0.49564 0.50368 0.52675 Eigenvalues --- 0.53582 0.53839 0.56220 0.57055 0.61211 Eigenvalues --- 0.65644 0.66254 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.66237544D-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: 0.39350 0.60650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003733 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 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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=-3.934810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575590 2.602845 2 9 0 -3.555522 -0.939205 1.736262 3 9 0 -6.925956 -0.954092 -1.501484 4 8 0 -0.782205 0.310142 -1.217507 5 7 0 -2.177670 1.986194 0.806239 6 7 0 1.561675 -1.046288 0.238708 7 7 0 -1.968583 2.726227 -0.303381 8 7 0 -3.789738 3.459418 0.799837 9 7 0 8.652816 0.785375 -1.743776 10 6 0 -1.501967 -0.187018 -0.117407 11 6 0 -0.865043 -1.549572 0.272169 12 6 0 -1.372000 0.812381 1.051569 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773323 -2.476909 -0.936300 15 6 0 0.490032 -1.368819 0.889340 16 6 0 -3.929121 -0.765151 0.447853 17 6 0 -3.408110 -0.224607 -1.795767 18 6 0 2.653997 -0.937599 1.067523 19 6 0 -5.261121 -0.958818 0.142349 20 6 0 -4.735913 -0.409044 -2.155708 21 6 0 -3.272574 2.426760 1.439581 22 6 0 2.394061 -1.187717 2.387596 23 6 0 -5.639507 -0.773207 -1.175263 24 6 0 3.949912 -0.572971 0.485800 25 6 0 -2.960313 3.596860 -0.258790 26 6 0 5.119906 -0.547955 1.251939 27 6 0 4.023277 -0.240691 -0.870664 28 6 0 6.329637 -0.198262 0.684509 29 6 0 5.228545 0.109719 -1.449169 30 6 0 6.390551 0.133361 -0.673021 31 6 0 7.638645 0.493272 -1.263967 32 1 0 -1.521598 -1.989185 1.023950 33 1 0 -0.327894 1.109795 1.131722 34 1 0 -1.694874 0.379520 1.993346 35 1 0 -0.095316 -2.053739 -1.672948 36 1 0 -1.753103 -2.610041 -1.391967 37 1 0 -0.396275 -3.451819 -0.632672 38 1 0 -1.016353 1.248822 -1.307189 39 1 0 -2.679270 0.054719 -2.541712 40 1 0 -5.972492 -1.239951 0.903174 41 1 0 -5.070489 -0.274782 -3.173319 42 1 0 -3.641629 1.975384 2.345280 43 1 0 3.068411 -1.165620 3.226095 44 1 0 -3.080723 4.355181 -1.014008 45 1 0 5.090449 -0.809611 2.300155 46 1 0 3.118794 -0.260852 -1.459963 47 1 0 7.229056 -0.182729 1.282659 48 1 0 5.277285 0.366093 -2.497562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524673 4.239918 6.278902 0.000000 5 N 4.943227 3.364726 6.042937 2.975235 0.000000 6 N 2.557740 5.332902 8.664678 3.074774 4.847756 7 N 5.856294 4.484854 6.289336 2.842637 1.350046 8 N 7.009566 4.503292 5.883112 4.799258 2.183849 9 N 9.330413 12.811259 15.677454 9.461629 11.191245 10 C 3.789581 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546213 2.881775 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953799 4.153041 6.363434 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979312 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245426 9.918445 4.311114 5.653480 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588562 21 C 5.786584 3.390841 5.781628 4.212140 1.339416 22 C 1.711089 5.990287 10.101596 5.032794 5.785769 23 C 7.458875 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617698 11.062506 5.106278 6.648253 25 C 6.974698 4.991031 6.162935 4.057808 2.083522 26 C 4.695919 8.697741 12.363214 6.455184 7.737905 27 C 4.961599 8.045010 10.990568 4.849368 6.798733 28 C 6.066681 9.968528 13.455875 7.379324 8.784129 29 C 6.276377 9.402502 12.201079 6.018551 7.966181 30 C 6.750103 10.289772 13.386495 7.195564 8.890197 31 C 8.173335 11.677446 14.638268 8.422969 10.142712 32 H 2.790244 2.397227 6.054446 3.295108 4.035030 33 H 3.243307 3.870589 7.397826 2.522839 2.072603 34 H 3.182723 2.295025 6.430908 3.338766 2.055168 35 H 4.383064 4.983766 6.920713 2.503433 5.177222 36 H 4.821983 3.978219 5.432547 3.082297 5.112509 37 H 3.909383 4.680375 7.044870 3.826660 5.900493 38 H 5.133772 4.527409 6.309832 0.971590 2.521697 39 H 6.389511 4.478477 4.487105 2.327577 3.897560 40 H 6.933892 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414546 42 H 5.646888 2.978783 5.845188 4.862385 2.124133 43 H 2.443595 6.793185 11.058124 6.062237 6.581109 44 H 7.928736 5.984977 6.573570 4.656924 3.121043 45 H 4.426278 8.665309 12.604258 6.936559 7.929304 46 H 4.887392 7.431185 10.068729 3.950014 6.183641 47 H 6.765478 10.820589 14.446827 8.406786 9.665283 48 H 7.096328 9.881678 12.314794 6.193472 8.313615 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018111 2.251947 0.000000 9 N 7.587457 10.892922 12.978352 0.000000 10 C 3.201729 2.956233 4.401333 10.330064 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566769 2.419630 3.593833 10.407286 1.543436 13 C 4.633333 3.283986 4.146960 11.748515 1.526391 14 C 2.979856 5.376045 6.881346 10.007328 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501965 4.074037 4.241497 12.865166 2.558287 17 C 5.432588 3.606504 4.522702 12.103251 2.540017 18 C 1.375469 6.055679 7.805584 6.845281 4.386282 19 C 6.824037 4.961758 4.702985 14.149110 3.846347 20 C 6.767490 4.573746 4.959384 13.448211 3.829148 21 C 6.072406 2.197268 1.320271 12.451619 3.520099 22 C 2.308807 6.449262 7.896596 7.754569 4.738721 23 C 7.343767 5.146057 5.023722 14.388289 4.310675 24 C 2.447194 6.821737 8.732753 5.378979 5.498709 25 C 6.500362 1.320424 1.351861 12.040531 4.057647 26 C 3.733092 7.961530 9.779836 4.820117 6.771601 27 C 2.817654 6.710201 8.804805 4.821593 5.576612 28 C 4.863264 8.853757 10.760747 3.501610 7.872560 29 C 4.198954 7.743229 9.879674 3.502704 6.867418 30 C 5.053797 8.759835 10.810655 2.586403 7.918534 31 C 6.446537 9.909977 11.986044 1.159346 9.237326 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002772 2.713712 4.197052 9.435405 2.149534 34 H 3.964441 3.294982 3.911355 11.009336 2.193959 35 H 2.723051 5.313466 7.082254 9.197575 2.807672 36 H 4.011506 5.450432 6.766848 10.951519 2.749294 37 H 3.221716 6.383482 7.831530 10.053577 3.485251 38 H 3.782004 2.024129 4.125283 9.690109 1.926924 39 H 5.189274 3.556987 4.898067 11.383616 2.705870 40 H 7.565891 5.763474 5.182583 15.000264 4.704875 41 H 7.498184 5.183090 5.600941 13.838231 4.699006 42 H 6.375149 3.221530 2.147717 13.011145 3.913945 43 H 3.347980 7.278391 8.620436 7.726032 5.746740 44 H 7.231669 2.096506 2.143625 12.286253 4.891619 45 H 4.093632 8.313271 9.966609 5.620304 7.049268 46 H 2.434545 6.011799 8.165471 5.639197 4.812415 47 H 5.827072 9.776201 11.615171 3.481900 8.842566 48 H 4.825738 7.930149 10.131753 3.483991 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847734 4.481990 17 C 3.535403 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389913 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858849 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431080 5.994751 5.372744 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528294 6.988329 5.287372 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635925 8.274185 6.575667 4.716040 27 C 5.187958 5.823483 7.003821 5.292670 4.105376 28 C 7.332086 7.776331 9.373389 7.633563 5.959291 29 C 6.545844 7.093280 8.268679 6.555616 5.487095 30 C 7.507949 7.980756 9.375649 7.629149 6.285988 31 C 8.879507 9.308881 10.672530 8.926957 7.694595 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882934 40 H 5.155586 5.039705 3.415712 5.651999 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972913 42 H 4.942928 2.859630 3.754559 6.230479 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436583 4.442722 4.782296 7.211629 7.009793 45 H 6.334679 6.778869 8.536790 6.902054 4.844270 46 H 4.531229 5.256125 6.165933 4.509291 3.695566 47 H 8.270659 8.661513 10.351785 8.615400 6.853901 48 H 7.004954 7.550397 8.521508 6.865134 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185163 6.825070 4.135127 4.807208 22 C 6.627503 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711510 1.466544 9.225506 9.080088 25 C 4.523833 4.143238 7.337637 5.119456 4.774758 26 C 9.087278 9.062015 2.503306 10.448240 10.429215 27 C 8.078006 7.488764 2.473293 9.367067 8.854552 28 C 10.277133 10.048690 3.768772 11.628329 11.426183 29 C 9.392920 8.650070 3.749522 10.663386 10.002936 30 C 10.419180 9.869268 4.258907 11.731118 11.237916 31 C 11.761257 11.082823 5.685944 13.057192 12.439416 32 H 2.761579 3.824064 4.306196 3.977802 4.789456 33 H 4.117273 4.454048 3.617681 5.440106 5.704796 34 H 2.947996 4.202085 4.637308 4.235027 5.204267 35 H 4.566872 3.786213 4.039142 5.583878 4.947042 36 H 3.394645 2.931280 5.316830 4.169755 3.784818 37 H 4.568010 4.564957 4.303037 5.521090 5.514578 38 H 3.952274 2.851350 4.887859 4.999288 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345656 4.694972 7.053584 4.010636 5.209784 43 H 7.539526 8.249238 2.209788 8.884445 9.510188 44 H 5.392088 4.657551 8.076714 5.859171 5.171167 45 H 9.207912 9.452212 2.733507 10.575131 10.796877 46 H 7.318960 6.535637 2.657482 8.560230 7.886852 47 H 11.204509 11.073742 4.641905 12.566111 12.451268 48 H 9.732065 8.733701 4.614226 10.944520 10.048972 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878603 2.532867 9.734279 0.000000 25 C 2.085930 7.652769 5.207253 8.105129 0.000000 26 C 8.906057 3.021463 11.032090 1.398743 9.206071 27 C 8.104441 3.763969 9.682239 1.398494 7.991979 28 C 9.983152 4.400941 12.126406 2.417226 10.079481 29 C 9.272679 4.943522 10.907298 2.417659 8.979675 30 C 10.153755 5.204282 12.074618 2.792577 9.980285 31 C 11.406237 6.607972 13.338709 4.219634 11.089660 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776880 6.089426 4.642041 3.879259 34 H 2.643291 4.396710 5.189315 5.919759 4.126104 35 H 6.313293 4.840972 5.711874 4.818374 6.491327 36 H 5.974599 5.788530 4.304075 6.340350 6.423945 37 H 6.864766 4.694055 5.912770 5.331800 7.509857 38 H 3.744705 5.587404 5.047728 5.585475 3.223570 39 H 4.672182 7.181951 3.363874 7.314771 4.223444 40 H 4.584983 8.497380 2.156068 9.953551 5.815335 41 H 5.640007 9.352900 2.136455 9.738876 5.285540 42 H 1.077141 6.814438 4.892902 8.220905 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436300 44 H 3.126614 8.501053 5.733563 8.715844 1.076988 45 H 9.008598 2.724173 11.278821 2.156087 9.527852 46 H 7.515330 4.023435 8.777892 2.138731 7.299336 47 H 10.822120 5.060441 13.114495 3.397067 10.976548 48 H 9.635742 5.881503 11.055444 3.397677 9.127321 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695710 4.976550 6.799538 6.207670 7.024815 34 H 6.917450 6.425299 8.151052 7.736759 8.517289 35 H 6.166108 4.570953 7.090868 5.751010 6.917349 36 H 7.647267 6.265153 8.686720 7.492915 8.623354 37 H 6.512483 5.468128 7.586731 6.707446 7.675686 38 H 6.887033 5.273242 7.747547 6.349525 7.517224 39 H 8.693799 6.914030 9.572507 7.983120 9.260661 40 H 11.119433 10.201002 12.348089 11.524685 12.538549 41 H 11.113131 9.380830 12.035430 10.449433 11.737696 42 H 9.182981 8.602563 10.339683 9.826421 10.637097 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819653 8.462235 10.591208 9.341159 10.375215 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341772 3.322684 0.000000 34 H 9.886233 2.565252 1.773227 0.000000 35 H 8.152833 3.051509 4.234172 4.681992 0.000000 36 H 9.892010 2.505137 4.715656 4.516770 1.771068 37 H 8.973418 2.479928 4.891430 4.823016 1.768440 38 H 8.688022 4.021712 2.538029 3.479886 3.448042 39 H 10.405976 4.269859 4.487345 4.652019 3.446326 40 H 13.891135 4.515131 6.118418 4.702040 6.468374 41 H 12.874690 5.757680 6.553064 6.206233 5.492554 42 H 11.935993 4.685965 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593343 5.157132 5.899029 44 H 11.396565 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836611 5.865816 6.895562 6.650230 46 H 4.586521 5.539873 4.524948 5.958760 3.686503 47 H 2.666466 8.938913 7.668174 8.969823 8.116817 48 H 2.667199 8.010817 6.718841 8.293337 5.949825 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046415 4.599164 2.390652 0.000000 40 H 4.994805 6.192365 5.970177 4.938494 0.000000 41 H 4.430768 6.196510 4.715912 2.495081 4.285203 42 H 6.209644 6.989639 4.556369 5.338331 4.225041 43 H 6.830801 5.667525 6.562430 8.233630 9.334850 44 H 7.100687 8.264438 3.741263 4.581377 6.583572 45 H 7.981699 6.759207 7.385331 9.195612 11.159096 46 H 5.409130 4.818962 4.404758 5.906548 9.444286 47 H 9.681149 8.514759 8.760333 10.623423 13.249250 48 H 7.714018 7.088269 6.465763 7.962768 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391718 7.460991 0.000000 44 H 5.482550 4.154861 9.288142 0.000000 45 H 11.553771 9.165557 2.252275 10.218944 0.000000 46 H 8.366609 8.073658 4.772869 7.742135 4.281011 47 H 13.082165 11.133662 4.696167 11.496037 2.449882 48 H 10.389601 10.275698 6.323410 9.379236 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942904047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544663534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2734 1884. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000634 -0.000003389 -0.000002136 2 9 0.000000369 -0.000003673 -0.000000986 3 9 0.000000250 -0.000000291 -0.000000888 4 8 -0.000000198 0.000001485 0.000000600 5 7 -0.000000438 -0.000001880 0.000002703 6 7 0.000000433 0.000000243 -0.000001411 7 7 -0.000001183 -0.000000251 0.000004240 8 7 -0.000001323 -0.000002185 0.000004985 9 7 -0.000000340 0.000005461 0.000000860 10 6 0.000000047 -0.000000312 -0.000000077 11 6 0.000000534 -0.000000668 -0.000001985 12 6 -0.000000320 -0.000001868 0.000001370 13 6 0.000000111 -0.000000341 -0.000000358 14 6 0.000000778 0.000001024 -0.000003303 15 6 0.000000366 -0.000001135 -0.000001724 16 6 0.000000264 -0.000001999 -0.000000695 17 6 -0.000000094 0.000001329 -0.000000083 18 6 0.000000405 -0.000000596 -0.000001157 19 6 0.000000242 -0.000002027 -0.000000986 20 6 0.000000043 0.000001375 -0.000000189 21 6 -0.000000750 -0.000003257 0.000003764 22 6 0.000000493 -0.000002509 -0.000001731 23 6 0.000000189 -0.000000282 -0.000000804 24 6 0.000000110 0.000000664 -0.000000819 25 6 -0.000001134 -0.000000810 0.000005314 26 6 0.000000244 0.000000007 -0.000000874 27 6 0.000000013 0.000002624 -0.000000353 28 6 0.000000065 0.000001219 -0.000000437 29 6 -0.000000124 0.000003855 0.000000093 30 6 -0.000000089 0.000003148 0.000000110 31 6 -0.000000330 0.000004382 0.000000539 32 1 0.000000683 -0.000001971 -0.000002571 33 1 -0.000000383 -0.000001723 0.000001713 34 1 -0.000000088 -0.000003414 0.000000778 35 1 0.000000617 0.000002322 -0.000002746 36 1 0.000000797 0.000001344 -0.000003446 37 1 0.000001136 0.000000739 -0.000004676 38 1 -0.000000519 0.000001431 0.000001950 39 1 -0.000000167 0.000002624 0.000000354 40 1 0.000000420 -0.000003336 -0.000001323 41 1 -0.000000067 0.000002686 -0.000000003 42 1 -0.000000689 -0.000004606 0.000003200 43 1 0.000000484 -0.000003463 -0.000001649 44 1 -0.000001602 0.000000342 0.000006409 45 1 0.000000341 -0.000001491 -0.000001204 46 1 -0.000000015 0.000003143 -0.000000359 47 1 0.000000059 0.000000678 -0.000000434 48 1 -0.000000276 0.000005350 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006409 RMS 0.000001938 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 0.000000045 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= 5.91D-12 DEPred=-3.93D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00258 0.00310 0.00343 0.00622 Eigenvalues --- 0.00739 0.00991 0.01376 0.01499 0.01600 Eigenvalues --- 0.01795 0.01872 0.01946 0.02119 0.02123 Eigenvalues --- 0.02180 0.02187 0.02203 0.02224 0.02232 Eigenvalues --- 0.02237 0.02244 0.02256 0.02282 0.02286 Eigenvalues --- 0.02306 0.02317 0.02325 0.02335 0.02480 Eigenvalues --- 0.02514 0.02550 0.03134 0.03740 0.03968 Eigenvalues --- 0.04792 0.04923 0.05202 0.05601 0.05675 Eigenvalues --- 0.05762 0.05998 0.06133 0.06373 0.06592 Eigenvalues --- 0.07729 0.08328 0.08555 0.09244 0.12645 Eigenvalues --- 0.14958 0.15306 0.15644 0.15981 0.15998 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16030 Eigenvalues --- 0.16054 0.16072 0.16117 0.16848 0.17058 Eigenvalues --- 0.18302 0.19471 0.20538 0.22001 0.22277 Eigenvalues --- 0.22839 0.22859 0.23334 0.24047 0.24186 Eigenvalues --- 0.24533 0.24738 0.24907 0.24972 0.25075 Eigenvalues --- 0.25180 0.25651 0.26016 0.27339 0.27463 Eigenvalues --- 0.29068 0.29412 0.29566 0.30458 0.32276 Eigenvalues --- 0.32590 0.33161 0.33705 0.34895 0.34968 Eigenvalues --- 0.35016 0.35113 0.35313 0.35557 0.35879 Eigenvalues --- 0.35936 0.35959 0.35980 0.36007 0.36043 Eigenvalues --- 0.36149 0.36238 0.36475 0.36506 0.36541 Eigenvalues --- 0.37016 0.41724 0.42625 0.42933 0.43533 Eigenvalues --- 0.43893 0.44789 0.45647 0.45953 0.46492 Eigenvalues --- 0.47150 0.47378 0.47827 0.48142 0.48404 Eigenvalues --- 0.48670 0.49211 0.49597 0.50472 0.52649 Eigenvalues --- 0.53678 0.53825 0.56175 0.57045 0.60900 Eigenvalues --- 0.65674 0.66238 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.08665548D-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: 0.65619 0.34381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 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0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 -0.00000 0.00000 2.14103 A56 2.21553 0.00000 -0.00000 0.00000 -0.00000 2.21553 A57 1.92435 0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 -0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 0.00000 -0.00000 2.15570 A69 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 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D43 1.25180 0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 -0.00000 0.00000 -3.03714 D49 0.10528 0.00000 0.00000 -0.00000 0.00000 0.10528 D50 1.18707 0.00000 0.00000 -0.00000 0.00000 1.18707 D51 -1.95369 0.00000 0.00000 -0.00000 0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 -0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 -0.00000 0.00000 2.20838 D54 1.12747 0.00000 -0.00000 0.00000 0.00000 1.12747 D55 -0.97146 0.00000 -0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 0.00000 -0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 -0.00000 -0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 -0.00000 -0.00000 0.00000 0.00000 -3.13800 D59 1.05009 -0.00000 -0.00000 0.00000 0.00000 1.05009 D60 -3.11159 0.00000 -0.00000 0.00000 0.00000 -3.11159 D61 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0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 -0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 -0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00002 0.00000 0.00002 -3.05221 D90 0.08927 0.00000 0.00002 0.00000 0.00002 0.08928 D91 0.09310 0.00000 0.00002 0.00000 0.00002 0.09312 D92 -3.04859 0.00000 0.00002 0.00000 0.00002 -3.04857 D93 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 -0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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 0.000013 0.000004 NO Predicted change in Energy=-9.490973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575596 2.602847 2 9 0 -3.555522 -0.939199 1.736264 3 9 0 -6.925956 -0.954090 -1.501481 4 8 0 -0.782203 0.310135 -1.217509 5 7 0 -2.177664 1.986195 0.806233 6 7 0 1.561674 -1.046289 0.238711 7 7 0 -1.968575 2.726225 -0.303389 8 7 0 -3.789731 3.459421 0.799825 9 7 0 8.652808 0.785392 -1.743776 10 6 0 -1.501966 -0.187021 -0.117407 11 6 0 -0.865044 -1.549574 0.272173 12 6 0 -1.371997 0.812381 1.051566 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773325 -2.476916 -0.936294 15 6 0 0.490031 -1.368822 0.889343 16 6 0 -3.929121 -0.765148 0.447855 17 6 0 -3.408109 -0.224612 -1.795766 18 6 0 2.653996 -0.937602 1.067525 19 6 0 -5.261121 -0.958814 0.142351 20 6 0 -4.735913 -0.409048 -2.155707 21 6 0 -3.272568 2.426764 1.439572 22 6 0 2.394062 -1.187723 2.387598 23 6 0 -5.639507 -0.773207 -1.175261 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960305 3.596859 -0.258802 26 6 0 5.119908 -0.547975 1.251935 27 6 0 4.023270 -0.240668 -0.870657 28 6 0 6.329637 -0.198278 0.684505 29 6 0 5.228536 0.109747 -1.449163 30 6 0 6.390546 0.133369 -0.673020 31 6 0 7.638639 0.493285 -1.263966 32 1 0 -1.521599 -1.989185 1.023954 33 1 0 -0.327890 1.109793 1.131718 34 1 0 -1.694872 0.379523 1.993345 35 1 0 -0.095317 -2.053748 -1.672943 36 1 0 -1.753105 -2.610047 -1.391961 37 1 0 -0.396279 -3.451825 -0.632663 38 1 0 -1.016350 1.248815 -1.307193 39 1 0 -2.679269 0.054710 -2.541713 40 1 0 -5.972493 -1.239943 0.903178 41 1 0 -5.070489 -0.274789 -3.173319 42 1 0 -3.641626 1.975392 2.345272 43 1 0 3.068412 -1.165625 3.226096 44 1 0 -3.080713 4.355178 -1.014022 45 1 0 5.090455 -0.809651 2.300146 46 1 0 3.118783 -0.260814 -1.459952 47 1 0 7.229060 -0.182760 1.282650 48 1 0 5.277272 0.366139 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524676 4.239918 6.278902 0.000000 5 N 4.943232 3.364726 6.042938 2.975234 0.000000 6 N 2.557740 5.332901 8.664677 3.074772 4.847751 7 N 5.856299 4.484854 6.289338 2.842636 1.350046 8 N 7.009572 4.503291 5.883111 4.799256 2.183849 9 N 9.330413 12.811253 15.677449 9.461620 11.191229 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546218 2.881775 6.362777 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153042 6.363435 2.801217 4.992787 15 C 1.744155 4.155520 7.802878 2.979312 4.287149 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245425 9.918445 4.311113 5.653477 19 C 6.516564 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786590 3.390841 5.781627 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032796 5.785771 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617696 11.062505 5.106274 6.648246 25 C 6.974703 4.991032 6.162936 4.057807 2.083522 26 C 4.695919 8.697742 12.363215 6.455186 7.737909 27 C 4.961598 8.045003 10.990562 4.849357 6.798710 28 C 6.066681 9.968527 13.455874 7.379323 8.784129 29 C 6.276376 9.402495 12.201072 6.018538 7.966158 30 C 6.750103 10.289768 13.386491 7.195557 8.890185 31 C 8.173335 11.677441 14.638263 8.422962 10.142697 32 H 2.790243 2.397227 6.054446 3.295108 4.035030 33 H 3.243312 3.870588 7.397826 2.522839 2.072603 34 H 3.182729 2.295024 6.430907 3.338766 2.055169 35 H 4.383062 4.983767 6.920714 2.503433 5.177222 36 H 4.821982 3.978220 5.432548 3.082296 5.112509 37 H 3.909379 4.680376 7.044871 3.826660 5.900493 38 H 5.133776 4.527409 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296692 5.180788 2.588291 4.749392 5.414546 42 H 5.646894 2.978782 5.845186 4.862385 2.124133 43 H 2.443596 6.793186 11.058125 6.062238 6.581111 44 H 7.928741 5.984977 6.573572 4.656922 3.121043 45 H 4.426279 8.665314 12.604260 6.936565 7.929319 46 H 4.887390 7.431174 10.068721 3.949994 6.183607 47 H 6.765478 10.820591 14.446828 8.406788 9.665289 48 H 7.096327 9.881667 12.314785 6.193455 8.313582 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892903 12.978332 0.000000 10 C 3.201726 2.956233 4.401332 10.330058 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566765 2.419630 3.593833 10.407275 1.543436 13 C 4.633331 3.283988 4.146959 11.748509 1.526391 14 C 2.979857 5.376045 6.881345 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501964 4.074039 4.241497 12.865160 2.558287 17 C 5.432586 3.606506 4.522702 12.103244 2.540017 18 C 1.375469 6.055675 7.805581 6.845280 4.386281 19 C 6.824036 4.961759 4.702984 14.149104 3.846347 20 C 6.767489 4.573748 4.959383 13.448205 3.829148 21 C 6.072402 2.197268 1.320271 12.451602 3.520098 22 C 2.308807 6.449263 7.896598 7.754568 4.738722 23 C 7.343766 5.146059 5.023721 14.388284 4.310675 24 C 2.447193 6.821729 8.732745 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040510 4.057647 26 C 3.733091 7.961533 9.779841 4.820117 6.771603 27 C 2.817654 6.710175 8.804780 4.821593 5.576602 28 C 4.863263 8.853755 10.760747 3.501610 7.872560 29 C 4.198954 7.743201 9.879646 3.502703 6.867408 30 C 5.053796 8.759819 10.810640 2.586403 7.918529 31 C 6.446536 9.909959 11.986027 1.159346 9.237319 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002766 2.713712 4.197052 9.435393 2.149534 34 H 3.964438 3.294982 3.911355 11.009327 2.193959 35 H 2.723052 5.313465 7.082253 9.197577 2.807672 36 H 4.011507 5.450433 6.766847 10.951521 2.749294 37 H 3.221719 6.383482 7.831530 10.053584 3.485251 38 H 3.782001 2.024128 4.125281 9.690097 1.926924 39 H 5.189273 3.556989 4.898067 11.383609 2.705870 40 H 7.565890 5.763476 5.182582 15.000259 4.704875 41 H 7.498183 5.183093 5.600941 13.838224 4.699006 42 H 6.375146 3.221530 2.147717 13.011130 3.913945 43 H 3.347980 7.278393 8.620439 7.726032 5.746741 44 H 7.231663 2.096506 2.143625 12.286229 4.891619 45 H 4.093631 8.313286 9.966627 5.620304 7.049273 46 H 2.434546 6.011759 8.165434 5.639196 4.812400 47 H 5.827071 9.776207 11.615178 3.481900 8.842567 48 H 4.825738 7.930111 10.131714 3.483991 7.206187 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389911 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917639 5.528289 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635928 8.274186 6.575664 4.716039 27 C 5.187958 5.823466 7.003813 5.292677 4.105376 28 C 7.332085 7.776332 9.373388 7.633561 5.959290 29 C 6.545843 7.093262 8.268671 6.555623 5.487095 30 C 7.507948 7.980747 9.375644 7.629151 6.285987 31 C 8.879506 9.308870 10.672524 8.926959 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039704 3.415712 5.652000 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754558 6.230479 5.511269 43 H 4.934082 5.325253 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334678 6.778881 8.536794 6.902046 4.844269 46 H 4.531229 5.256099 6.165921 4.509305 3.695565 47 H 8.270658 8.661518 10.351786 8.615396 6.853901 48 H 7.004953 7.550373 8.521497 6.865144 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185162 6.825068 4.135126 4.807207 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080085 25 C 4.523834 4.143239 7.337633 5.119457 4.774759 26 C 9.087279 9.062015 2.503306 10.448241 10.429215 27 C 8.077999 7.488756 2.473293 9.367061 8.854546 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392912 8.650062 3.749522 10.663379 10.002929 30 C 10.419175 9.869263 4.258906 11.731114 11.237912 31 C 11.761252 11.082817 5.685943 13.057187 12.439410 32 H 2.761579 3.824064 4.306196 3.977802 4.789456 33 H 4.117273 4.454049 3.617678 5.440106 5.704797 34 H 2.947995 4.202085 4.637307 4.235027 5.204267 35 H 4.566873 3.786214 4.039142 5.583879 4.947042 36 H 3.394646 2.931279 5.316831 4.169756 3.784818 37 H 4.568011 4.564957 4.303038 5.521090 5.514578 38 H 3.952274 2.851350 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345654 4.694970 7.053583 4.010634 5.209782 43 H 7.539527 8.249238 2.209788 8.884446 9.510189 44 H 5.392089 4.657552 8.076711 5.859172 5.171169 45 H 9.207916 9.452215 2.733507 10.575134 10.796880 46 H 7.318950 6.535625 2.657481 8.560220 7.886843 47 H 11.204511 11.073742 4.641905 12.566112 12.451268 48 H 9.732055 8.733689 4.614226 10.944511 10.048962 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878597 2.532867 9.734277 0.000000 25 C 2.085930 7.652770 5.207255 8.105121 0.000000 26 C 8.906062 3.021464 11.032091 1.398743 9.206075 27 C 8.104419 3.763968 9.682233 1.398495 7.991952 28 C 9.983152 4.400941 12.126405 2.417226 10.079480 29 C 9.272655 4.943521 10.907291 2.417659 8.979645 30 C 10.153742 5.204282 12.074614 2.792577 9.980268 31 C 11.406222 6.607972 13.338704 4.219633 11.089641 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642034 3.879259 34 H 2.643291 4.396712 5.189315 5.919755 4.126104 35 H 6.313293 4.840971 5.711875 4.818375 6.491326 36 H 5.974598 5.788529 4.304075 6.340351 6.423945 37 H 6.864766 4.694054 5.912770 5.331803 7.509857 38 H 3.744704 5.587406 5.047728 5.585470 3.223569 39 H 4.672181 7.181951 3.363874 7.314768 4.223444 40 H 4.584982 8.497380 2.156068 9.953549 5.815336 41 H 5.640006 9.352901 2.136454 9.738874 5.285541 42 H 1.077141 6.814441 4.892901 8.220900 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436302 44 H 3.126614 8.501054 5.733564 8.715835 1.076988 45 H 9.008614 2.724174 11.278824 2.156086 9.527869 46 H 7.515297 4.023434 8.777884 2.138731 7.299295 47 H 10.822128 5.060442 13.114495 3.397066 10.976555 48 H 9.635709 5.881502 11.055434 3.397676 9.127279 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695714 4.976529 6.799538 6.207649 7.024804 34 H 6.917454 6.425285 8.151053 7.736745 8.517281 35 H 6.166104 4.570960 7.090865 5.751017 6.917351 36 H 7.647264 6.265159 8.686718 7.492921 8.623356 37 H 6.512479 5.468143 7.586729 6.707460 7.675692 38 H 6.887035 5.273224 7.747546 6.349507 7.517214 39 H 8.693800 6.914022 9.572506 7.983112 9.260655 40 H 11.119434 10.200996 12.348089 11.524679 12.538546 41 H 11.113132 9.380824 12.035428 10.449426 11.737692 42 H 9.182987 8.602543 10.339684 9.826400 10.637086 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819657 8.462205 10.591206 9.341127 10.375196 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341760 3.322683 0.000000 34 H 9.886225 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681992 0.000000 36 H 9.892012 2.505137 4.715656 4.516771 1.771068 37 H 8.973425 2.479928 4.891429 4.823016 1.768440 38 H 8.688011 4.021712 2.538029 3.479886 3.448042 39 H 10.405970 4.269858 4.487346 4.652019 3.446326 40 H 13.891130 4.515131 6.118418 4.702039 6.468375 41 H 12.874684 5.757679 6.553064 6.206232 5.492555 42 H 11.935980 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593345 5.157135 5.899028 44 H 11.396543 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836610 5.865830 6.895573 6.650222 46 H 4.586521 5.539874 4.524917 5.958738 3.686518 47 H 2.666466 8.938912 7.668180 8.969829 8.116812 48 H 2.667199 8.010818 6.718814 8.293317 5.949836 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994806 6.192365 5.970177 4.938494 0.000000 41 H 4.430768 6.196509 4.715913 2.495081 4.285203 42 H 6.209644 6.989639 4.556368 5.338330 4.225039 43 H 6.830801 5.667523 6.562432 8.233631 9.334851 44 H 7.100687 8.264437 3.741261 4.581378 6.583573 45 H 7.981692 6.759195 7.385340 9.195615 11.159099 46 H 5.409142 4.818985 4.404729 5.906536 9.444277 47 H 9.681145 8.514753 8.760336 10.623424 13.249251 48 H 7.714027 7.088289 6.465737 7.962756 11.861773 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391718 7.460995 0.000000 44 H 5.482551 4.154861 9.288143 0.000000 45 H 11.553774 9.165574 2.252279 10.218961 0.000000 46 H 8.366600 8.073628 4.772867 7.742092 4.281010 47 H 13.082165 11.133670 4.696169 11.496043 2.449882 48 H 10.389591 10.275669 6.323408 9.379190 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945655972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547415438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000616 -0.000003409 -0.000002080 2 9 0.000000345 -0.000003662 -0.000001037 3 9 0.000000233 -0.000000294 -0.000000904 4 8 -0.000000209 0.000001415 0.000000619 5 7 -0.000000761 -0.000001837 0.000003103 6 7 0.000000316 0.000000184 -0.000001384 7 7 -0.000000937 -0.000000290 0.000004007 8 7 -0.000001156 -0.000002475 0.000005256 9 7 -0.000000413 0.000005423 0.000000896 10 6 0.000000022 -0.000000374 -0.000000059 11 6 0.000000495 -0.000000678 -0.000001996 12 6 -0.000000254 -0.000001947 0.000001340 13 6 0.000000060 -0.000000353 -0.000000263 14 6 0.000000783 0.000001041 -0.000003295 15 6 0.000000523 -0.000001058 -0.000001822 16 6 0.000000245 -0.000001989 -0.000000795 17 6 -0.000000008 0.000001338 0.000000003 18 6 0.000000308 -0.000000575 -0.000001320 19 6 0.000000342 -0.000002019 -0.000000966 20 6 0.000000011 0.000001385 -0.000000242 21 6 -0.000000837 -0.000003175 0.000003644 22 6 0.000000469 -0.000002526 -0.000001597 23 6 0.000000164 -0.000000313 -0.000000681 24 6 0.000000210 0.000000690 -0.000000831 25 6 -0.000001327 -0.000000655 0.000005284 26 6 0.000000172 0.000000007 -0.000000831 27 6 -0.000000006 0.000002603 -0.000000361 28 6 0.000000045 0.000001212 -0.000000332 29 6 -0.000000197 0.000003826 0.000000054 30 6 -0.000000136 0.000003147 0.000000049 31 6 -0.000000117 0.000004456 0.000000446 32 1 0.000000704 -0.000001964 -0.000002591 33 1 -0.000000374 -0.000001699 0.000001713 34 1 -0.000000076 -0.000003381 0.000000733 35 1 0.000000605 0.000002312 -0.000002732 36 1 0.000000813 0.000001343 -0.000003440 37 1 0.000001133 0.000000749 -0.000004684 38 1 -0.000000517 0.000001492 0.000001929 39 1 -0.000000156 0.000002638 0.000000325 40 1 0.000000433 -0.000003335 -0.000001352 41 1 -0.000000079 0.000002695 -0.000000037 42 1 -0.000000603 -0.000004533 0.000003020 43 1 0.000000509 -0.000003465 -0.000001616 44 1 -0.000001581 0.000000365 0.000006370 45 1 0.000000341 -0.000001457 -0.000001212 46 1 -0.000000000 0.000003115 -0.000000347 47 1 0.000000106 0.000000709 -0.000000411 48 1 -0.000000259 0.000005320 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001936 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 0.000000019 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= 3.18D-12 DEPred=-9.49D-12 R=-3.35D-01 Trust test=-3.35D-01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00224 0.00313 0.00339 0.00602 Eigenvalues --- 0.00742 0.00991 0.01390 0.01491 0.01601 Eigenvalues --- 0.01795 0.01869 0.01945 0.02119 0.02123 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02232 Eigenvalues --- 0.02236 0.02245 0.02256 0.02282 0.02286 Eigenvalues --- 0.02304 0.02317 0.02326 0.02336 0.02484 Eigenvalues --- 0.02515 0.02551 0.03143 0.03728 0.03978 Eigenvalues --- 0.04744 0.04925 0.05212 0.05604 0.05675 Eigenvalues --- 0.05762 0.06007 0.06176 0.06480 0.06682 Eigenvalues --- 0.07746 0.08287 0.08455 0.09257 0.12659 Eigenvalues --- 0.14968 0.15354 0.15658 0.15984 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16030 Eigenvalues --- 0.16055 0.16062 0.16122 0.16833 0.17057 Eigenvalues --- 0.18352 0.19588 0.20488 0.21993 0.22299 Eigenvalues --- 0.22848 0.22909 0.23346 0.24041 0.24176 Eigenvalues --- 0.24536 0.24734 0.24919 0.24968 0.25078 Eigenvalues --- 0.25164 0.25651 0.26015 0.27378 0.27534 Eigenvalues --- 0.29171 0.29469 0.29608 0.30768 0.32290 Eigenvalues --- 0.32708 0.33197 0.33773 0.34905 0.34968 Eigenvalues --- 0.35020 0.35117 0.35313 0.35560 0.35886 Eigenvalues --- 0.35937 0.35958 0.35986 0.36009 0.36049 Eigenvalues --- 0.36148 0.36238 0.36477 0.36507 0.36566 Eigenvalues --- 0.37229 0.41701 0.42593 0.42935 0.43470 Eigenvalues --- 0.43795 0.44828 0.45708 0.45957 0.46593 Eigenvalues --- 0.47147 0.47374 0.47814 0.48151 0.48406 Eigenvalues --- 0.48755 0.49281 0.49619 0.50417 0.52673 Eigenvalues --- 0.53646 0.53829 0.56226 0.57072 0.61317 Eigenvalues --- 0.65594 0.66226 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.60526677D-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= 1.29031062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-3.514713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575582 2.602844 2 9 0 -3.555524 -0.939214 1.736259 3 9 0 -6.925954 -0.954093 -1.501491 4 8 0 -0.782205 0.310150 -1.217502 5 7 0 -2.177675 1.986193 0.806247 6 7 0 1.561677 -1.046287 0.238706 7 7 0 -1.968586 2.726231 -0.303370 8 7 0 -3.789748 3.459413 0.799844 9 7 0 8.652821 0.785359 -1.743781 10 6 0 -1.501968 -0.187016 -0.117405 11 6 0 -0.865042 -1.549569 0.272168 12 6 0 -1.372004 0.812380 1.051575 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773321 -2.476904 -0.936304 15 6 0 0.490033 -1.368816 0.889338 16 6 0 -3.929121 -0.765155 0.447850 17 6 0 -3.408108 -0.224600 -1.795767 18 6 0 2.653998 -0.937596 1.067522 19 6 0 -5.261121 -0.958823 0.142344 20 6 0 -4.735911 -0.409038 -2.155710 21 6 0 -3.272583 2.426754 1.439586 22 6 0 2.394062 -1.187710 2.387595 23 6 0 -5.639506 -0.773207 -1.175268 24 6 0 3.949914 -0.572971 0.485798 25 6 0 -2.960319 3.596861 -0.258779 26 6 0 5.119905 -0.547937 1.251942 27 6 0 4.023283 -0.240712 -0.870671 28 6 0 6.329636 -0.198248 0.684511 29 6 0 5.228552 0.109694 -1.449177 30 6 0 6.390555 0.133353 -0.673025 31 6 0 7.638650 0.493259 -1.263971 32 1 0 -1.521595 -1.989186 1.023948 33 1 0 -0.327899 1.109796 1.131730 34 1 0 -1.694879 0.379516 1.993350 35 1 0 -0.095315 -2.053730 -1.672951 36 1 0 -1.753101 -2.610037 -1.391970 37 1 0 -0.396271 -3.451813 -0.632678 38 1 0 -1.016354 1.248829 -1.307181 39 1 0 -2.679268 0.054730 -2.541710 40 1 0 -5.972493 -1.239961 0.903167 41 1 0 -5.070487 -0.274772 -3.173321 42 1 0 -3.641641 1.975374 2.345282 43 1 0 3.068411 -1.165611 3.226094 44 1 0 -3.080728 4.355185 -1.013995 45 1 0 5.090444 -0.809574 2.300162 46 1 0 3.118803 -0.260886 -1.459974 47 1 0 7.229053 -0.182700 1.282665 48 1 0 5.277295 0.366050 -2.497574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524668 4.239918 6.278902 0.000000 5 N 4.943220 3.364727 6.042936 2.975234 0.000000 6 N 2.557740 5.332905 8.664679 3.074776 4.847761 7 N 5.856286 4.484856 6.289338 2.842637 1.350046 8 N 7.009561 4.503293 5.883108 4.799256 2.183849 9 N 9.330414 12.811265 15.677456 9.461634 11.191260 10 C 3.789577 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343115 2.384226 3.809181 12 C 3.546207 2.881776 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953802 4.153039 6.363433 2.801217 4.992787 15 C 1.744155 4.155522 7.802879 2.979311 4.287150 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741480 3.629331 18 C 2.534165 6.245429 9.918446 4.311113 5.653483 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588561 21 C 5.786580 3.390842 5.781624 4.212138 1.339416 22 C 1.711089 5.990289 10.101597 5.032791 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617702 11.062507 5.106279 6.648259 25 C 6.974691 4.991034 6.162935 4.057807 2.083522 26 C 4.695919 8.697742 12.363214 6.455181 7.737902 27 C 4.961599 8.045018 10.990570 4.849377 6.798753 28 C 6.066681 9.968530 13.455875 7.379323 8.784130 29 C 6.276377 9.402510 12.201082 6.018560 7.966203 30 C 6.750104 10.289778 13.386497 7.195568 8.890210 31 C 8.173335 11.677452 14.638269 8.422974 10.142726 32 H 2.790244 2.397227 6.054449 3.295108 4.035030 33 H 3.243299 3.870589 7.397825 2.522839 2.072603 34 H 3.182719 2.295025 6.430907 3.338766 2.055168 35 H 4.383066 4.983764 6.920710 2.503433 5.177222 36 H 4.821985 3.978215 5.432546 3.082299 5.112509 37 H 3.909387 4.680374 7.044871 3.826660 5.900493 38 H 5.133766 4.527410 6.309833 0.971590 2.521696 39 H 6.389509 4.478478 4.487105 2.327577 3.897558 40 H 6.933894 2.574146 2.602535 5.817144 4.981777 41 H 8.296690 5.180788 2.588291 4.749392 5.414544 42 H 5.646886 2.978783 5.845181 4.862384 2.124133 43 H 2.443595 6.793187 11.058125 6.062233 6.581106 44 H 7.928729 5.984980 6.573572 4.656923 3.121043 45 H 4.426278 8.665308 12.604256 6.936552 7.929291 46 H 4.887393 7.431195 10.068733 3.950030 6.183672 47 H 6.765477 10.820590 14.446826 8.406783 9.665279 48 H 7.096329 9.881687 12.314798 6.193485 8.313644 6 7 8 9 10 6 N 0.000000 7 N 5.195045 0.000000 8 N 7.018116 2.251947 0.000000 9 N 7.587457 10.892936 12.978371 0.000000 10 C 3.201731 2.956234 4.401332 10.330070 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566775 2.419630 3.593833 10.407298 1.543436 13 C 4.633334 3.283988 4.146958 11.748519 1.526391 14 C 2.979854 5.376046 6.881344 10.007324 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501967 4.074040 4.241497 12.865171 2.558287 17 C 5.432588 3.606504 4.522697 12.103253 2.540017 18 C 1.375469 6.055679 7.805588 6.845281 4.386283 19 C 6.824039 4.961760 4.702984 14.149114 3.846347 20 C 6.767491 4.573747 4.959378 13.448213 3.829148 21 C 6.072412 2.197268 1.320271 12.451637 3.520098 22 C 2.308807 6.449257 7.896594 7.754569 4.738719 23 C 7.343768 5.146059 5.023718 14.388292 4.310674 24 C 2.447194 6.821741 8.732760 5.378979 5.498711 25 C 6.500366 1.320424 1.351861 12.040548 4.057647 26 C 3.733093 7.961524 9.779834 4.820117 6.771600 27 C 2.817654 6.710222 8.804828 4.821593 5.576620 28 C 4.863265 8.853755 10.760748 3.501610 7.872561 29 C 4.198954 7.743251 9.879699 3.502704 6.867427 30 C 5.053797 8.759845 10.810669 2.586403 7.918539 31 C 6.446537 9.909990 11.986062 1.159346 9.237331 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002779 2.713711 4.197052 9.435420 2.149534 34 H 3.964448 3.294982 3.911355 11.009349 2.193959 35 H 2.723050 5.313466 7.082252 9.197572 2.807672 36 H 4.011505 5.450434 6.766846 10.951516 2.749294 37 H 3.221712 6.383482 7.831529 10.053569 3.485251 38 H 3.782006 2.024129 4.125281 9.690117 1.926925 39 H 5.189275 3.556986 4.898062 11.383618 2.705870 40 H 7.565893 5.763477 5.182583 15.000269 4.704875 41 H 7.498184 5.183090 5.600935 13.838231 4.699006 42 H 6.375156 3.221530 2.147717 13.011163 3.913944 43 H 3.347980 7.278385 8.620434 7.726032 5.746738 44 H 7.231672 2.096506 2.143625 12.286269 4.891620 45 H 4.093633 8.313255 9.966595 5.620304 7.049263 46 H 2.434544 6.011832 8.165505 5.639197 4.812428 47 H 5.827073 9.776193 11.615166 3.481900 8.842564 48 H 4.825737 7.930182 10.131788 3.483992 7.206212 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847732 4.481991 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389916 5.858012 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858847 5.813937 20 C 4.709462 4.805664 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431077 5.994749 5.372746 22 C 3.902273 4.468620 6.135046 4.768924 2.429588 23 C 5.049090 5.067986 2.784303 5.161341 6.495275 24 C 4.917640 5.528301 6.988331 5.287370 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635924 8.274184 6.575670 4.716040 27 C 5.187958 5.823500 7.003827 5.292662 4.105376 28 C 7.332086 7.776333 9.373389 7.633565 5.959291 29 C 6.545844 7.093297 8.268685 6.555609 5.487095 30 C 7.507949 7.980767 9.375653 7.629146 6.285988 31 C 8.879507 9.308892 10.672534 8.926953 7.694595 32 H 1.090641 2.805693 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715229 1.085615 2.893405 4.194195 3.008213 35 H 2.151777 4.155426 3.522552 1.086930 2.716076 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752026 3.734429 39 H 3.712560 3.898034 2.124242 3.552342 4.882934 40 H 5.155586 5.039705 3.415712 5.651997 6.463825 41 H 5.584108 5.719302 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754555 6.230477 5.511271 43 H 4.934081 5.325248 7.128365 5.814116 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009792 45 H 6.334680 6.778860 8.536786 6.902061 4.844271 46 H 4.531229 5.256151 6.165942 4.509278 3.695566 47 H 8.270659 8.661511 10.351783 8.615403 6.853902 48 H 7.004953 7.550420 8.521517 6.865122 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742101 0.000000 19 C 1.380241 2.780109 7.969035 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406297 4.185158 6.825075 4.135124 4.807202 22 C 6.627504 7.217567 1.368473 7.980938 8.490257 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881470 7.711510 1.466544 9.225508 9.080088 25 C 4.523835 4.143237 7.337638 5.119458 4.774756 26 C 9.087278 9.062013 2.503306 10.448240 10.429213 27 C 8.078012 7.488768 2.473293 9.367072 8.854555 28 C 10.277134 10.048688 3.768772 11.628330 11.426181 29 C 9.392926 8.650074 3.749522 10.663391 10.002940 30 C 10.419184 9.869269 4.258907 11.731122 11.237917 31 C 11.761262 11.082825 5.685944 13.057195 12.439417 32 H 2.761580 3.824066 4.306196 3.977804 4.789459 33 H 4.117273 4.454048 3.617685 5.440106 5.704795 34 H 2.947995 4.202085 4.637313 4.235027 5.204267 35 H 4.566869 3.786212 4.039143 5.583875 4.947039 36 H 3.394642 2.931282 5.316830 4.169752 3.784819 37 H 4.568009 4.564959 4.303035 5.521089 5.514580 38 H 3.952275 2.851350 4.887857 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345652 4.694966 7.053590 4.010631 5.209777 43 H 7.539527 8.249236 2.209788 8.884446 9.510188 44 H 5.392091 4.657550 8.076715 5.859173 5.171166 45 H 9.207910 9.452208 2.733507 10.575129 10.796874 46 H 7.318969 6.535644 2.657482 8.560237 7.886858 47 H 11.204509 11.073739 4.641905 12.566111 12.451266 48 H 9.732074 8.733707 4.614226 10.944527 10.048977 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878611 2.532867 9.734280 0.000000 25 C 2.085930 7.652765 5.207253 8.105134 0.000000 26 C 8.906056 3.021463 11.032090 1.398743 9.206065 27 C 8.104463 3.763970 9.682243 1.398494 7.992001 28 C 9.983155 4.400941 12.126405 2.417226 10.079479 29 C 9.272703 4.943523 10.907301 2.417659 8.979699 30 C 10.153770 5.204283 12.074620 2.792578 9.980297 31 C 11.406254 6.607973 13.338712 4.219634 11.089675 32 H 4.768567 4.223064 4.824141 5.677383 5.909250 33 H 3.240419 3.776877 6.089426 4.642048 3.879258 34 H 2.643291 4.396710 5.189315 5.919766 4.126104 35 H 6.313292 4.840974 5.711871 4.818374 6.491325 36 H 5.974596 5.788531 4.304073 6.340349 6.423946 37 H 6.864765 4.694057 5.912770 5.331796 7.509857 38 H 3.744703 5.587399 5.047729 5.585476 3.223569 39 H 4.672176 7.181949 3.363874 7.314771 4.223441 40 H 4.584981 8.497381 2.156068 9.953553 5.815338 41 H 5.640001 9.352900 2.136455 9.738876 5.285537 42 H 1.077141 6.814440 4.892896 8.220915 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436295 44 H 3.126614 8.501048 5.733564 8.715848 1.076988 45 H 9.008587 2.724172 11.278819 2.156087 9.527835 46 H 7.515362 4.023436 8.777898 2.138731 7.299370 47 H 10.822118 5.060440 13.114493 3.397067 10.976540 48 H 9.635774 5.881503 11.055449 3.397677 9.127356 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695708 4.976572 6.799540 6.207691 7.024827 34 H 6.917451 6.425316 8.151056 7.736776 8.517300 35 H 6.166112 4.570945 7.090870 5.751003 6.917347 36 H 7.647269 6.265147 8.686722 7.492909 8.623352 37 H 6.512487 5.468114 7.586732 6.707431 7.675679 38 H 6.887027 5.273255 7.747544 6.349539 7.517229 39 H 8.693797 6.914033 9.572505 7.983124 9.260662 40 H 11.119434 10.201007 12.348091 11.524691 12.538553 41 H 11.113129 9.380832 12.035428 10.449435 11.737696 42 H 9.182983 8.602584 10.339689 9.826444 10.637113 43 H 2.913318 4.307053 4.246295 5.305730 5.284607 44 H 9.819645 8.462256 10.591204 9.341183 10.375226 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341786 3.322682 0.000000 34 H 9.886245 2.565251 1.773227 0.000000 35 H 8.152830 3.051509 4.234174 4.681993 0.000000 36 H 9.892008 2.505137 4.715657 4.516770 1.771068 37 H 8.973410 2.479928 4.891430 4.823016 1.768440 38 H 8.688029 4.021712 2.538028 3.479886 3.448042 39 H 10.405977 4.269861 4.487345 4.652019 3.446325 40 H 13.891139 4.515132 6.118418 4.702040 6.468371 41 H 12.874690 5.757683 6.553063 6.206231 5.492552 42 H 11.936010 4.685963 3.633569 2.541752 6.704946 43 H 6.618128 5.157120 4.593339 5.157132 5.899031 44 H 11.396579 6.843621 4.765999 5.174036 7.100782 45 H 4.570971 6.836613 5.865804 6.895555 6.650238 46 H 4.586521 5.539871 4.524980 5.958783 3.686489 47 H 2.666467 8.938913 7.668171 8.969823 8.116821 48 H 2.667200 8.010815 6.718869 8.293359 5.949814 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046419 4.599166 2.390652 0.000000 40 H 4.994801 6.192363 5.970178 4.938494 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209640 6.989638 4.556367 5.338326 4.225037 43 H 6.830802 5.667527 6.562424 8.233627 9.334852 44 H 7.100688 8.264438 3.741262 4.581374 6.583576 45 H 7.981705 6.759218 7.385319 9.195607 11.159095 46 H 5.409120 4.818939 4.404782 5.906555 9.444293 47 H 9.681153 8.514764 8.760326 10.623420 13.249250 48 H 7.714008 7.088249 6.465784 7.962774 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391716 7.460993 0.000000 44 H 5.482548 4.154860 9.288135 0.000000 45 H 11.553768 9.165549 2.252272 10.218925 0.000000 46 H 8.366613 8.073687 4.772871 7.742169 4.281011 47 H 13.082162 11.133662 4.696166 11.496026 2.449881 48 H 10.389605 10.275729 6.323411 9.379272 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941372523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543131990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3348 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2376 715. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000633 -0.000003410 -0.000002110 2 9 0.000000382 -0.000003687 -0.000000988 3 9 0.000000292 -0.000000287 -0.000000868 4 8 -0.000000154 0.000001432 0.000000617 5 7 -0.000000524 -0.000001917 0.000002735 6 7 0.000000423 0.000000241 -0.000001416 7 7 -0.000001091 -0.000000229 0.000004190 8 7 -0.000001271 -0.000002268 0.000005063 9 7 -0.000000429 0.000005419 0.000000892 10 6 0.000000083 -0.000000292 -0.000000099 11 6 0.000000517 -0.000000669 -0.000002025 12 6 -0.000000316 -0.000001860 0.000001373 13 6 0.000000108 -0.000000334 -0.000000318 14 6 0.000000779 0.000001026 -0.000003315 15 6 0.000000398 -0.000001103 -0.000001731 16 6 0.000000209 -0.000002002 -0.000000704 17 6 -0.000000097 0.000001313 -0.000000103 18 6 0.000000353 -0.000000610 -0.000001208 19 6 0.000000298 -0.000002016 -0.000000969 20 6 0.000000037 0.000001368 -0.000000179 21 6 -0.000000782 -0.000003165 0.000003804 22 6 0.000000517 -0.000002497 -0.000001698 23 6 0.000000124 -0.000000289 -0.000000841 24 6 0.000000191 0.000000666 -0.000000795 25 6 -0.000001211 -0.000000807 0.000005299 26 6 0.000000131 -0.000000009 -0.000000878 27 6 -0.000000029 0.000002604 -0.000000308 28 6 0.000000043 0.000001151 -0.000000233 29 6 -0.000000307 0.000003862 -0.000000002 30 6 -0.000000201 0.000003111 0.000000138 31 6 0.000000053 0.000004522 0.000000382 32 1 0.000000646 -0.000001979 -0.000002552 33 1 -0.000000387 -0.000001714 0.000001722 34 1 -0.000000078 -0.000003412 0.000000748 35 1 0.000000613 0.000002323 -0.000002734 36 1 0.000000805 0.000001350 -0.000003439 37 1 0.000001134 0.000000744 -0.000004673 38 1 -0.000000535 0.000001448 0.000001947 39 1 -0.000000168 0.000002621 0.000000360 40 1 0.000000414 -0.000003332 -0.000001333 41 1 -0.000000068 0.000002684 -0.000000009 42 1 -0.000000664 -0.000004593 0.000003150 43 1 0.000000485 -0.000003464 -0.000001659 44 1 -0.000001592 0.000000345 0.000006390 45 1 0.000000353 -0.000001497 -0.000001234 46 1 0.000000004 0.000003161 -0.000000351 47 1 0.000000122 0.000000678 -0.000000442 48 1 -0.000000243 0.000005375 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001939 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 0.000000058 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 DE= -2.27D-12 DEPred=-3.51D-12 R= 6.47D-01 Trust test= 6.47D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00254 0.00299 0.00393 0.00611 Eigenvalues --- 0.00737 0.00992 0.01377 0.01507 0.01601 Eigenvalues --- 0.01793 0.01873 0.01945 0.02119 0.02123 Eigenvalues --- 0.02180 0.02187 0.02203 0.02225 0.02232 Eigenvalues --- 0.02238 0.02243 0.02256 0.02285 0.02287 Eigenvalues --- 0.02307 0.02317 0.02325 0.02335 0.02482 Eigenvalues --- 0.02514 0.02551 0.03135 0.03743 0.03969 Eigenvalues --- 0.04803 0.04925 0.05207 0.05600 0.05675 Eigenvalues --- 0.05762 0.05998 0.06123 0.06365 0.06593 Eigenvalues --- 0.07729 0.08341 0.08507 0.09231 0.12592 Eigenvalues --- 0.14955 0.15285 0.15643 0.15982 0.15997 Eigenvalues --- 0.16001 0.16005 0.16005 0.16012 0.16031 Eigenvalues --- 0.16043 0.16059 0.16120 0.16824 0.17059 Eigenvalues --- 0.18356 0.19471 0.20395 0.21995 0.22257 Eigenvalues --- 0.22821 0.22861 0.23323 0.24017 0.24160 Eigenvalues --- 0.24519 0.24744 0.24906 0.24971 0.25075 Eigenvalues --- 0.25179 0.25657 0.26015 0.27362 0.27495 Eigenvalues --- 0.29086 0.29405 0.29580 0.30562 0.32294 Eigenvalues --- 0.32631 0.33143 0.33710 0.34888 0.34968 Eigenvalues --- 0.35017 0.35110 0.35322 0.35532 0.35886 Eigenvalues --- 0.35937 0.35964 0.35985 0.36008 0.36043 Eigenvalues --- 0.36148 0.36239 0.36476 0.36506 0.36567 Eigenvalues --- 0.36987 0.41627 0.42617 0.42934 0.43502 Eigenvalues --- 0.43851 0.44765 0.45644 0.45925 0.46602 Eigenvalues --- 0.47127 0.47353 0.47776 0.48138 0.48410 Eigenvalues --- 0.48724 0.49171 0.49577 0.50464 0.52648 Eigenvalues --- 0.53652 0.53819 0.56167 0.57041 0.61028 Eigenvalues --- 0.65665 0.66207 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.98266447D-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= 1.35522245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007942 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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0.00001 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00001 -0.00001 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000534 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-5.017810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575626 2.602855 2 9 0 -3.555518 -0.939166 1.736277 3 9 0 -6.925960 -0.954083 -1.501460 4 8 0 -0.782198 0.310104 -1.217518 5 7 0 -2.177638 1.986200 0.806207 6 7 0 1.561667 -1.046298 0.238721 7 7 0 -1.968533 2.726224 -0.303417 8 7 0 -3.789705 3.459427 0.799766 9 7 0 8.652777 0.785465 -1.743770 10 6 0 -1.501962 -0.187034 -0.117408 11 6 0 -0.865050 -1.549587 0.272186 12 6 0 -1.371980 0.812382 1.051552 13 6 0 -2.968242 -0.396573 -0.486168 14 6 0 -0.773339 -2.476942 -0.936271 15 6 0 0.490026 -1.368838 0.889354 16 6 0 -3.929119 -0.765133 0.447867 17 6 0 -3.408108 -0.224634 -1.795764 18 6 0 2.653992 -0.937617 1.067533 19 6 0 -5.261122 -0.958794 0.142369 20 6 0 -4.735914 -0.409066 -2.155698 21 6 0 -3.272552 2.426773 1.439526 22 6 0 2.394061 -1.187748 2.387605 23 6 0 -5.639509 -0.773204 -1.175244 24 6 0 3.949901 -0.572972 0.485809 25 6 0 -2.960265 3.596856 -0.258851 26 6 0 5.119916 -0.548058 1.251919 27 6 0 4.023238 -0.240571 -0.870627 28 6 0 6.329640 -0.198342 0.684488 29 6 0 5.228499 0.109863 -1.449132 30 6 0 6.390526 0.133405 -0.673013 31 6 0 7.638614 0.493340 -1.263959 32 1 0 -1.521608 -1.989186 1.023973 33 1 0 -0.327870 1.109786 1.131692 34 1 0 -1.694854 0.379541 1.993339 35 1 0 -0.095334 -2.053783 -1.672928 36 1 0 -1.753122 -2.610076 -1.391933 37 1 0 -0.396294 -3.451849 -0.632632 38 1 0 -1.016329 1.248787 -1.307207 39 1 0 -2.679267 0.054671 -2.541716 40 1 0 -5.972493 -1.239907 0.903203 41 1 0 -5.070492 -0.274820 -3.173311 42 1 0 -3.641622 1.975406 2.345224 43 1 0 3.068413 -1.165649 3.226102 44 1 0 -3.080663 4.355172 -1.014077 45 1 0 5.090480 -0.809817 2.300110 46 1 0 3.118738 -0.260657 -1.459903 47 1 0 7.229077 -0.182890 1.282615 48 1 0 5.277217 0.366332 -2.497502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524689 4.239916 6.278901 0.000000 5 N 4.943255 3.364722 6.042943 2.975233 0.000000 6 N 2.557740 5.332892 8.664673 3.074763 4.847731 7 N 5.856319 4.484859 6.289360 2.842641 1.350046 8 N 7.009599 4.503278 5.883095 4.799246 2.183849 9 N 9.330414 12.811228 15.677430 9.461590 11.191159 10 C 3.789595 2.866870 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343112 2.384226 3.809181 12 C 3.546239 2.881771 6.362779 2.397667 1.444690 13 C 4.969329 2.361898 4.123732 2.411027 2.823632 14 C 3.953789 4.153046 6.363433 2.801215 4.992787 15 C 1.744154 4.155518 7.802875 2.979314 4.287147 16 C 5.207237 1.352726 3.580033 3.719240 3.281147 17 C 6.196133 3.606605 3.604718 2.741480 3.629338 18 C 2.534165 6.245417 9.918441 4.311110 5.653463 19 C 6.516566 2.334526 2.339633 4.849758 4.315269 20 C 7.348909 4.101440 2.349760 4.126651 4.588568 21 C 5.786617 3.390822 5.781607 4.212129 1.339416 22 C 1.711089 5.990285 10.101595 5.032802 5.785776 23 C 7.458878 3.584344 1.339437 4.976827 4.850259 24 C 3.972556 7.617682 11.062497 5.106262 6.648214 25 C 6.974727 4.991028 6.162943 4.057802 2.083522 26 C 4.695921 8.697742 12.363215 6.455193 7.737921 27 C 4.961594 8.044969 10.990540 4.849309 6.798613 28 C 6.066683 9.968522 13.455870 7.379322 8.784123 29 C 6.276373 9.402460 12.201049 6.018490 7.966057 30 C 6.750103 10.289747 13.386477 7.195532 8.890128 31 C 8.173335 11.677418 14.638246 8.422934 10.142634 32 H 2.790240 2.397230 6.054442 3.295109 4.035033 33 H 3.243341 3.870586 7.397826 2.522835 2.072603 34 H 3.182748 2.295025 6.430913 3.338767 2.055169 35 H 4.383058 4.983766 6.920707 2.503427 5.177216 36 H 4.821973 3.978225 5.432546 3.082299 5.112513 37 H 3.909361 4.680385 7.044872 3.826657 5.900493 38 H 5.133787 4.527408 6.309843 0.971590 2.521693 39 H 6.389519 4.478477 4.487105 2.327578 3.897567 40 H 6.933894 2.574146 2.602537 5.817143 4.981777 41 H 8.296695 5.180788 2.588290 4.749392 5.414552 42 H 5.646923 2.978752 5.845149 4.862373 2.124133 43 H 2.443596 6.793183 11.058123 6.062245 6.581117 44 H 7.928764 5.984977 6.573587 4.656919 3.121043 45 H 4.426282 8.665329 12.604268 6.936590 7.929376 46 H 4.887385 7.431126 10.068690 3.949914 6.183463 47 H 6.765481 10.820594 14.446829 8.406797 9.665309 48 H 7.096324 9.881621 12.314753 6.193387 8.313443 6 7 8 9 10 6 N 0.000000 7 N 5.195012 0.000000 8 N 7.018085 2.251947 0.000000 9 N 7.587455 10.892814 12.978251 0.000000 10 C 3.201716 2.956241 4.401324 10.330031 0.000000 11 C 2.478584 4.453264 5.824274 10.005278 1.553703 12 C 3.566746 2.419630 3.593833 10.407224 1.543436 13 C 4.633324 3.284003 4.146946 11.748484 1.526390 14 C 2.979867 5.376051 6.881334 10.007349 2.538721 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501957 4.074052 4.241482 12.865136 2.558285 17 C 5.432580 3.606528 4.522687 12.103221 2.540016 18 C 1.375468 6.055656 7.805569 6.845281 4.386275 19 C 6.824031 4.961777 4.702969 14.149083 3.846347 20 C 6.767484 4.573772 4.959367 13.448184 3.829147 21 C 6.072383 2.197268 1.320270 12.451536 3.520088 22 C 2.308807 6.449264 7.896608 7.754570 4.738725 23 C 7.343760 5.146080 5.023704 14.388263 4.310673 24 C 2.447192 6.821688 8.732715 5.378979 5.498693 25 C 6.500333 1.320424 1.351861 12.040418 4.057645 26 C 3.733088 7.961539 9.779863 4.820119 6.771607 27 C 2.817655 6.710061 8.804673 4.821594 5.576561 28 C 4.863260 8.853740 10.760748 3.501611 7.872557 29 C 4.198953 7.743079 9.879530 3.502704 6.867368 30 C 5.053794 8.759748 10.810578 2.586403 7.918507 31 C 6.446535 9.909878 11.985954 1.159346 9.237295 32 H 3.318470 4.919024 5.906091 10.903082 2.133281 33 H 3.002741 2.713703 4.197056 9.435333 2.149532 34 H 3.964421 3.294983 3.911357 11.009279 2.193962 35 H 2.723065 5.313464 7.082237 9.197598 2.807667 36 H 4.011516 5.450447 6.766837 10.951540 2.749295 37 H 3.221730 6.383487 7.831522 10.053614 3.485251 38 H 3.781981 2.024131 4.125273 9.690040 1.926926 39 H 5.189267 3.557011 4.898055 11.383585 2.705871 40 H 7.565884 5.763491 5.182567 15.000238 4.704874 41 H 7.498178 5.183117 5.600925 13.838205 4.699006 42 H 6.375130 3.221530 2.147716 13.011076 3.913931 43 H 3.347980 7.278393 8.620453 7.726034 5.746745 44 H 7.231640 2.096507 2.143624 12.286125 4.891620 45 H 4.093625 8.313339 9.966703 5.620307 7.049294 46 H 2.434548 6.011592 8.165274 5.639197 4.812336 47 H 5.827068 9.776219 11.615212 3.481901 8.842574 48 H 4.825739 7.929943 10.131549 3.483991 7.206132 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057470 0.000000 15 C 1.499933 2.872472 3.846684 2.481309 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481988 17 C 3.535401 3.650812 1.392152 3.571221 4.869754 18 C 3.659336 4.389897 5.858005 4.258093 2.213695 19 C 4.437492 4.369108 2.443041 4.858851 5.813934 20 C 4.709458 4.805667 2.431491 4.633045 6.124047 21 C 4.792723 2.523679 3.431062 5.994739 5.372741 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049087 5.067988 2.784303 5.161340 6.495271 24 C 4.917638 5.528263 6.988316 5.287382 3.573091 25 C 5.581918 3.463106 3.999902 6.490960 6.154754 26 C 6.146768 6.635937 8.274188 6.575654 4.716037 27 C 5.187957 5.823389 7.003780 5.292713 4.105374 28 C 7.332082 7.776326 9.373385 7.633557 5.959288 29 C 6.545842 7.093185 8.268636 6.555658 5.487093 30 C 7.507946 7.980704 9.375624 7.629167 6.285986 31 C 8.879504 9.308823 10.672502 8.926977 7.694593 32 H 1.090641 2.805696 2.628629 2.154151 2.109414 33 H 2.845976 1.088594 3.443567 4.164076 2.621309 34 H 2.715231 1.085616 2.893411 4.194198 3.008208 35 H 2.151777 4.155420 3.522548 1.086930 2.716079 36 H 2.163931 4.222452 2.682634 1.088727 3.431713 37 H 2.158014 4.687441 3.996383 1.088487 2.727809 38 H 3.216872 2.425012 2.681656 3.752025 3.734427 39 H 3.712556 3.898039 2.124242 3.552334 4.882933 40 H 5.155585 5.039704 3.415712 5.652001 6.463820 41 H 5.584104 5.719306 3.413944 5.321579 6.972911 42 H 4.942917 2.859631 3.754532 6.230462 5.511266 43 H 4.934082 5.325257 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782301 7.211628 7.009790 45 H 6.334673 6.778925 8.536810 6.902018 4.844266 46 H 4.531229 5.255984 6.165870 4.509365 3.695564 47 H 8.270654 8.661532 10.351790 8.615382 6.853899 48 H 7.004953 7.550270 8.521449 6.865194 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614460 6.742096 0.000000 19 C 1.380241 2.780110 7.969028 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406278 4.185145 6.825058 4.135105 4.807187 22 C 6.627503 7.217571 1.368473 7.980935 8.490258 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881454 7.711498 1.466544 9.225495 9.080077 25 C 4.523834 4.143242 7.337616 5.119460 4.774764 26 C 9.087280 9.062017 2.503305 10.448242 10.429216 27 C 8.077968 7.488727 2.473292 9.367035 8.854521 28 C 10.277129 10.048685 3.768772 11.628325 11.426178 29 C 9.392879 8.650030 3.749521 10.663351 10.002902 30 C 10.419156 9.869245 4.258906 11.731098 11.237896 31 C 11.761231 11.082796 5.685944 13.057168 12.439392 32 H 2.761578 3.824061 4.306196 3.977801 4.789452 33 H 4.117272 4.454048 3.617662 5.440106 5.704796 34 H 2.948000 4.202091 4.637292 4.235032 5.204273 35 H 4.566869 3.786204 4.039152 5.583876 4.947034 36 H 3.394649 2.931278 5.316836 4.169758 3.784816 37 H 4.568016 4.564955 4.303042 5.521096 5.514577 38 H 3.952278 2.851362 4.887843 4.999296 4.159775 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633344 1.078861 3.402396 41 H 3.828324 2.159554 8.836951 3.390855 1.079583 42 H 3.345620 4.694943 7.053577 4.010596 5.209749 43 H 7.539526 8.249240 2.209788 8.884444 9.510189 44 H 5.392094 4.657562 8.076693 5.859181 5.171181 45 H 9.207930 9.452228 2.733506 10.575146 10.796891 46 H 7.318904 6.535580 2.657480 8.560182 7.886806 47 H 11.204514 11.073746 4.641905 12.566115 12.451271 48 H 9.732011 8.733645 4.614225 10.944472 10.048924 21 22 23 24 25 21 C 0.000000 22 C 6.787791 0.000000 23 C 4.762285 8.797953 0.000000 24 C 7.878570 2.532867 9.734268 0.000000 25 C 2.085930 7.652775 5.207259 8.105084 0.000000 26 C 8.906084 3.021468 11.032091 1.398742 9.206088 27 C 8.104325 3.763965 9.682208 1.398494 7.991835 28 C 9.983156 4.400944 12.126401 2.417226 10.079472 29 C 9.272555 4.943519 10.907264 2.417658 8.979518 30 C 10.153691 5.204283 12.074598 2.792577 9.980196 31 C 11.406162 6.607973 13.338686 4.219634 11.089558 32 H 4.768562 4.223062 4.824135 5.677384 5.909250 33 H 3.240427 3.776889 6.089426 4.642001 3.879256 34 H 2.643293 4.396711 5.189320 5.919729 4.126105 35 H 6.313277 4.840974 5.711869 4.818389 6.491315 36 H 5.974586 5.788527 4.304074 6.340361 6.423946 37 H 6.864757 4.694046 5.912771 5.331815 7.509854 38 H 3.744695 5.587405 5.047738 5.585441 3.223564 39 H 4.672168 7.181955 3.363874 7.314760 4.223448 40 H 4.584961 8.497376 2.156069 9.953538 5.815339 41 H 5.639988 9.352902 2.136454 9.738867 5.285547 42 H 1.077141 6.814456 4.892863 8.220881 3.142381 43 H 7.503678 1.076251 9.764925 2.938961 8.436309 44 H 3.126613 8.501058 5.733577 8.715795 1.076988 45 H 9.008686 2.724181 11.278834 2.156086 9.527935 46 H 7.515155 4.023428 8.777848 2.138730 7.299123 47 H 10.822161 5.060447 13.114497 3.397066 10.976579 48 H 9.635567 5.881498 11.055398 3.397676 9.127100 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709177 3.710025 2.447097 2.447447 1.427058 32 H 6.799900 6.114938 8.060053 7.489071 8.365824 33 H 5.695724 4.976433 6.799532 6.207555 7.024752 34 H 6.917458 6.425217 8.151045 7.736675 8.517241 35 H 6.166098 4.571002 7.090865 5.751056 6.917370 36 H 7.647256 6.265193 8.686715 7.492955 8.623372 37 H 6.512458 5.468200 7.586719 6.707516 7.675716 38 H 6.887037 5.273141 7.747535 6.349422 7.517166 39 H 8.693803 6.913992 9.572503 7.983079 9.260637 40 H 11.119433 10.200970 12.348084 11.524651 12.538528 41 H 11.113133 9.380802 12.035426 10.449401 11.737677 42 H 9.183014 8.602461 10.339695 9.826314 10.637045 43 H 2.913329 4.307046 4.246303 5.305725 5.284607 44 H 9.819668 8.462082 10.591195 9.340990 10.375117 45 H 1.080782 3.393614 2.125947 3.862858 3.379237 46 H 3.382498 1.079709 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151206 48 H 3.862513 2.141850 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341704 3.322685 0.000000 34 H 9.886181 2.565258 1.773228 0.000000 35 H 8.152855 3.051508 4.234163 4.681991 0.000000 36 H 9.892031 2.505135 4.715655 4.516776 1.771068 37 H 8.973452 2.479930 4.891425 4.823021 1.768440 38 H 8.687958 4.021713 2.538016 3.479884 3.448036 39 H 10.405949 4.269855 4.487345 4.652025 3.446314 40 H 13.891111 4.515129 6.118417 4.702043 6.468372 41 H 12.874668 5.757675 6.553064 6.206238 5.492545 42 H 11.935931 4.685953 3.633581 2.541755 6.704929 43 H 6.618129 5.157119 4.593353 5.157133 5.899031 44 H 11.396451 6.843623 4.765996 5.174037 7.100773 45 H 4.570973 6.836603 5.865885 6.895610 6.650199 46 H 4.586523 5.539879 4.524775 5.958641 3.686589 47 H 2.666467 8.938908 7.668197 8.969838 8.116802 48 H 2.667200 8.010822 6.718689 8.293226 5.949890 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789100 0.000000 39 H 3.046411 4.599157 2.390668 0.000000 40 H 4.994808 6.192372 5.970182 4.938495 0.000000 41 H 4.430765 6.196506 4.715926 2.495081 4.285203 42 H 6.209624 6.989627 4.556358 5.338309 4.225000 43 H 6.830799 5.667516 6.562431 8.233634 9.334846 44 H 7.100691 8.264436 3.741260 4.581388 6.583582 45 H 7.981667 6.759142 7.385371 9.195629 11.159109 46 H 5.409197 4.819081 4.404601 5.906489 9.444240 47 H 9.681133 8.514726 8.760342 10.623428 13.249252 48 H 7.714076 7.088370 6.465621 7.962709 11.861736 41 42 43 44 45 41 H 0.000000 42 H 6.128574 0.000000 43 H 10.391719 7.461015 0.000000 44 H 5.482566 4.154860 9.288149 0.000000 45 H 11.553784 9.165649 2.252296 10.219028 0.000000 46 H 8.366567 8.073502 4.772859 7.741912 4.281010 47 H 13.082168 11.133709 4.696178 11.496066 2.449883 48 H 10.389556 10.275545 6.323403 9.378995 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896740 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2960467828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2562227070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2765 2586. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000556 -0.000003210 -0.000001976 2 9 0.000000275 -0.000003686 -0.000001169 3 9 0.000000572 -0.000000241 -0.000000725 4 8 -0.000000199 0.000001384 0.000000766 5 7 -0.000000253 -0.000002087 0.000002610 6 7 0.000000289 0.000000382 -0.000001454 7 7 -0.000001380 -0.000000906 0.000003840 8 7 -0.000001521 -0.000002800 0.000004779 9 7 -0.000000105 0.000005404 0.000000788 10 6 0.000000383 0.000000073 -0.000000368 11 6 0.000000405 -0.000000633 -0.000001695 12 6 -0.000000296 -0.000001504 0.000001479 13 6 -0.000000111 -0.000000294 -0.000000127 14 6 0.000000814 0.000000759 -0.000003570 15 6 0.000000438 -0.000001237 -0.000001899 16 6 -0.000000096 -0.000002154 -0.000000551 17 6 -0.000000133 0.000001323 -0.000000157 18 6 0.000000099 -0.000000670 -0.000001208 19 6 0.000000966 -0.000001929 -0.000000616 20 6 0.000000065 0.000001362 -0.000000175 21 6 -0.000000786 -0.000002973 0.000004220 22 6 0.000000637 -0.000002636 -0.000001649 23 6 -0.000000412 -0.000000340 -0.000001268 24 6 0.000000367 0.000000726 -0.000000593 25 6 -0.000000920 0.000000018 0.000005767 26 6 0.000000309 0.000000006 -0.000000705 27 6 0.000000157 0.000002723 -0.000000917 28 6 0.000000146 0.000001193 -0.000000177 29 6 -0.000000286 0.000003780 0.000000049 30 6 0.000000063 0.000003154 -0.000000131 31 6 -0.000000960 0.000004422 0.000000767 32 1 0.000000697 -0.000001943 -0.000002630 33 1 -0.000000433 -0.000001667 0.000001903 34 1 -0.000000081 -0.000003566 0.000000558 35 1 0.000000662 0.000002291 -0.000002774 36 1 0.000000936 0.000001383 -0.000003354 37 1 0.000001098 0.000000782 -0.000004680 38 1 -0.000000692 0.000001366 0.000001963 39 1 -0.000000140 0.000002686 0.000000388 40 1 0.000000311 -0.000003346 -0.000001367 41 1 -0.000000080 0.000002695 -0.000000092 42 1 -0.000000583 -0.000004599 0.000003031 43 1 0.000000545 -0.000003489 -0.000001622 44 1 -0.000001513 0.000000301 0.000006316 45 1 0.000000357 -0.000001427 -0.000001262 46 1 0.000000067 0.000003115 -0.000000309 47 1 0.000000052 0.000000704 -0.000000404 48 1 -0.000000289 0.000005306 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000001949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000116 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= 3.32D-11 DEPred=-5.02D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00217 0.00314 0.00320 0.00616 Eigenvalues --- 0.00744 0.00991 0.01397 0.01502 0.01600 Eigenvalues --- 0.01795 0.01869 0.01945 0.02119 0.02123 Eigenvalues --- 0.02180 0.02187 0.02202 0.02226 0.02233 Eigenvalues --- 0.02236 0.02246 0.02256 0.02286 0.02286 Eigenvalues --- 0.02305 0.02317 0.02326 0.02336 0.02485 Eigenvalues --- 0.02515 0.02552 0.03137 0.03744 0.03985 Eigenvalues --- 0.04753 0.04924 0.05208 0.05604 0.05675 Eigenvalues --- 0.05764 0.06014 0.06159 0.06507 0.06768 Eigenvalues --- 0.07752 0.08287 0.08436 0.09252 0.12631 Eigenvalues --- 0.14894 0.15282 0.15658 0.15985 0.15999 Eigenvalues --- 0.16001 0.16005 0.16005 0.16013 0.16029 Eigenvalues --- 0.16045 0.16058 0.16124 0.16854 0.17059 Eigenvalues --- 0.18366 0.19580 0.20740 0.21985 0.22283 Eigenvalues --- 0.22832 0.22893 0.23338 0.24028 0.24198 Eigenvalues --- 0.24542 0.24737 0.24922 0.24964 0.25078 Eigenvalues --- 0.25138 0.25649 0.26010 0.27374 0.27565 Eigenvalues --- 0.29139 0.29454 0.29611 0.30876 0.32311 Eigenvalues --- 0.32673 0.33164 0.33745 0.34896 0.34968 Eigenvalues --- 0.35023 0.35107 0.35321 0.35524 0.35881 Eigenvalues --- 0.35936 0.35956 0.35986 0.36005 0.36047 Eigenvalues --- 0.36149 0.36236 0.36478 0.36508 0.36554 Eigenvalues --- 0.37078 0.41682 0.42652 0.42936 0.43497 Eigenvalues --- 0.43860 0.44833 0.45694 0.45960 0.46566 Eigenvalues --- 0.47125 0.47369 0.47812 0.48144 0.48411 Eigenvalues --- 0.48728 0.49291 0.49651 0.50444 0.52684 Eigenvalues --- 0.53651 0.53827 0.56216 0.57092 0.61262 Eigenvalues --- 0.65623 0.66243 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.57171645D-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: 0.61127 0.38873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002927 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 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-2.94915 D43 1.25181 -0.00000 -0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 -0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91619 -0.00000 -0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 -0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 -0.00000 0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 -0.00000 0.00000 -0.00000 0.10528 D50 1.18708 -0.00000 -0.00000 0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 -0.00000 0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 -0.00000 0.00000 0.00000 -0.93404 D53 2.20838 0.00000 -0.00000 0.00000 0.00000 2.20838 D54 1.12746 -0.00000 0.00000 0.00001 0.00001 1.12747 D55 -0.97146 -0.00000 0.00000 0.00001 0.00001 -0.97146 D56 -3.06656 -0.00000 0.00000 0.00001 0.00001 -3.06655 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13801 0.00000 0.00000 0.00001 0.00001 -3.13800 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05009 D60 -3.11160 0.00000 0.00000 0.00001 0.00001 -3.11159 D61 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0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13776 -0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D88 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D89 -3.05214 -0.00000 -0.00004 0.00000 -0.00004 -3.05218 D90 0.08935 -0.00000 -0.00004 0.00000 -0.00004 0.08931 D91 0.09320 -0.00000 -0.00004 0.00000 -0.00004 0.09315 D92 -3.04850 -0.00000 -0.00004 0.00000 -0.00004 -3.04854 D93 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 0.00000 -0.00000 -3.13870 D102 0.00985 -0.00000 -0.00001 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-3.780629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575612 2.602849 2 9 0 -3.555519 -0.939181 1.736271 3 9 0 -6.925960 -0.954088 -1.501466 4 8 0 -0.782203 0.310119 -1.217518 5 7 0 -2.177652 1.986197 0.806217 6 7 0 1.561671 -1.046292 0.238715 7 7 0 -1.968566 2.726217 -0.303412 8 7 0 -3.789711 3.459431 0.799808 9 7 0 8.652795 0.785427 -1.743767 10 6 0 -1.501964 -0.187027 -0.117412 11 6 0 -0.865047 -1.549580 0.272175 12 6 0 -1.371988 0.812382 1.051555 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476928 -0.936286 15 6 0 0.490028 -1.368829 0.889346 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408111 -0.224626 -1.795767 18 6 0 2.653993 -0.937610 1.067528 19 6 0 -5.261122 -0.958803 0.142362 20 6 0 -4.735916 -0.409060 -2.155702 21 6 0 -3.272549 2.426777 1.439560 22 6 0 2.394061 -1.187738 2.387600 23 6 0 -5.639510 -0.773206 -1.175251 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960291 3.596857 -0.258825 26 6 0 5.119911 -0.548015 1.251929 27 6 0 4.023255 -0.240621 -0.870642 28 6 0 6.329638 -0.198309 0.684500 29 6 0 5.228520 0.109804 -1.449146 30 6 0 6.390537 0.133387 -0.673013 31 6 0 7.638628 0.493312 -1.263958 32 1 0 -1.521604 -1.989185 1.023959 33 1 0 -0.327880 1.109791 1.131701 34 1 0 -1.694862 0.379531 1.993337 35 1 0 -0.095318 -2.053767 -1.672936 36 1 0 -1.753109 -2.610058 -1.391955 37 1 0 -0.396288 -3.451838 -0.632650 38 1 0 -1.016348 1.248798 -1.307209 39 1 0 -2.679271 0.054687 -2.541717 40 1 0 -5.972493 -1.239922 0.903193 41 1 0 -5.070494 -0.274809 -3.173315 42 1 0 -3.641603 1.975413 2.345266 43 1 0 3.068412 -1.165642 3.226098 44 1 0 -3.080701 4.355171 -1.014051 45 1 0 5.090466 -0.809731 2.300131 46 1 0 3.118763 -0.260738 -1.459928 47 1 0 7.229068 -0.182822 1.282637 48 1 0 5.277248 0.366233 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524685 4.239918 6.278902 0.000000 5 N 4.943244 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664676 3.074770 4.847740 7 N 5.856313 4.484849 6.289335 2.842636 1.350046 8 N 7.009583 4.503288 5.883118 4.799258 2.183849 9 N 9.330413 12.811240 15.677444 9.461609 11.191195 10 C 3.789590 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343113 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363438 2.801215 4.992787 15 C 1.744155 4.155518 7.802877 2.979315 4.287147 16 C 5.207233 1.352726 3.580032 3.719242 3.281145 17 C 6.196130 3.606606 3.604718 2.741481 3.629337 18 C 2.534165 6.245419 9.918444 4.311115 5.653470 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588566 21 C 5.786600 3.390838 5.781634 4.212141 1.339416 22 C 1.711089 5.990285 10.101595 5.032803 5.785775 23 C 7.458876 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617688 11.062503 5.106272 6.648231 25 C 6.974717 4.991026 6.162937 4.057808 2.083522 26 C 4.695920 8.697740 12.363216 6.455193 7.737914 27 C 4.961596 8.044986 10.990555 4.849337 6.798664 28 C 6.066682 9.968523 13.455874 7.379326 8.784126 29 C 6.276375 9.402478 12.201065 6.018518 7.966109 30 C 6.750103 10.289757 13.386488 7.195549 8.890157 31 C 8.173335 11.677429 14.638259 8.422951 10.142667 32 H 2.790242 2.397229 6.054442 3.295108 4.035031 33 H 3.243328 3.870587 7.397826 2.522839 2.072604 34 H 3.182737 2.295023 6.430909 3.338766 2.055169 35 H 4.383057 4.983772 6.920720 2.503432 5.177221 36 H 4.821978 3.978229 5.432552 3.082292 5.112510 37 H 3.909370 4.680381 7.044872 3.826659 5.900493 38 H 5.133789 4.527407 6.309830 0.971590 2.521696 39 H 6.389516 4.478477 4.487105 2.327577 3.897565 40 H 6.933892 2.574146 2.602535 5.817144 4.981774 41 H 8.296693 5.180788 2.588291 4.749392 5.414551 42 H 5.646900 2.978782 5.845197 4.862387 2.124133 43 H 2.443596 6.793183 11.058124 6.062246 6.581117 44 H 7.928755 5.984971 6.573570 4.656923 3.121043 45 H 4.426280 8.665319 12.604264 6.936581 7.929346 46 H 4.887388 7.431151 10.068710 3.949958 6.183538 47 H 6.765480 10.820590 14.446830 8.406796 9.665298 48 H 7.096326 9.881645 12.314775 6.193425 8.313515 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587455 10.892870 12.978291 0.000000 10 C 3.201721 2.956232 4.401334 10.330045 0.000000 11 C 2.478584 4.453257 5.824282 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407249 1.543436 13 C 4.633328 3.283985 4.146962 11.748499 1.526391 14 C 2.979861 5.376044 6.881348 10.007338 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501961 4.074034 4.241497 12.865150 2.558287 17 C 5.432585 3.606506 4.522710 12.103238 2.540017 18 C 1.375468 6.055672 7.805573 6.845280 4.386279 19 C 6.824034 4.961755 4.702986 14.149096 3.846347 20 C 6.767488 4.573748 4.959392 13.448200 3.829148 21 C 6.072390 2.197268 1.320271 12.451564 3.520100 22 C 2.308807 6.449272 7.896601 7.754569 4.738725 23 C 7.343764 5.146056 5.023727 14.388278 4.310675 24 C 2.447193 6.821717 8.732728 5.378979 5.498701 25 C 6.500347 1.320424 1.351861 12.040472 4.057647 26 C 3.733090 7.961545 9.779847 4.820118 6.771605 27 C 2.817655 6.710127 8.804728 4.821593 5.576583 28 C 4.863262 8.853758 10.760743 3.501610 7.872559 29 C 4.198954 7.743150 9.879590 3.502704 6.867389 30 C 5.053795 8.759794 10.810608 2.586403 7.918519 31 C 6.446536 9.909929 11.985989 1.159346 9.237308 32 H 3.318469 4.919015 5.906097 10.903082 2.133281 33 H 3.002752 2.713713 4.197052 9.435362 2.149533 34 H 3.964426 3.294982 3.911355 11.009301 2.193959 35 H 2.723055 5.313464 7.082256 9.197583 2.807672 36 H 4.011510 5.450430 6.766851 10.951527 2.749293 37 H 3.221727 6.383480 7.831532 10.053602 3.485251 38 H 3.781997 2.024128 4.125283 9.690079 1.926924 39 H 5.189272 3.556991 4.898076 11.383604 2.705870 40 H 7.565887 5.763470 5.182582 15.000250 4.704876 41 H 7.498182 5.183093 5.600952 13.838222 4.699006 42 H 6.375133 3.221530 2.147717 13.011091 3.913947 43 H 3.347980 7.278403 8.620443 7.726032 5.746745 44 H 7.231655 2.096506 2.143625 12.286191 4.891619 45 H 4.093628 8.313321 9.966657 5.620305 7.049284 46 H 2.434547 6.011684 8.165358 5.639197 4.812370 47 H 5.827070 9.776223 11.615189 3.481900 8.842571 48 H 4.825739 7.930037 10.131635 3.483991 7.206161 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847740 4.481989 17 C 3.535401 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389903 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858855 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431083 5.994754 5.372741 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528275 6.988323 5.287376 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146769 6.635931 8.274188 6.575658 4.716038 27 C 5.187958 5.823427 7.003800 5.292694 4.105375 28 C 7.332083 7.776327 9.373388 7.633558 5.959289 29 C 6.545843 7.093223 8.268656 6.555639 5.487094 30 C 7.507947 7.980725 9.375637 7.629158 6.285987 31 C 8.879505 9.308845 10.672516 8.926967 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085616 2.893406 4.194195 3.008206 35 H 2.151777 4.155424 3.522558 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712556 3.898037 2.124242 3.552336 4.882934 40 H 5.155587 5.039704 3.415712 5.652006 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942929 2.859630 3.754564 6.230483 5.511264 43 H 4.934082 5.325257 7.128368 5.814111 3.485650 44 H 6.436582 4.442722 4.782295 7.211628 7.009793 45 H 6.334675 6.778901 8.536802 6.902031 4.844268 46 H 4.531229 5.256042 6.165899 4.509333 3.695565 47 H 8.270656 8.661523 10.351790 8.615388 6.853900 48 H 7.004954 7.550322 8.521477 6.865168 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406300 4.185171 6.825058 4.135129 4.807216 22 C 6.627503 7.217571 1.368473 7.980935 8.490260 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711506 1.466544 9.225500 9.080084 25 C 4.523831 4.143243 7.337629 5.119454 4.774763 26 C 9.087279 9.062019 2.503305 10.448241 10.429218 27 C 8.077985 7.488746 2.473293 9.367050 8.854538 28 C 10.277131 10.048690 3.768772 11.628327 11.426183 29 C 9.392898 8.650051 3.749521 10.663367 10.002921 30 C 10.419167 9.869258 4.258906 11.731107 11.237908 31 C 11.761243 11.082811 5.685943 13.057179 12.439407 32 H 2.761578 3.824059 4.306196 3.977800 4.789451 33 H 4.117272 4.454050 3.617670 5.440106 5.704798 34 H 2.947995 4.202087 4.637297 4.235028 5.204269 35 H 4.566878 3.786217 4.039142 5.583886 4.947047 36 H 3.394653 2.931277 5.316831 4.169763 3.784817 37 H 4.568014 4.564955 4.303041 5.521094 5.514577 38 H 3.952272 2.851350 4.887859 4.999286 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345659 4.694980 7.053570 4.010642 5.209794 43 H 7.539526 8.249241 2.209788 8.884444 9.510191 44 H 5.392085 4.657554 8.076708 5.859167 5.171170 45 H 9.207921 9.452223 2.733506 10.575139 10.796887 46 H 7.318930 6.535608 2.657481 8.560204 7.886830 47 H 11.204512 11.073748 4.641905 12.566114 12.451273 48 H 9.732036 8.733673 4.614226 10.944495 10.048950 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762314 8.797955 0.000000 24 C 7.878578 2.532867 9.734274 0.000000 25 C 2.085930 7.652777 5.207255 8.105107 0.000000 26 C 8.906065 3.021466 11.032092 1.398743 9.206086 27 C 8.104370 3.763967 9.682224 1.398494 7.991901 28 C 9.983146 4.400942 12.126405 2.417226 10.079481 29 C 9.272603 4.943520 10.907282 2.417659 8.979590 30 C 10.153711 5.204282 12.074609 2.792577 9.980239 31 C 11.406186 6.607972 13.338699 4.219634 11.089606 32 H 4.768570 4.223064 4.824135 5.677384 5.909249 33 H 3.240418 3.776887 6.089427 4.642017 3.879259 34 H 2.643290 4.396710 5.189316 5.919739 4.126104 35 H 6.313296 4.840968 5.711881 4.818377 6.491327 36 H 5.974603 5.788527 4.304079 6.340354 6.423945 37 H 6.864768 4.694050 5.912771 5.331811 7.509857 38 H 3.744705 5.587416 5.047726 5.585466 3.223570 39 H 4.672190 7.181955 3.363874 7.314768 4.223451 40 H 4.584983 8.497377 2.156068 9.953544 5.815332 41 H 5.640017 9.352903 2.136454 9.738874 5.285547 42 H 1.077141 6.814437 4.892911 8.220880 3.142381 43 H 7.503664 1.076251 9.764926 2.938961 8.436311 44 H 3.126614 8.501063 5.733563 8.715824 1.076988 45 H 9.008640 2.724177 11.278829 2.156086 9.527904 46 H 7.515227 4.023431 8.777870 2.138731 7.299218 47 H 10.822134 5.060444 13.114498 3.397066 10.976571 48 H 9.635638 5.881500 11.055422 3.397677 9.127199 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695718 4.976481 6.799534 6.207602 7.024777 34 H 6.917453 6.425249 8.151046 7.736708 8.517258 35 H 6.166096 4.570976 7.090860 5.751032 6.917356 36 H 7.647258 6.265173 8.686715 7.492934 8.623360 37 H 6.512471 5.468173 7.586727 6.707490 7.675706 38 H 6.887046 5.273193 7.747551 6.349475 7.517200 39 H 8.693805 6.914012 9.572509 7.983101 9.260652 40 H 11.119433 10.200985 12.348086 11.524667 12.538538 41 H 11.113135 9.380818 12.035431 10.449419 11.737690 42 H 9.182985 8.602495 10.339675 9.826349 10.637054 43 H 2.913323 4.307048 4.246298 5.305726 5.284606 44 H 9.819670 8.462154 10.591210 9.341070 10.375168 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341731 3.322686 0.000000 34 H 9.886200 2.565254 1.773227 0.000000 35 H 8.152840 3.051509 4.234167 4.681991 0.000000 36 H 9.892018 2.505138 4.715654 4.516773 1.771068 37 H 8.973441 2.479927 4.891428 4.823016 1.768440 38 H 8.687995 4.021712 2.538030 3.479887 3.448041 39 H 10.405965 4.269854 4.487347 4.652021 3.446327 40 H 13.891122 4.515130 6.118418 4.702040 6.468382 41 H 12.874682 5.757674 6.553066 6.206235 5.492558 42 H 11.935943 4.685967 3.633566 2.541751 6.704951 43 H 6.618127 5.157120 4.593352 5.157134 5.899024 44 H 11.396509 6.843619 4.766001 5.174036 7.100783 45 H 4.570972 6.836607 5.865855 6.895588 6.650206 46 H 4.586522 5.539876 4.524846 5.958688 3.686549 47 H 2.666466 8.938910 7.668186 8.969830 8.116802 48 H 2.667199 8.010820 6.718751 8.293271 5.949859 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789101 0.000000 39 H 3.046407 4.599159 2.390654 0.000000 40 H 4.994815 6.192370 5.970174 4.938494 0.000000 41 H 4.430764 6.196506 4.715912 2.495081 4.285203 42 H 6.209652 6.989642 4.556370 5.338340 4.225045 43 H 6.830799 5.667519 6.562443 8.233635 9.334847 44 H 7.100685 8.264437 3.741262 4.581383 6.583567 45 H 7.981678 6.759171 7.385365 9.195625 11.159102 46 H 5.409165 4.819034 4.404676 5.906518 9.444262 47 H 9.681137 8.514742 8.760350 10.623430 13.249251 48 H 7.714047 7.088331 6.465689 7.962739 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391720 7.460991 0.000000 44 H 5.482556 4.154861 9.288154 0.000000 45 H 11.553781 9.165593 2.252285 10.219000 0.000000 46 H 8.366589 8.073563 4.772863 7.742013 4.281010 47 H 13.082170 11.133672 4.696172 11.496064 2.449883 48 H 10.389581 10.275602 6.323406 9.379106 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949723979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551483464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003419 -0.000002068 2 9 0.000000333 -0.000003645 -0.000001106 3 9 0.000000124 -0.000000302 -0.000000950 4 8 -0.000000214 0.000001433 0.000000606 5 7 -0.000000747 -0.000001941 0.000003202 6 7 0.000000250 0.000000181 -0.000001262 7 7 -0.000000905 -0.000000310 0.000004124 8 7 -0.000001148 -0.000002471 0.000005102 9 7 -0.000000430 0.000005443 0.000000909 10 6 -0.000000092 -0.000000441 -0.000000001 11 6 0.000000510 -0.000000656 -0.000001916 12 6 -0.000000258 -0.000001943 0.000001310 13 6 -0.000000021 -0.000000387 -0.000000230 14 6 0.000000786 0.000001059 -0.000003277 15 6 0.000000573 -0.000001069 -0.000001947 16 6 0.000000328 -0.000001952 -0.000000886 17 6 0.000000096 0.000001335 0.000000140 18 6 0.000000358 -0.000000564 -0.000001424 19 6 0.000000372 -0.000002013 -0.000000957 20 6 -0.000000011 0.000001397 -0.000000315 21 6 -0.000000729 -0.000003197 0.000003537 22 6 0.000000498 -0.000002517 -0.000001631 23 6 0.000000250 -0.000000327 -0.000000524 24 6 0.000000133 0.000000685 -0.000000852 25 6 -0.000001476 -0.000000519 0.000005338 26 6 0.000000152 -0.000000015 -0.000000872 27 6 -0.000000018 0.000002606 -0.000000281 28 6 0.000000083 0.000001197 -0.000000305 29 6 -0.000000252 0.000003845 0.000000022 30 6 -0.000000198 0.000003130 0.000000120 31 6 -0.000000017 0.000004459 0.000000378 32 1 0.000000746 -0.000001947 -0.000002621 33 1 -0.000000378 -0.000001705 0.000001714 34 1 -0.000000070 -0.000003356 0.000000714 35 1 0.000000598 0.000002295 -0.000002734 36 1 0.000000820 0.000001338 -0.000003445 37 1 0.000001132 0.000000744 -0.000004692 38 1 -0.000000500 0.000001511 0.000001911 39 1 -0.000000157 0.000002642 0.000000295 40 1 0.000000438 -0.000003330 -0.000001359 41 1 -0.000000092 0.000002698 -0.000000071 42 1 -0.000000613 -0.000004543 0.000003031 43 1 0.000000527 -0.000003466 -0.000001574 44 1 -0.000001569 0.000000344 0.000006391 45 1 0.000000357 -0.000001488 -0.000001194 46 1 0.000000012 0.000003140 -0.000000349 47 1 0.000000110 0.000000684 -0.000000420 48 1 -0.000000254 0.000005355 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000045 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= -1.77D-11 DEPred=-3.78D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00085 0.00248 0.00307 0.00365 0.00610 Eigenvalues --- 0.00738 0.00993 0.01384 0.01501 0.01601 Eigenvalues --- 0.01812 0.01876 0.01944 0.02119 0.02123 Eigenvalues --- 0.02180 0.02186 0.02204 0.02225 0.02232 Eigenvalues --- 0.02237 0.02245 0.02256 0.02284 0.02286 Eigenvalues --- 0.02308 0.02318 0.02326 0.02336 0.02482 Eigenvalues --- 0.02517 0.02553 0.03148 0.03763 0.03977 Eigenvalues --- 0.04862 0.04927 0.05210 0.05604 0.05677 Eigenvalues --- 0.05763 0.06002 0.06139 0.06522 0.06770 Eigenvalues --- 0.07719 0.08358 0.08511 0.09269 0.12806 Eigenvalues --- 0.14983 0.15379 0.15642 0.15985 0.15998 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16034 Eigenvalues --- 0.16050 0.16099 0.16128 0.16883 0.17091 Eigenvalues --- 0.18375 0.19610 0.20464 0.21996 0.22311 Eigenvalues --- 0.22814 0.22927 0.23347 0.24098 0.24218 Eigenvalues --- 0.24542 0.24748 0.24912 0.24968 0.25073 Eigenvalues --- 0.25162 0.25664 0.26025 0.27396 0.27495 Eigenvalues --- 0.29102 0.29589 0.29614 0.30616 0.32292 Eigenvalues --- 0.32606 0.33214 0.33720 0.34882 0.34968 Eigenvalues --- 0.35035 0.35114 0.35326 0.35536 0.35895 Eigenvalues --- 0.35936 0.35961 0.35984 0.36015 0.36064 Eigenvalues --- 0.36153 0.36237 0.36474 0.36508 0.36583 Eigenvalues --- 0.37249 0.41626 0.42613 0.42945 0.43497 Eigenvalues --- 0.43831 0.45070 0.45644 0.45913 0.46760 Eigenvalues --- 0.47114 0.47365 0.47784 0.48138 0.48408 Eigenvalues --- 0.48880 0.49351 0.49620 0.50441 0.52620 Eigenvalues --- 0.53673 0.53923 0.56133 0.57063 0.61105 Eigenvalues --- 0.65640 0.66209 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.78711377D-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: 0.63683 0.36317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 -0.00000 0.00000 -0.00000 1.89721 A11 1.92986 0.00000 -0.00000 0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 -0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 0.00000 2.03366 A30 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 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0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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 0.000011 0.000004 NO Predicted change in Energy=-9.776596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575609 2.602854 2 9 0 -3.555521 -0.939180 1.736271 3 9 0 -6.925957 -0.954089 -1.501472 4 8 0 -0.782200 0.310118 -1.217514 5 7 0 -2.177652 1.986198 0.806216 6 7 0 1.561670 -1.046292 0.238719 7 7 0 -1.968558 2.726221 -0.303410 8 7 0 -3.789716 3.459428 0.799793 9 7 0 8.652790 0.785431 -1.743774 10 6 0 -1.501964 -0.187028 -0.117408 11 6 0 -0.865047 -1.549580 0.272182 12 6 0 -1.371989 0.812383 1.051558 13 6 0 -2.968243 -0.396571 -0.486170 14 6 0 -0.773331 -2.476931 -0.936277 15 6 0 0.490029 -1.368828 0.889352 16 6 0 -3.929120 -0.765140 0.447861 17 6 0 -3.408107 -0.224627 -1.795766 18 6 0 2.653994 -0.937609 1.067531 19 6 0 -5.261122 -0.958803 0.142360 20 6 0 -4.735912 -0.409061 -2.155704 21 6 0 -3.272557 2.426774 1.439548 22 6 0 2.394063 -1.187735 2.387603 23 6 0 -5.639507 -0.773207 -1.175254 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960285 3.596857 -0.258832 26 6 0 5.119915 -0.548033 1.251923 27 6 0 4.023249 -0.240602 -0.870637 28 6 0 6.329642 -0.198326 0.684492 29 6 0 5.228512 0.109823 -1.449143 30 6 0 6.390535 0.133389 -0.673017 31 6 0 7.638624 0.493315 -1.263964 32 1 0 -1.521604 -1.989183 1.023967 33 1 0 -0.327881 1.109791 1.131706 34 1 0 -1.694866 0.379534 1.993340 35 1 0 -0.095321 -2.053771 -1.672929 36 1 0 -1.753111 -2.610063 -1.391944 37 1 0 -0.396288 -3.451839 -0.632638 38 1 0 -1.016343 1.248798 -1.307204 39 1 0 -2.679266 0.054686 -2.541715 40 1 0 -5.972494 -1.239923 0.903189 41 1 0 -5.070488 -0.274810 -3.173317 42 1 0 -3.641619 1.975408 2.345250 43 1 0 3.068415 -1.165637 3.226100 44 1 0 -3.080689 4.355172 -1.014057 45 1 0 5.090474 -0.809765 2.300121 46 1 0 3.118753 -0.260706 -1.459919 47 1 0 7.229074 -0.182854 1.282624 48 1 0 5.277237 0.366267 -2.497519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524684 4.239917 6.278901 0.000000 5 N 4.943247 3.364724 6.042939 2.975233 0.000000 6 N 2.557740 5.332897 8.664675 3.074766 4.847740 7 N 5.856312 4.484854 6.289343 2.842637 1.350046 8 N 7.009588 4.503287 5.883108 4.799253 2.183849 9 N 9.330413 12.811240 15.677437 9.461603 11.191192 10 C 3.789591 2.866872 5.650108 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823630 14 C 3.953792 4.153044 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979313 4.287147 16 C 5.207237 1.352726 3.580032 3.719241 3.281146 17 C 6.196132 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245422 9.918443 4.311112 5.653472 19 C 6.516567 2.334526 2.339633 4.849758 4.315266 20 C 7.348910 4.101441 2.349760 4.126652 4.588565 21 C 5.786606 3.390835 5.781623 4.212136 1.339416 22 C 1.711089 5.990290 10.101598 5.032801 5.785778 23 C 7.458880 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617690 11.062500 5.106268 6.648231 25 C 6.974718 4.991030 6.162939 4.057805 2.083522 26 C 4.695921 8.697746 12.363216 6.455192 7.737925 27 C 4.961596 8.044983 10.990548 4.849326 6.798651 28 C 6.066682 9.968528 13.455873 7.379325 8.784134 29 C 6.276374 9.402474 12.201057 6.018508 7.966097 30 C 6.750102 10.289757 13.386482 7.195543 8.890155 31 C 8.173335 11.677429 14.638252 8.422945 10.142664 32 H 2.790242 2.397228 6.054445 3.295108 4.035031 33 H 3.243328 3.870587 7.397826 2.522839 2.072603 34 H 3.182742 2.295023 6.430908 3.338766 2.055168 35 H 4.383057 4.983768 6.920715 2.503433 5.177221 36 H 4.821977 3.978223 5.432549 3.082296 5.112510 37 H 3.909368 4.680378 7.044871 3.826660 5.900493 38 H 5.133786 4.527407 6.309833 0.971590 2.521695 39 H 6.389517 4.478477 4.487106 2.327577 3.897563 40 H 6.933897 2.574146 2.602535 5.817144 4.981776 41 H 8.296695 5.180788 2.588291 4.749392 5.414549 42 H 5.646910 2.978774 5.845178 4.862381 2.124133 43 H 2.443596 6.793188 11.058127 6.062243 6.581119 44 H 7.928755 5.984976 6.573577 4.656921 3.121043 45 H 4.426281 8.665329 12.604268 6.936584 7.929365 46 H 4.887387 7.431144 10.068700 3.949941 6.183515 47 H 6.765480 10.820598 14.446831 8.406797 9.665312 48 H 7.096325 9.881639 12.314763 6.193411 8.313496 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587455 10.892858 12.978288 0.000000 10 C 3.201720 2.956235 4.401330 10.330042 0.000000 11 C 2.478583 4.453259 5.824279 10.005278 1.553703 12 C 3.566755 2.419630 3.593833 10.407248 1.543436 13 C 4.633327 3.283991 4.146956 11.748494 1.526391 14 C 2.979861 5.376047 6.881343 10.007338 2.538722 15 C 1.294515 4.923084 6.452619 8.843351 2.525520 16 C 5.501960 4.074041 4.241493 12.865147 2.558287 17 C 5.432582 3.606512 4.522699 12.103230 2.540017 18 C 1.375468 6.055668 7.805576 6.845280 4.386278 19 C 6.824033 4.961763 4.702980 14.149092 3.846347 20 C 6.767486 4.573755 4.959381 13.448191 3.829148 21 C 6.072391 2.197268 1.320271 12.451565 3.520096 22 C 2.308807 6.449269 7.896606 7.754569 4.738725 23 C 7.343763 5.146064 5.023718 14.388271 4.310674 24 C 2.447193 6.821711 8.732730 5.378979 5.498699 25 C 6.500344 1.320424 1.351861 12.040461 4.057646 26 C 3.733089 7.961548 9.779862 4.820118 6.771608 27 C 2.817655 6.710107 8.804714 4.821593 5.576576 28 C 4.863261 8.853758 10.760755 3.501610 7.872561 29 C 4.198954 7.743130 9.879575 3.502704 6.867383 30 C 5.053795 8.759784 10.810606 2.586403 7.918516 31 C 6.446535 9.909918 11.985986 1.159346 9.237305 32 H 3.318469 4.919018 5.906095 10.903081 2.133281 33 H 3.002753 2.713710 4.197053 9.435363 2.149533 34 H 3.964430 3.294982 3.911355 11.009304 2.193960 35 H 2.723056 5.313466 7.082250 9.197583 2.807672 36 H 4.011510 5.450435 6.766845 10.951527 2.749294 37 H 3.221727 6.383483 7.831528 10.053602 3.485251 38 H 3.781992 2.024128 4.125278 9.690069 1.926925 39 H 5.189268 3.556995 4.898065 11.383594 2.705870 40 H 7.565887 5.763479 5.182578 15.000248 4.704875 41 H 7.498180 5.183100 5.600939 13.838211 4.699006 42 H 6.375136 3.221530 2.147717 13.011098 3.913941 43 H 3.347980 7.278399 8.620450 7.726032 5.746745 44 H 7.231650 2.096506 2.143625 12.286175 4.891619 45 H 4.093627 8.313333 9.966683 5.620305 7.049290 46 H 2.434548 6.011653 8.165331 5.639197 4.812358 47 H 5.827069 9.776229 11.615209 3.481900 8.842575 48 H 4.825739 7.930008 10.131611 3.483991 7.206152 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389906 5.858008 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792728 2.523679 3.431075 5.994748 5.372743 22 C 3.902273 4.468629 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161343 6.495273 24 C 4.917638 5.528277 6.988321 5.287376 3.573092 25 C 5.581919 3.463106 3.999902 6.490964 6.154756 26 C 6.146769 6.635940 8.274190 6.575653 4.716038 27 C 5.187957 5.823419 7.003792 5.292698 4.105375 28 C 7.332082 7.776335 9.373388 7.633554 5.959289 29 C 6.545842 7.093217 8.268649 6.555643 5.487094 30 C 7.507946 7.980725 9.375633 7.629157 6.285986 31 C 8.879504 9.308846 10.672511 8.926966 7.694593 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155424 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752026 3.734431 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754552 6.230475 5.511267 43 H 4.934082 5.325259 7.128370 5.814111 3.485650 44 H 6.436582 4.442722 4.782298 7.211629 7.009791 45 H 6.334674 6.778917 8.536807 6.902023 4.844267 46 H 4.531229 5.256025 6.165888 4.509343 3.695565 47 H 8.270655 8.661535 10.351792 8.615382 6.853899 48 H 7.004953 7.550310 8.521466 6.865174 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185159 6.825063 4.135121 4.807204 22 C 6.627506 7.217571 1.368473 7.980939 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523834 4.143242 7.337627 5.119458 4.774762 26 C 9.087282 9.062018 2.503305 10.448244 10.429217 27 C 8.077980 7.488737 2.473292 9.367044 8.854529 28 C 10.277133 10.048688 3.768772 11.628329 11.426180 29 C 9.392892 8.650041 3.749521 10.663361 10.002911 30 C 10.419165 9.869251 4.258906 11.731105 11.237901 31 C 11.761240 11.082804 5.685943 13.057176 12.439398 32 H 2.761579 3.824062 4.306196 3.977802 4.789454 33 H 4.117272 4.454049 3.617672 5.440106 5.704797 34 H 2.947995 4.202086 4.637302 4.235027 5.204268 35 H 4.566874 3.786213 4.039143 5.583881 4.947042 36 H 3.394649 2.931278 5.316831 4.169758 3.784817 37 H 4.568012 4.564956 4.303040 5.521092 5.514577 38 H 3.952274 2.851352 4.887854 4.999289 4.159765 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345646 4.694965 7.053579 4.010625 5.209775 43 H 7.539530 8.249241 2.209788 8.884448 9.510192 44 H 5.392090 4.657556 8.076704 5.859174 5.171174 45 H 9.207928 9.452225 2.733506 10.575145 10.796889 46 H 7.318920 6.535595 2.657480 8.560195 7.886818 47 H 11.204517 11.073747 4.641905 12.566117 12.451272 48 H 9.732027 8.733660 4.614226 10.944486 10.048936 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762303 8.797957 0.000000 24 C 7.878583 2.532867 9.734272 0.000000 25 C 2.085930 7.652777 5.207257 8.105103 0.000000 26 C 8.906081 3.021467 11.032093 1.398743 9.206093 27 C 8.104360 3.763966 9.682217 1.398494 7.991881 28 C 9.983160 4.400943 12.126404 2.417226 10.079485 29 C 9.272593 4.943520 10.907273 2.417658 8.979569 30 C 10.153713 5.204282 12.074604 2.792577 9.980231 31 C 11.406188 6.607972 13.338693 4.219634 11.089597 32 H 4.768567 4.223064 4.824138 5.677384 5.909250 33 H 3.240421 3.776889 6.089427 4.642019 3.879258 34 H 2.643291 4.396717 5.189315 5.919744 4.126104 35 H 6.313290 4.840968 5.711876 4.818377 6.491325 36 H 5.974596 5.788527 4.304076 6.340353 6.423945 37 H 6.864764 4.694048 5.912770 5.331810 7.509856 38 H 3.744701 5.587411 5.047729 5.585459 3.223567 39 H 4.672179 7.181954 3.363874 7.314763 4.223447 40 H 4.584976 8.497381 2.156068 9.953545 5.815337 41 H 5.640004 9.352903 2.136455 9.738870 5.285545 42 H 1.077141 6.814450 4.892892 8.220889 3.142381 43 H 7.503673 1.076251 9.764929 2.938961 8.436311 44 H 3.126614 8.501061 5.733568 8.715816 1.076988 45 H 9.008666 2.724179 11.278833 2.156086 9.527922 46 H 7.515205 4.023430 8.777860 2.138731 7.299186 47 H 10.822156 5.060445 13.114499 3.397066 10.976582 48 H 9.635620 5.881500 11.055410 3.397676 9.127168 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114937 8.060054 7.489070 8.365823 33 H 5.695729 4.976473 6.799543 6.207595 7.024778 34 H 6.917465 6.425245 8.151057 7.736705 8.517262 35 H 6.166093 4.570982 7.090857 5.751037 6.917356 36 H 7.647254 6.265177 8.686711 7.492938 8.623360 37 H 6.512462 5.468181 7.586720 6.707496 7.675706 38 H 6.887046 5.273177 7.747549 6.349459 7.517191 39 H 8.693802 6.914001 9.572505 7.983090 9.260643 40 H 11.119437 10.200980 12.348089 11.524662 12.538536 41 H 11.113133 9.380808 12.035427 10.449408 11.737682 42 H 9.183006 8.602490 10.339694 9.826345 10.637061 43 H 2.913325 4.307047 4.246300 5.305726 5.284606 44 H 9.819675 8.462131 10.591211 9.341045 10.375155 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341732 3.322683 0.000000 34 H 9.886203 2.565253 1.773228 0.000000 35 H 8.152841 3.051509 4.234169 4.681992 0.000000 36 H 9.892018 2.505137 4.715655 4.516772 1.771068 37 H 8.973441 2.479928 4.891428 4.823016 1.768440 38 H 8.687985 4.021712 2.538028 3.479886 3.448042 39 H 10.405956 4.269857 4.487347 4.652020 3.446325 40 H 13.891120 4.515131 6.118417 4.702039 6.468377 41 H 12.874672 5.757678 6.553065 6.206234 5.492554 42 H 11.935950 4.685962 3.633571 2.541752 6.704944 43 H 6.618128 5.157120 4.593353 5.157140 5.899025 44 H 11.396494 6.843620 4.765999 5.174036 7.100781 45 H 4.570972 6.836605 5.865873 6.895607 6.650199 46 H 4.586522 5.539877 4.524828 5.958677 3.686561 47 H 2.666467 8.938909 7.668200 8.969845 8.116797 48 H 2.667199 8.010820 6.718739 8.293263 5.949866 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046412 4.599161 2.390656 0.000000 40 H 4.994809 6.192367 5.970176 4.938495 0.000000 41 H 4.430766 6.196508 4.715915 2.495081 4.285203 42 H 6.209640 6.989636 4.556365 5.338326 4.225029 43 H 6.830798 5.667517 6.562438 8.233634 9.334853 44 H 7.100688 8.264437 3.741260 4.581382 6.583575 45 H 7.981671 6.759157 7.385370 9.195625 11.159110 46 H 5.409174 4.819050 4.404650 5.906504 9.444254 47 H 9.681132 8.514732 8.760351 10.623428 13.249256 48 H 7.714054 7.088343 6.465667 7.962724 11.861750 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391721 7.461006 0.000000 44 H 5.482558 4.154861 9.288152 0.000000 45 H 11.553781 9.165625 2.252289 10.219015 0.000000 46 H 8.366577 8.073546 4.772862 7.741977 4.281010 47 H 13.082167 11.133698 4.696174 11.496071 2.449883 48 H 10.389566 10.275589 6.323405 9.379070 4.943206 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952027870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553787275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1329 227. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000647 -0.000003392 -0.000002075 2 9 0.000000350 -0.000003675 -0.000000974 3 9 0.000000340 -0.000000281 -0.000000857 4 8 -0.000000207 0.000001405 0.000000623 5 7 -0.000000635 -0.000001803 0.000002933 6 7 0.000000368 0.000000214 -0.000001446 7 7 -0.000001003 -0.000000273 0.000003921 8 7 -0.000001181 -0.000002426 0.000005233 9 7 -0.000000347 0.000005437 0.000000869 10 6 0.000000163 -0.000000308 -0.000000145 11 6 0.000000486 -0.000000653 -0.000002015 12 6 -0.000000252 -0.000001935 0.000001376 13 6 0.000000134 -0.000000318 -0.000000279 14 6 0.000000792 0.000001005 -0.000003324 15 6 0.000000472 -0.000001093 -0.000001776 16 6 0.000000156 -0.000002041 -0.000000663 17 6 -0.000000135 0.000001345 -0.000000165 18 6 0.000000288 -0.000000591 -0.000001218 19 6 0.000000312 -0.000002020 -0.000000976 20 6 0.000000029 0.000001378 -0.000000174 21 6 -0.000000953 -0.000003130 0.000003772 22 6 0.000000472 -0.000002540 -0.000001617 23 6 0.000000088 -0.000000296 -0.000000849 24 6 0.000000233 0.000000694 -0.000000803 25 6 -0.000001229 -0.000000743 0.000005347 26 6 0.000000216 0.000000017 -0.000000822 27 6 0.000000041 0.000002622 -0.000000438 28 6 0.000000063 0.000001251 -0.000000434 29 6 -0.000000086 0.000003823 0.000000103 30 6 -0.000000075 0.000003163 0.000000007 31 6 -0.000000394 0.000004388 0.000000573 32 1 0.000000670 -0.000001972 -0.000002574 33 1 -0.000000380 -0.000001697 0.000001720 34 1 -0.000000087 -0.000003432 0.000000765 35 1 0.000000617 0.000002326 -0.000002737 36 1 0.000000803 0.000001348 -0.000003438 37 1 0.000001132 0.000000753 -0.000004678 38 1 -0.000000534 0.000001464 0.000001962 39 1 -0.000000155 0.000002633 0.000000354 40 1 0.000000422 -0.000003340 -0.000001340 41 1 -0.000000061 0.000002691 0.000000003 42 1 -0.000000616 -0.000004563 0.000003069 43 1 0.000000491 -0.000003465 -0.000001645 44 1 -0.000001579 0.000000354 0.000006374 45 1 0.000000333 -0.000001446 -0.000001219 46 1 -0.000000016 0.000003103 -0.000000352 47 1 0.000000076 0.000000716 -0.000000419 48 1 -0.000000268 0.000005302 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001937 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 0.000000038 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= -3.37D-11 DEPred=-9.78D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00216 0.00305 0.00338 0.00596 Eigenvalues --- 0.00745 0.00992 0.01386 0.01498 0.01599 Eigenvalues --- 0.01795 0.01870 0.01947 0.02120 0.02123 Eigenvalues --- 0.02180 0.02187 0.02202 0.02226 0.02233 Eigenvalues --- 0.02237 0.02245 0.02256 0.02286 0.02287 Eigenvalues --- 0.02305 0.02317 0.02326 0.02336 0.02493 Eigenvalues --- 0.02515 0.02552 0.03145 0.03742 0.03979 Eigenvalues --- 0.04769 0.04925 0.05204 0.05600 0.05675 Eigenvalues --- 0.05763 0.06012 0.06171 0.06480 0.06702 Eigenvalues --- 0.07751 0.08276 0.08396 0.09269 0.12633 Eigenvalues --- 0.14900 0.15320 0.15665 0.15983 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16025 Eigenvalues --- 0.16032 0.16065 0.16128 0.16831 0.17062 Eigenvalues --- 0.18383 0.19644 0.20522 0.21983 0.22285 Eigenvalues --- 0.22844 0.22904 0.23335 0.24016 0.24166 Eigenvalues --- 0.24526 0.24740 0.24918 0.24954 0.25076 Eigenvalues --- 0.25102 0.25658 0.26016 0.27377 0.27548 Eigenvalues --- 0.29164 0.29509 0.29631 0.30880 0.32295 Eigenvalues --- 0.32703 0.33160 0.33808 0.34890 0.34969 Eigenvalues --- 0.35027 0.35108 0.35329 0.35512 0.35879 Eigenvalues --- 0.35934 0.35953 0.35991 0.36007 0.36045 Eigenvalues --- 0.36149 0.36243 0.36478 0.36507 0.36562 Eigenvalues --- 0.37072 0.41644 0.42618 0.42940 0.43467 Eigenvalues --- 0.43881 0.44850 0.45704 0.46040 0.46597 Eigenvalues --- 0.47120 0.47353 0.47824 0.48146 0.48410 Eigenvalues --- 0.48756 0.49261 0.49615 0.50500 0.52675 Eigenvalues --- 0.53647 0.53836 0.56270 0.57052 0.61348 Eigenvalues --- 0.65490 0.66145 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.27747995D-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: 0.50699 0.49301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.343622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575612 2.602852 2 9 0 -3.555521 -0.939179 1.736271 3 9 0 -6.925959 -0.954087 -1.501470 4 8 0 -0.782201 0.310118 -1.217516 5 7 0 -2.177651 1.986197 0.806217 6 7 0 1.561670 -1.046292 0.238717 7 7 0 -1.968560 2.726220 -0.303410 8 7 0 -3.789713 3.459429 0.799799 9 7 0 8.652792 0.785431 -1.743771 10 6 0 -1.501964 -0.187028 -0.117409 11 6 0 -0.865047 -1.549581 0.272179 12 6 0 -1.371988 0.812382 1.051557 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476930 -0.936281 15 6 0 0.490028 -1.368829 0.889349 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408109 -0.224626 -1.795766 18 6 0 2.653994 -0.937610 1.067530 19 6 0 -5.261122 -0.958802 0.142361 20 6 0 -4.735913 -0.409060 -2.155703 21 6 0 -3.272554 2.426774 1.439553 22 6 0 2.394062 -1.187737 2.387602 23 6 0 -5.639509 -0.773206 -1.175253 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960287 3.596857 -0.258828 26 6 0 5.119913 -0.548023 1.251926 27 6 0 4.023252 -0.240612 -0.870640 28 6 0 6.329640 -0.198316 0.684496 29 6 0 5.228515 0.109813 -1.449145 30 6 0 6.390535 0.133389 -0.673016 31 6 0 7.638625 0.493315 -1.263961 32 1 0 -1.521604 -1.989185 1.023964 33 1 0 -0.327880 1.109790 1.131704 34 1 0 -1.694863 0.379532 1.993339 35 1 0 -0.095320 -2.053770 -1.672932 36 1 0 -1.753110 -2.610061 -1.391949 37 1 0 -0.396289 -3.451839 -0.632643 38 1 0 -1.016344 1.248798 -1.307206 39 1 0 -2.679268 0.054685 -2.541716 40 1 0 -5.972494 -1.239921 0.903191 41 1 0 -5.070490 -0.274810 -3.173316 42 1 0 -3.641613 1.975408 2.345256 43 1 0 3.068414 -1.165640 3.226099 44 1 0 -3.080693 4.355172 -1.014053 45 1 0 5.090470 -0.809747 2.300126 46 1 0 3.118757 -0.260723 -1.459924 47 1 0 7.229071 -0.182836 1.282630 48 1 0 5.277242 0.366250 -2.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943246 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332897 8.664675 3.074768 4.847739 7 N 5.856313 4.484852 6.289340 2.842637 1.350046 8 N 7.009586 4.503285 5.883111 4.799255 2.183849 9 N 9.330413 12.811240 15.677439 9.461605 11.191192 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546231 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153047 6.363437 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979314 4.287147 16 C 5.207236 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311113 5.653470 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588566 21 C 5.786603 3.390834 5.781626 4.212138 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785776 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617690 11.062501 5.106269 6.648230 25 C 6.974718 4.991027 6.162938 4.057807 2.083522 26 C 4.695920 8.697744 12.363216 6.455192 7.737918 27 C 4.961596 8.044985 10.990551 4.849330 6.798656 28 C 6.066682 9.968526 13.455873 7.379325 8.784129 29 C 6.276375 9.402476 12.201060 6.018512 7.966102 30 C 6.750103 10.289757 13.386484 7.195545 8.890155 31 C 8.173335 11.677429 14.638255 8.422947 10.142664 32 H 2.790242 2.397230 6.054444 3.295108 4.035031 33 H 3.243329 3.870587 7.397826 2.522839 2.072603 34 H 3.182740 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983771 6.920717 2.503433 5.177221 36 H 4.821977 3.978227 5.432551 3.082294 5.112510 37 H 3.909368 4.680381 7.044872 3.826660 5.900493 38 H 5.133787 4.527407 6.309832 0.971590 2.521696 39 H 6.389517 4.478477 4.487106 2.327577 3.897565 40 H 6.933896 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646906 2.978774 5.845183 4.862383 2.124133 43 H 2.443596 6.793187 11.058126 6.062245 6.581118 44 H 7.928755 5.984973 6.573574 4.656922 3.121043 45 H 4.426280 8.665324 12.604266 6.936582 7.929354 46 H 4.887387 7.431148 10.068704 3.949949 6.183525 47 H 6.765480 10.820595 14.446830 8.406796 9.665304 48 H 7.096325 9.881642 12.314768 6.193417 8.313504 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587455 10.892861 12.978288 0.000000 10 C 3.201720 2.956234 4.401331 10.330043 0.000000 11 C 2.478583 4.453259 5.824279 10.005278 1.553703 12 C 3.566753 2.419630 3.593833 10.407247 1.543436 13 C 4.633327 3.283989 4.146958 11.748496 1.526391 14 C 2.979861 5.376046 6.881344 10.007339 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525520 16 C 5.501961 4.074038 4.241493 12.865148 2.558287 17 C 5.432583 3.606510 4.522703 12.103233 2.540016 18 C 1.375468 6.055669 7.805574 6.845280 4.386278 19 C 6.824034 4.961759 4.702981 14.149093 3.846347 20 C 6.767487 4.573753 4.959385 13.448194 3.829148 21 C 6.072390 2.197268 1.320271 12.451564 3.520097 22 C 2.308807 6.449269 7.896604 7.754569 4.738725 23 C 7.343764 5.146061 5.023720 14.388274 4.310675 24 C 2.447193 6.821712 8.732728 5.378979 5.498699 25 C 6.500345 1.320424 1.351861 12.040464 4.057646 26 C 3.733089 7.961544 9.779853 4.820118 6.771606 27 C 2.817655 6.710115 8.804720 4.821593 5.576579 28 C 4.863262 8.853755 10.760748 3.501610 7.872559 29 C 4.198954 7.743138 9.879581 3.502704 6.867385 30 C 5.053795 8.759786 10.810605 2.586403 7.918517 31 C 6.446535 9.909921 11.985986 1.159346 9.237306 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002752 2.713711 4.197053 9.435361 2.149534 34 H 3.964427 3.294982 3.911355 11.009301 2.193959 35 H 2.723055 5.313466 7.082253 9.197583 2.807672 36 H 4.011510 5.450434 6.766847 10.951527 2.749294 37 H 3.221728 6.383482 7.831529 10.053602 3.485251 38 H 3.781994 2.024129 4.125280 9.690072 1.926924 39 H 5.189269 3.556995 4.898070 11.383597 2.705870 40 H 7.565888 5.763475 5.182577 15.000249 4.704875 41 H 7.498180 5.183098 5.600944 13.838215 4.699006 42 H 6.375134 3.221530 2.147717 13.011094 3.913943 43 H 3.347980 7.278400 8.620447 7.726032 5.746745 44 H 7.231651 2.096506 2.143625 12.286179 4.891619 45 H 4.093628 8.313325 9.966669 5.620305 7.049286 46 H 2.434547 6.011668 8.165344 5.639197 4.812363 47 H 5.827070 9.776223 11.615198 3.481900 8.842573 48 H 4.825739 7.930021 10.131622 3.483991 7.206156 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389904 5.858008 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372742 22 C 3.902273 4.468627 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528275 6.988322 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635935 8.274189 6.575656 4.716038 27 C 5.187957 5.823422 7.003795 5.292696 4.105375 28 C 7.332083 7.776330 9.373388 7.633557 5.959289 29 C 6.545842 7.093219 8.268652 6.555641 5.487094 30 C 7.507946 7.980724 9.375634 7.629158 6.285986 31 C 8.879504 9.308844 10.672513 8.926967 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085615 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754555 6.230477 5.511265 43 H 4.934082 5.325258 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334675 6.778908 8.536804 6.902028 4.844267 46 H 4.531229 5.256033 6.165893 4.509338 3.695565 47 H 8.270656 8.661528 10.351790 8.615385 6.853900 48 H 7.004953 7.550315 8.521470 6.865171 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185163 6.825060 4.135122 4.807208 22 C 6.627505 7.217571 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080082 25 C 4.523832 4.143242 7.337627 5.119455 4.774763 26 C 9.087280 9.062018 2.503305 10.448242 10.429217 27 C 8.077982 7.488740 2.473292 9.367047 8.854532 28 C 10.277132 10.048688 3.768772 11.628328 11.426181 29 C 9.392894 8.650044 3.749521 10.663364 10.002914 30 C 10.419165 9.869253 4.258906 11.731106 11.237904 31 C 11.761241 11.082806 5.685943 13.057177 12.439401 32 H 2.761579 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454050 3.617670 5.440106 5.704797 34 H 2.947995 4.202087 4.637299 4.235028 5.204269 35 H 4.566876 3.786215 4.039142 5.583884 4.947044 36 H 3.394652 2.931278 5.316831 4.169761 3.784817 37 H 4.568014 4.564955 4.303041 5.521093 5.514577 38 H 3.952273 2.851351 4.887856 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345648 4.694969 7.053575 4.010629 5.209781 43 H 7.539529 8.249241 2.209788 8.884447 9.510191 44 H 5.392087 4.657556 8.076705 5.859171 5.171173 45 H 9.207925 9.452224 2.733507 10.575142 10.796887 46 H 7.318925 6.535600 2.657480 8.560199 7.886822 47 H 11.204514 11.073746 4.641905 12.566115 12.451272 48 H 9.732031 8.733665 4.614226 10.944490 10.048941 21 22 23 24 25 21 C 0.000000 22 C 6.787785 0.000000 23 C 4.762306 8.797956 0.000000 24 C 7.878580 2.532867 9.734273 0.000000 25 C 2.085930 7.652777 5.207256 8.105104 0.000000 26 C 8.906072 3.021466 11.032092 1.398743 9.206087 27 C 8.104364 3.763967 9.682220 1.398494 7.991889 28 C 9.983152 4.400943 12.126404 2.417226 10.079481 29 C 9.272597 4.943520 10.907277 2.417658 8.979577 30 C 10.153711 5.204282 12.074606 2.792577 9.980233 31 C 11.406186 6.607972 13.338695 4.219634 11.089599 32 H 4.768567 4.223064 4.824137 5.677384 5.909249 33 H 3.240420 3.776888 6.089427 4.642017 3.879259 34 H 2.643291 4.396713 5.189316 5.919741 4.126104 35 H 6.313292 4.840968 5.711879 4.818377 6.491326 36 H 5.974598 5.788527 4.304078 6.340354 6.423945 37 H 6.864765 4.694049 5.912771 5.331811 7.509857 38 H 3.744703 5.587413 5.047728 5.585461 3.223568 39 H 4.672183 7.181954 3.363874 7.314764 4.223450 40 H 4.584977 8.497380 2.156068 9.953545 5.815333 41 H 5.640008 9.352903 2.136455 9.738871 5.285547 42 H 1.077141 6.814444 4.892897 8.220885 3.142381 43 H 7.503670 1.076251 9.764928 2.938961 8.436310 44 H 3.126614 8.501061 5.733566 8.715818 1.076988 45 H 9.008653 2.724178 11.278831 2.156086 9.527911 46 H 7.515215 4.023430 8.777864 2.138731 7.299201 47 H 10.822144 5.060444 13.114498 3.397066 10.976574 48 H 9.635628 5.881500 11.055414 3.397677 9.127182 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695722 4.976476 6.799537 6.207597 7.024776 34 H 6.917458 6.425247 8.151051 7.736706 8.517259 35 H 6.166095 4.570979 7.090859 5.751034 6.917356 36 H 7.647256 6.265175 8.686713 7.492936 8.623360 37 H 6.512467 5.468177 7.586724 6.707493 7.675706 38 H 6.887044 5.273183 7.747548 6.349465 7.517194 39 H 8.693802 6.914005 9.572506 7.983094 9.260646 40 H 11.119435 10.200982 12.348088 11.524664 12.538537 41 H 11.113133 9.380812 12.035428 10.449412 11.737684 42 H 9.182996 8.602493 10.339685 9.826347 10.637058 43 H 2.913325 4.307048 4.246299 5.305726 5.284606 44 H 9.819670 8.462141 10.591208 9.341055 10.375159 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341730 3.322684 0.000000 34 H 9.886201 2.565253 1.773228 0.000000 35 H 8.152841 3.051509 4.234168 4.681991 0.000000 36 H 9.892018 2.505138 4.715655 4.516772 1.771068 37 H 8.973441 2.479927 4.891428 4.823016 1.768440 38 H 8.687988 4.021712 2.538029 3.479886 3.448042 39 H 10.405959 4.269855 4.487347 4.652021 3.446325 40 H 13.891121 4.515131 6.118417 4.702040 6.468380 41 H 12.874676 5.757676 6.553066 6.206234 5.492556 42 H 11.935947 4.685963 3.633570 2.541752 6.704946 43 H 6.618128 5.157120 4.593352 5.157137 5.899025 44 H 11.396498 6.843620 4.766000 5.174036 7.100782 45 H 4.570972 6.836606 5.865863 6.895596 6.650203 46 H 4.586522 5.539876 4.524837 5.958682 3.686555 47 H 2.666467 8.938910 7.668192 8.969836 8.116800 48 H 2.667199 8.010820 6.718744 8.293266 5.949862 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046409 4.599160 2.390655 0.000000 40 H 4.994813 6.192370 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715914 2.495081 4.285203 42 H 6.209643 6.989637 4.556367 5.338331 4.225032 43 H 6.830799 5.667518 6.562440 8.233634 9.334851 44 H 7.100687 8.264437 3.741261 4.581384 6.583571 45 H 7.981675 6.759165 7.385366 9.195624 11.159107 46 H 5.409169 4.819042 4.404661 5.906509 9.444257 47 H 9.681135 8.514738 8.760348 10.623428 13.249254 48 H 7.714050 7.088337 6.465676 7.962730 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391720 7.461000 0.000000 44 H 5.482558 4.154861 9.288152 0.000000 45 H 11.553780 9.165610 2.252288 10.219005 0.000000 46 H 8.366582 8.073554 4.772863 7.741994 4.281010 47 H 13.082168 11.133686 4.696173 11.496064 2.449883 48 H 10.389572 10.275595 6.323405 9.379086 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951585719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553345143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3345 447. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 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 0.000000694 -0.000003370 -0.000002065 2 9 0.000000406 -0.000003695 -0.000000901 3 9 0.000000388 -0.000000275 -0.000000846 4 8 -0.000000192 0.000001416 0.000000610 5 7 -0.000000637 -0.000001841 0.000002909 6 7 0.000000458 0.000000240 -0.000001508 7 7 -0.000001020 -0.000000059 0.000003850 8 7 -0.000001231 -0.000002512 0.000005214 9 7 -0.000000389 0.000005430 0.000000878 10 6 0.000000220 -0.000000277 -0.000000169 11 6 0.000000498 -0.000000715 -0.000002079 12 6 -0.000000234 -0.000002048 0.000001363 13 6 0.000000258 -0.000000292 -0.000000302 14 6 0.000000786 0.000001027 -0.000003319 15 6 0.000000418 -0.000001090 -0.000001692 16 6 0.000000099 -0.000002051 -0.000000589 17 6 -0.000000258 0.000001353 -0.000000330 18 6 0.000000302 -0.000000603 -0.000001145 19 6 0.000000176 -0.000002032 -0.000001063 20 6 0.000000027 0.000001365 -0.000000106 21 6 -0.000001073 -0.000003028 0.000003853 22 6 0.000000442 -0.000002535 -0.000001653 23 6 0.000000131 -0.000000281 -0.000000890 24 6 0.000000235 0.000000682 -0.000000799 25 6 -0.000001078 -0.000000828 0.000005321 26 6 0.000000181 -0.000000002 -0.000000826 27 6 0.000000021 0.000002624 -0.000000386 28 6 0.000000034 0.000001200 -0.000000345 29 6 -0.000000153 0.000003851 0.000000047 30 6 -0.000000137 0.000003153 0.000000026 31 6 -0.000000206 0.000004432 0.000000499 32 1 0.000000638 -0.000001984 -0.000002534 33 1 -0.000000342 -0.000001696 0.000001709 34 1 -0.000000122 -0.000003434 0.000000826 35 1 0.000000612 0.000002330 -0.000002734 36 1 0.000000781 0.000001346 -0.000003448 37 1 0.000001132 0.000000753 -0.000004668 38 1 -0.000000546 0.000001463 0.000001984 39 1 -0.000000146 0.000002634 0.000000375 40 1 0.000000441 -0.000003342 -0.000001322 41 1 -0.000000042 0.000002690 0.000000036 42 1 -0.000000616 -0.000004576 0.000003086 43 1 0.000000466 -0.000003469 -0.000001672 44 1 -0.000001592 0.000000354 0.000006387 45 1 0.000000348 -0.000001467 -0.000001242 46 1 -0.000000016 0.000003133 -0.000000357 47 1 0.000000103 0.000000693 -0.000000419 48 1 -0.000000265 0.000005332 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001939 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 0.000000047 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= -1.27D-11 DEPred=-4.34D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00243 0.00311 0.00344 0.00611 Eigenvalues --- 0.00739 0.00994 0.01379 0.01495 0.01602 Eigenvalues --- 0.01805 0.01869 0.01944 0.02119 0.02123 Eigenvalues --- 0.02180 0.02187 0.02202 0.02225 0.02232 Eigenvalues --- 0.02236 0.02245 0.02256 0.02284 0.02286 Eigenvalues --- 0.02306 0.02317 0.02326 0.02335 0.02487 Eigenvalues --- 0.02516 0.02554 0.03149 0.03766 0.03982 Eigenvalues --- 0.04845 0.04929 0.05222 0.05601 0.05676 Eigenvalues --- 0.05764 0.06016 0.06162 0.06516 0.06754 Eigenvalues --- 0.07742 0.08343 0.08505 0.09286 0.12716 Eigenvalues --- 0.14974 0.15391 0.15633 0.15985 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16013 0.16030 Eigenvalues --- 0.16052 0.16081 0.16128 0.16910 0.17074 Eigenvalues --- 0.18380 0.19603 0.20639 0.21989 0.22308 Eigenvalues --- 0.22835 0.22900 0.23358 0.24052 0.24252 Eigenvalues --- 0.24561 0.24747 0.24937 0.24966 0.25077 Eigenvalues --- 0.25158 0.25656 0.26007 0.27379 0.27493 Eigenvalues --- 0.28989 0.29551 0.29574 0.30530 0.32259 Eigenvalues --- 0.32574 0.33130 0.33782 0.34879 0.34969 Eigenvalues --- 0.35025 0.35101 0.35342 0.35526 0.35898 Eigenvalues --- 0.35935 0.35960 0.35979 0.36006 0.36040 Eigenvalues --- 0.36153 0.36253 0.36475 0.36506 0.36555 Eigenvalues --- 0.36902 0.41663 0.42642 0.42947 0.43486 Eigenvalues --- 0.43909 0.44815 0.45697 0.46147 0.46793 Eigenvalues --- 0.47168 0.47338 0.47977 0.48151 0.48409 Eigenvalues --- 0.48746 0.49244 0.49523 0.50678 0.52650 Eigenvalues --- 0.53686 0.53815 0.56294 0.57147 0.60905 Eigenvalues --- 0.65660 0.66226 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.53324997D-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: 0.75280 0.24720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 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2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 -0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 -0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 -0.00000 0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 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-0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 -0.00000 0.00000 0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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=-1.351797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575602 2.602855 2 9 0 -3.555523 -0.939185 1.736269 3 9 0 -6.925956 -0.954092 -1.501477 4 8 0 -0.782201 0.310123 -1.217512 5 7 0 -2.177658 1.986198 0.806220 6 7 0 1.561672 -1.046290 0.238718 7 7 0 -1.968566 2.726222 -0.303406 8 7 0 -3.789723 3.459426 0.799800 9 7 0 8.652796 0.785416 -1.743777 10 6 0 -1.501964 -0.187025 -0.117407 11 6 0 -0.865046 -1.549577 0.272181 12 6 0 -1.371993 0.812384 1.051561 13 6 0 -2.968243 -0.396570 -0.486170 14 6 0 -0.773328 -2.476926 -0.936280 15 6 0 0.490030 -1.368824 0.889351 16 6 0 -3.929121 -0.765142 0.447859 17 6 0 -3.408107 -0.224623 -1.795766 18 6 0 2.653995 -0.937606 1.067531 19 6 0 -5.261121 -0.958807 0.142356 20 6 0 -4.735911 -0.409059 -2.155706 21 6 0 -3.272563 2.426772 1.439554 22 6 0 2.394063 -1.187729 2.387603 23 6 0 -5.639506 -0.773209 -1.175257 24 6 0 3.949907 -0.572971 0.485805 25 6 0 -2.960294 3.596857 -0.258826 26 6 0 5.119916 -0.548026 1.251924 27 6 0 4.023254 -0.240612 -0.870640 28 6 0 6.329643 -0.198322 0.684493 29 6 0 5.228517 0.109809 -1.449147 30 6 0 6.390538 0.133381 -0.673019 31 6 0 7.638629 0.493304 -1.263966 32 1 0 -1.521602 -1.989182 1.023965 33 1 0 -0.327885 1.109794 1.131710 34 1 0 -1.694869 0.379532 1.993342 35 1 0 -0.095318 -2.053764 -1.672931 36 1 0 -1.753108 -2.610058 -1.391947 37 1 0 -0.396284 -3.451835 -0.632642 38 1 0 -1.016345 1.248803 -1.307201 39 1 0 -2.679266 0.054692 -2.541714 40 1 0 -5.972494 -1.239930 0.903185 41 1 0 -5.070486 -0.274807 -3.173319 42 1 0 -3.641623 1.975404 2.345256 43 1 0 3.068415 -1.165629 3.226101 44 1 0 -3.080700 4.355172 -1.014050 45 1 0 5.090473 -0.809749 2.300124 46 1 0 3.118758 -0.260721 -1.459923 47 1 0 7.229075 -0.182845 1.282626 48 1 0 5.277243 0.366245 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524682 4.239919 6.278901 0.000000 5 N 4.943243 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664675 3.074768 4.847745 7 N 5.856309 4.484854 6.289340 2.842636 1.350046 8 N 7.009584 4.503288 5.883109 4.799254 2.183849 9 N 9.330413 12.811246 15.677439 9.461608 11.191206 10 C 3.789589 2.866874 5.650109 1.405506 2.456125 11 C 2.830835 3.123268 6.343114 2.384226 3.809180 12 C 3.546228 2.881774 6.362778 2.397668 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153044 6.363435 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287148 16 C 5.207237 1.352726 3.580032 3.719242 3.281146 17 C 6.196131 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245425 9.918444 4.311112 5.653475 19 C 6.516568 2.334526 2.339633 4.849759 4.315266 20 C 7.348910 4.101441 2.349760 4.126652 4.588564 21 C 5.786602 3.390837 5.781625 4.212138 1.339416 22 C 1.711089 5.990291 10.101598 5.032799 5.785777 23 C 7.458880 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617694 11.062501 5.106270 6.648238 25 C 6.974714 4.991030 6.162936 4.057806 2.083522 26 C 4.695921 8.697749 12.363217 6.455193 7.737928 27 C 4.961596 8.044988 10.990550 4.849332 6.798665 28 C 6.066682 9.968531 13.455874 7.379326 8.784140 29 C 6.276374 9.402480 12.201059 6.018514 7.966112 30 C 6.750103 10.289762 13.386484 7.195547 8.890166 31 C 8.173335 11.677434 14.638254 8.422950 10.142677 32 H 2.790243 2.397228 6.054445 3.295108 4.035030 33 H 3.243324 3.870588 7.397826 2.522840 2.072604 34 H 3.182739 2.295023 6.430907 3.338766 2.055169 35 H 4.383058 4.983768 6.920714 2.503433 5.177221 36 H 4.821979 3.978223 5.432548 3.082296 5.112509 37 H 3.909372 4.680378 7.044870 3.826660 5.900493 38 H 5.133783 4.527408 6.309832 0.971590 2.521695 39 H 6.389516 4.478478 4.487105 2.327577 3.897562 40 H 6.933898 2.574146 2.602535 5.817144 4.981776 41 H 8.296695 5.180788 2.588291 4.749391 5.414548 42 H 5.646906 2.978777 5.845181 4.862383 2.124133 43 H 2.443596 6.793189 11.058127 6.062242 6.581118 44 H 7.928752 5.984976 6.573573 4.656921 3.121043 45 H 4.426281 8.665329 12.604268 6.936582 7.929363 46 H 4.887387 7.431150 10.068702 3.949950 6.183533 47 H 6.765480 10.820600 14.446831 8.406797 9.665316 48 H 7.096325 9.881646 12.314766 6.193420 8.313515 6 7 8 9 10 6 N 0.000000 7 N 5.195028 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587455 10.892875 12.978305 0.000000 10 C 3.201722 2.956234 4.401331 10.330047 0.000000 11 C 2.478583 4.453259 5.824279 10.005278 1.553703 12 C 3.566759 2.419630 3.593833 10.407258 1.543436 13 C 4.633328 3.283989 4.146957 11.748498 1.526391 14 C 2.979860 5.376046 6.881343 10.007334 2.538722 15 C 1.294515 4.923084 6.452620 8.843351 2.525520 16 C 5.501962 4.074039 4.241494 12.865151 2.558287 17 C 5.432583 3.606509 4.522700 12.103233 2.540017 18 C 1.375468 6.055673 7.805580 6.845280 4.386279 19 C 6.824035 4.961760 4.702981 14.149096 3.846348 20 C 6.767487 4.573751 4.959381 13.448194 3.829148 21 C 6.072396 2.197269 1.320271 12.451579 3.520097 22 C 2.308807 6.449269 7.896605 7.754569 4.738725 23 C 7.343764 5.146061 5.023718 14.388274 4.310675 24 C 2.447193 6.821719 8.732737 5.378979 5.498702 25 C 6.500349 1.320424 1.351861 12.040480 4.057646 26 C 3.733089 7.961553 9.779865 4.820118 6.771609 27 C 2.817654 6.710124 8.804729 4.821593 5.576581 28 C 4.863261 8.853766 10.760761 3.501610 7.872562 29 C 4.198953 7.743148 9.879593 3.502704 6.867388 30 C 5.053794 8.759798 10.810619 2.586403 7.918520 31 C 6.446535 9.909934 11.986002 1.159346 9.237309 32 H 3.318469 4.919017 5.906094 10.903081 2.133281 33 H 3.002759 2.713711 4.197053 9.435374 2.149534 34 H 3.964433 3.294983 3.911355 11.009313 2.193960 35 H 2.723054 5.313466 7.082252 9.197579 2.807672 36 H 4.011509 5.450434 6.766845 10.951523 2.749294 37 H 3.221724 6.383482 7.831528 10.053595 3.485251 38 H 3.781995 2.024128 4.125280 9.690078 1.926924 39 H 5.189269 3.556992 4.898066 11.383597 2.705870 40 H 7.565889 5.763477 5.182578 15.000251 4.704876 41 H 7.498180 5.183096 5.600939 13.838213 4.699006 42 H 6.375140 3.221530 2.147717 13.011110 3.913943 43 H 3.347980 7.278399 8.620448 7.726032 5.746744 44 H 7.231655 2.096506 2.143625 12.286195 4.891619 45 H 4.093627 8.313332 9.966680 5.620305 7.049289 46 H 2.434547 6.011674 8.165351 5.639197 4.812365 47 H 5.827069 9.776234 11.615213 3.481900 8.842576 48 H 4.825738 7.930031 10.131634 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858009 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431076 5.994749 5.372744 22 C 3.902273 4.468628 6.135050 4.768920 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917638 5.528282 6.988323 5.287374 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635943 8.274191 6.575653 4.716038 27 C 5.187957 5.823430 7.003797 5.292693 4.105375 28 C 7.332083 7.776339 9.373390 7.633553 5.959289 29 C 6.545842 7.093228 8.268653 6.555637 5.487094 30 C 7.507946 7.980733 9.375636 7.629154 6.285986 31 C 8.879504 9.308855 10.672515 8.926962 7.694593 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752026 3.734431 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039705 3.415712 5.652002 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942926 2.859630 3.754554 6.230477 5.511268 43 H 4.934082 5.325258 7.128369 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211628 7.009792 45 H 6.334675 6.778915 8.536807 6.902025 4.844267 46 H 4.531228 5.256039 6.165893 4.509335 3.695565 47 H 8.270655 8.661537 10.351793 8.615382 6.853900 48 H 7.004953 7.550324 8.521472 6.865167 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614465 6.742099 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748865 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185161 6.825066 4.135122 4.807205 22 C 6.627506 7.217571 1.368473 7.980939 8.490260 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711504 1.466544 9.225502 9.080082 25 C 4.523833 4.143240 7.337631 5.119456 4.774760 26 C 9.087284 9.062019 2.503305 10.448245 10.429217 27 C 8.077984 7.488740 2.473292 9.367048 8.854531 28 C 10.277135 10.048689 3.768772 11.628331 11.426181 29 C 9.392897 8.650044 3.749521 10.663365 10.002913 30 C 10.419168 9.869254 4.258906 11.731108 11.237903 31 C 11.761244 11.082807 5.685943 13.057179 12.439401 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786214 4.039141 5.583881 4.947042 36 H 3.394648 2.931278 5.316830 4.169757 3.784817 37 H 4.568012 4.564956 4.303039 5.521091 5.514577 38 H 3.952274 2.851351 4.887856 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345649 4.694967 7.053582 4.010629 5.209778 43 H 7.539530 8.249241 2.209788 8.884449 9.510191 44 H 5.392088 4.657553 8.076708 5.859171 5.171170 45 H 9.207929 9.452225 2.733507 10.575145 10.796888 46 H 7.318926 6.535600 2.657480 8.560199 7.886821 47 H 11.204518 11.073747 4.641905 12.566119 12.451272 48 H 9.732033 8.733665 4.614226 10.944490 10.048940 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762304 8.797957 0.000000 24 C 7.878589 2.532867 9.734274 0.000000 25 C 2.085930 7.652777 5.207254 8.105111 0.000000 26 C 8.906084 3.021467 11.032094 1.398743 9.206097 27 C 8.104374 3.763967 9.682220 1.398495 7.991898 28 C 9.983165 4.400943 12.126405 2.417226 10.079493 29 C 9.272609 4.943520 10.907276 2.417659 8.979588 30 C 10.153725 5.204282 12.074606 2.792577 9.980245 31 C 11.406201 6.607972 13.338696 4.219634 11.089613 32 H 4.768567 4.223064 4.824138 5.677384 5.909249 33 H 3.240420 3.776888 6.089427 4.642026 3.879259 34 H 2.643291 4.396717 5.189315 5.919749 4.126104 35 H 6.313292 4.840968 5.711876 4.818375 6.491325 36 H 5.974596 5.788527 4.304075 6.340352 6.423944 37 H 6.864764 4.694049 5.912770 5.331807 7.509856 38 H 3.744702 5.587410 5.047728 5.585463 3.223567 39 H 4.672180 7.181953 3.363874 7.314764 4.223446 40 H 4.584978 8.497383 2.156068 9.953547 5.815335 41 H 5.640005 9.352902 2.136454 9.738870 5.285543 42 H 1.077141 6.814448 4.892896 8.220894 3.142381 43 H 7.503672 1.076251 9.764929 2.938961 8.436310 44 H 3.126614 8.501061 5.733565 8.715825 1.076988 45 H 9.008664 2.724178 11.278833 2.156086 9.527920 46 H 7.515223 4.023430 8.777863 2.138731 7.299207 47 H 10.822159 5.060445 13.114500 3.397066 10.976587 48 H 9.635640 5.881500 11.055414 3.397677 9.127193 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114937 8.060054 7.489070 8.365823 33 H 5.695731 4.976486 6.799548 6.207609 7.024788 34 H 6.917468 6.425255 8.151061 7.736715 8.517270 35 H 6.166092 4.570976 7.090856 5.751031 6.917352 36 H 7.647254 6.265172 8.686710 7.492933 8.623357 37 H 6.512462 5.468172 7.586718 6.707487 7.675700 38 H 6.887047 5.273187 7.747552 6.349470 7.517199 39 H 8.693802 6.914004 9.572506 7.983093 9.260646 40 H 11.119439 10.200984 12.348091 11.524666 12.538540 41 H 11.113133 9.380810 12.035427 10.449410 11.737683 42 H 9.183008 8.602502 10.339698 9.826359 10.637071 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819679 8.462149 10.591219 9.341066 10.375171 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341743 3.322683 0.000000 34 H 9.886212 2.565252 1.773228 0.000000 35 H 8.152836 3.051509 4.234171 4.681992 0.000000 36 H 9.892014 2.505138 4.715656 4.516771 1.771068 37 H 8.973434 2.479927 4.891429 4.823016 1.768440 38 H 8.687993 4.021712 2.538029 3.479886 3.448043 39 H 10.405958 4.269857 4.487347 4.652020 3.446325 40 H 13.891124 4.515131 6.118418 4.702039 6.468377 41 H 12.874674 5.757678 6.553065 6.206233 5.492554 42 H 11.935962 4.685962 3.633570 2.541752 6.704946 43 H 6.618128 5.157121 4.593351 5.157140 5.899025 44 H 11.396513 6.843619 4.766000 5.174036 7.100781 45 H 4.570972 6.836606 5.865871 6.895606 6.650201 46 H 4.586522 5.539876 4.524846 5.958689 3.686552 47 H 2.666467 8.938910 7.668203 8.969847 8.116796 48 H 2.667199 8.010820 6.718756 8.293275 5.949858 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046412 4.599161 2.390654 0.000000 40 H 4.994808 6.192366 5.970176 4.938494 0.000000 41 H 4.430766 6.196507 4.715914 2.495081 4.285202 42 H 6.209641 6.989637 4.556366 5.338328 4.225033 43 H 6.830799 5.667519 6.562436 8.233632 9.334854 44 H 7.100686 8.264437 3.741260 4.581380 6.583572 45 H 7.981673 6.759160 7.385368 9.195624 11.159110 46 H 5.409167 4.819038 4.404665 5.906508 9.444258 47 H 9.681131 8.514731 8.760352 10.623428 13.249258 48 H 7.714047 7.088331 6.465682 7.962729 11.861754 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391720 7.461004 0.000000 44 H 5.482554 4.154861 9.288151 0.000000 45 H 11.553780 9.165621 2.252289 10.219014 0.000000 46 H 8.366579 8.073562 4.772862 7.742000 4.281010 47 H 13.082167 11.133700 4.696174 11.496077 2.449883 48 H 10.389569 10.275607 6.323405 9.379097 4.943206 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949216753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550976176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000604 -0.000003408 -0.000002155 2 9 0.000000343 -0.000003652 -0.000001091 3 9 0.000000179 -0.000000295 -0.000000915 4 8 -0.000000214 0.000001443 0.000000648 5 7 -0.000000707 -0.000001915 0.000003060 6 7 0.000000235 0.000000200 -0.000001369 7 7 -0.000001037 -0.000000337 0.000004145 8 7 -0.000001217 -0.000002404 0.000005188 9 7 -0.000000330 0.000005458 0.000000859 10 6 -0.000000018 -0.000000395 -0.000000031 11 6 0.000000508 -0.000000648 -0.000001967 12 6 -0.000000267 -0.000001934 0.000001350 13 6 -0.000000011 -0.000000376 -0.000000271 14 6 0.000000787 0.000001040 -0.000003293 15 6 0.000000476 -0.000001101 -0.000001815 16 6 0.000000322 -0.000001962 -0.000000838 17 6 0.000000037 0.000001323 0.000000085 18 6 0.000000355 -0.000000582 -0.000001305 19 6 0.000000370 -0.000002014 -0.000000934 20 6 0.000000036 0.000001390 -0.000000262 21 6 -0.000000697 -0.000003190 0.000003629 22 6 0.000000472 -0.000002539 -0.000001590 23 6 0.000000158 -0.000000317 -0.000000668 24 6 0.000000190 0.000000681 -0.000000851 25 6 -0.000001297 -0.000000626 0.000005262 26 6 0.000000275 0.000000030 -0.000000840 27 6 0.000000042 0.000002621 -0.000000425 28 6 0.000000090 0.000001281 -0.000000562 29 6 0.000000001 0.000003832 0.000000162 30 6 -0.000000026 0.000003177 0.000000027 31 6 -0.000000544 0.000004327 0.000000647 32 1 0.000000719 -0.000001951 -0.000002603 33 1 -0.000000391 -0.000001701 0.000001723 34 1 -0.000000067 -0.000003358 0.000000685 35 1 0.000000599 0.000002304 -0.000002733 36 1 0.000000825 0.000001343 -0.000003440 37 1 0.000001134 0.000000748 -0.000004693 38 1 -0.000000510 0.000001482 0.000001910 39 1 -0.000000161 0.000002631 0.000000332 40 1 0.000000427 -0.000003333 -0.000001347 41 1 -0.000000092 0.000002696 -0.000000061 42 1 -0.000000611 -0.000004543 0.000003052 43 1 0.000000538 -0.000003462 -0.000001594 44 1 -0.000001594 0.000000368 0.000006379 45 1 0.000000328 -0.000001464 -0.000001179 46 1 -0.000000013 0.000003112 -0.000000351 47 1 0.000000042 0.000000706 -0.000000420 48 1 -0.000000287 0.000005310 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000036 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 DE= 7.46D-11 DEPred=-1.35D-12 R=-5.52D+01 Trust test=-5.52D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00232 0.00300 0.00355 0.00605 Eigenvalues --- 0.00744 0.00994 0.01386 0.01492 0.01600 Eigenvalues --- 0.01796 0.01872 0.01952 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02202 0.02226 0.02234 Eigenvalues --- 0.02237 0.02245 0.02256 0.02284 0.02287 Eigenvalues --- 0.02306 0.02317 0.02326 0.02339 0.02495 Eigenvalues --- 0.02515 0.02553 0.03144 0.03763 0.03983 Eigenvalues --- 0.04814 0.04928 0.05214 0.05602 0.05676 Eigenvalues --- 0.05764 0.06017 0.06159 0.06481 0.06702 Eigenvalues --- 0.07740 0.08320 0.08447 0.09260 0.12640 Eigenvalues --- 0.14934 0.15330 0.15650 0.15985 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16030 Eigenvalues --- 0.16040 0.16063 0.16131 0.16848 0.17070 Eigenvalues --- 0.18381 0.19638 0.20580 0.21989 0.22294 Eigenvalues --- 0.22848 0.22907 0.23352 0.24044 0.24197 Eigenvalues --- 0.24533 0.24745 0.24923 0.24960 0.25076 Eigenvalues --- 0.25120 0.25646 0.26023 0.27375 0.27542 Eigenvalues --- 0.29133 0.29531 0.29628 0.30867 0.32358 Eigenvalues --- 0.32734 0.33184 0.33740 0.34883 0.34970 Eigenvalues --- 0.35021 0.35108 0.35338 0.35530 0.35882 Eigenvalues --- 0.35938 0.35955 0.35993 0.36004 0.36050 Eigenvalues --- 0.36149 0.36247 0.36481 0.36508 0.36565 Eigenvalues --- 0.37138 0.41725 0.42708 0.42941 0.43504 Eigenvalues --- 0.43861 0.44775 0.45786 0.46069 0.46575 Eigenvalues --- 0.47110 0.47356 0.47825 0.48154 0.48406 Eigenvalues --- 0.48739 0.49289 0.49599 0.50559 0.52712 Eigenvalues --- 0.53662 0.53822 0.56254 0.57058 0.61164 Eigenvalues --- 0.65597 0.66166 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.49900083D-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= 1.13504209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002741 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 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-0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.958550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575612 2.602844 2 9 0 -3.555520 -0.939189 1.736268 3 9 0 -6.925961 -0.954082 -1.501469 4 8 0 -0.782204 0.310126 -1.217516 5 7 0 -2.177655 1.986194 0.806226 6 7 0 1.561672 -1.046292 0.238710 7 7 0 -1.968570 2.726219 -0.303399 8 7 0 -3.789715 3.459427 0.799824 9 7 0 8.652802 0.785415 -1.743766 10 6 0 -1.501965 -0.187026 -0.117412 11 6 0 -0.865046 -1.549580 0.272169 12 6 0 -1.371989 0.812378 1.051559 13 6 0 -2.968245 -0.396568 -0.486172 14 6 0 -0.773328 -2.476923 -0.936297 15 6 0 0.490029 -1.368830 0.889340 16 6 0 -3.929121 -0.765142 0.447859 17 6 0 -3.408112 -0.224618 -1.795766 18 6 0 2.653994 -0.937608 1.067525 19 6 0 -5.261123 -0.958804 0.142359 20 6 0 -4.735917 -0.409050 -2.155703 21 6 0 -3.272553 2.426770 1.439571 22 6 0 2.394060 -1.187736 2.387596 23 6 0 -5.639511 -0.773201 -1.175253 24 6 0 3.949907 -0.572972 0.485803 25 6 0 -2.960295 3.596858 -0.258808 26 6 0 5.119905 -0.547976 1.251937 27 6 0 4.023266 -0.240662 -0.870654 28 6 0 6.329633 -0.198272 0.684509 29 6 0 5.228532 0.109758 -1.449158 30 6 0 6.390541 0.133380 -0.673015 31 6 0 7.638633 0.493302 -1.263958 32 1 0 -1.521602 -1.989189 1.023951 33 1 0 -0.327882 1.109788 1.131707 34 1 0 -1.694863 0.379522 1.993339 35 1 0 -0.095318 -2.053757 -1.672945 36 1 0 -1.753108 -2.610052 -1.391965 37 1 0 -0.396285 -3.451833 -0.632664 38 1 0 -1.016350 1.248806 -1.307203 39 1 0 -2.679272 0.054698 -2.541715 40 1 0 -5.972494 -1.239927 0.903188 41 1 0 -5.070495 -0.274795 -3.173315 42 1 0 -3.641606 1.975401 2.345275 43 1 0 3.068410 -1.165642 3.226095 44 1 0 -3.080705 4.355175 -1.014030 45 1 0 5.090452 -0.809656 2.300147 46 1 0 3.118779 -0.260808 -1.459949 47 1 0 7.229056 -0.182755 1.282654 48 1 0 5.277267 0.366155 -2.497544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943237 3.364722 6.042938 2.975234 0.000000 6 N 2.557740 5.332898 8.664678 3.074772 4.847743 7 N 5.856306 4.484849 6.289333 2.842636 1.350046 8 N 7.009576 4.503287 5.883115 4.799258 2.183849 9 N 9.330413 12.811245 15.677449 9.461616 11.191207 10 C 3.789587 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123269 6.343115 2.384226 3.809180 12 C 3.546223 2.881773 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153049 6.363439 2.801215 4.992788 15 C 1.744155 4.155519 7.802878 2.979315 4.287147 16 C 5.207231 1.352726 3.580032 3.719242 3.281144 17 C 6.196128 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245421 9.918445 4.311115 5.653470 19 C 6.516562 2.334526 2.339633 4.849758 4.315264 20 C 7.348906 4.101441 2.349760 4.126652 4.588565 21 C 5.786592 3.390837 5.781632 4.212141 1.339416 22 C 1.711089 5.990284 10.101595 5.032801 5.785770 23 C 7.458875 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617691 11.062505 5.106274 6.648234 25 C 6.974710 4.991026 6.162935 4.057808 2.083522 26 C 4.695920 8.697736 12.363214 6.455186 7.737897 27 C 4.961598 8.044997 10.990563 4.849353 6.798694 28 C 6.066681 9.968521 13.455874 7.379323 8.784114 29 C 6.276376 9.402488 12.201073 6.018534 7.966139 30 C 6.750103 10.289761 13.386491 7.195554 8.890166 31 C 8.173335 11.677434 14.638263 8.422958 10.142677 32 H 2.790242 2.397231 6.054444 3.295108 4.035031 33 H 3.243321 3.870587 7.397826 2.522839 2.072604 34 H 3.182730 2.295023 6.430908 3.338766 2.055169 35 H 4.383059 4.983773 6.920721 2.503432 5.177221 36 H 4.821980 3.978230 5.432554 3.082293 5.112510 37 H 3.909374 4.680382 7.044874 3.826659 5.900493 38 H 5.133784 4.527407 6.309830 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897565 40 H 6.933891 2.574146 2.602535 5.817144 4.981773 41 H 8.296691 5.180788 2.588291 4.749391 5.414549 42 H 5.646894 2.978781 5.845194 4.862387 2.124133 43 H 2.443596 6.793181 11.058123 6.062244 6.581111 44 H 7.928748 5.984971 6.573569 4.656923 3.121043 45 H 4.426279 8.665309 12.604259 6.936567 7.929310 46 H 4.887390 7.431169 10.068722 3.949989 6.183590 47 H 6.765479 10.820584 14.446827 8.406788 9.665275 48 H 7.096327 9.881660 12.314787 6.193449 8.313561 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587456 10.892884 12.978306 0.000000 10 C 3.201723 2.956232 4.401334 10.330051 0.000000 11 C 2.478584 4.453257 5.824282 10.005280 1.553703 12 C 3.566756 2.419630 3.593833 10.407258 1.543436 13 C 4.633330 3.283985 4.146962 11.748505 1.526391 14 C 2.979860 5.376044 6.881348 10.007336 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501962 4.074034 4.241496 12.865155 2.558287 17 C 5.432586 3.606505 4.522709 12.103244 2.540017 18 C 1.375469 6.055672 7.805573 6.845280 4.386279 19 C 6.824036 4.961754 4.702985 14.149101 3.846348 20 C 6.767490 4.573746 4.959391 13.448206 3.829148 21 C 6.072393 2.197268 1.320271 12.451577 3.520100 22 C 2.308807 6.449267 7.896595 7.754569 4.738723 23 C 7.343766 5.146055 5.023725 14.388283 4.310675 24 C 2.447193 6.821720 8.732732 5.378979 5.498703 25 C 6.500350 1.320424 1.351861 12.040487 4.057647 26 C 3.733091 7.961526 9.779827 4.820117 6.771599 27 C 2.817654 6.710161 8.804762 4.821593 5.576596 28 C 4.863263 8.853744 10.760728 3.501610 7.872556 29 C 4.198954 7.743184 9.879624 3.502704 6.867402 30 C 5.053796 8.759804 10.810618 2.586403 7.918523 31 C 6.446536 9.909942 11.986002 1.159346 9.237313 32 H 3.318469 4.919015 5.906097 10.903082 2.133281 33 H 3.002755 2.713713 4.197052 9.435372 2.149534 34 H 3.964428 3.294983 3.911355 11.009309 2.193959 35 H 2.723054 5.313464 7.082256 9.197582 2.807672 36 H 4.011509 5.450430 6.766852 10.951526 2.749293 37 H 3.221725 6.383480 7.831532 10.053596 3.485251 38 H 3.781999 2.024128 4.125283 9.690089 1.926924 39 H 5.189273 3.556990 4.898076 11.383610 2.705870 40 H 7.565889 5.763470 5.182580 15.000255 4.704876 41 H 7.498184 5.183092 5.600950 13.838227 4.699006 42 H 6.375135 3.221530 2.147717 13.011103 3.913947 43 H 3.347980 7.278398 8.620437 7.726032 5.746743 44 H 7.231658 2.096506 2.143625 12.286207 4.891619 45 H 4.093631 8.313282 9.966615 5.620304 7.049271 46 H 2.434545 6.011744 8.165416 5.639197 4.812393 47 H 5.827072 9.776197 11.615160 3.481900 8.842564 48 H 4.825738 7.930090 10.131690 3.483991 7.206180 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481989 17 C 3.535402 3.650811 1.392152 3.571226 4.869756 18 C 3.659336 4.389903 5.858009 4.258089 2.213695 19 C 4.437494 4.369106 2.443041 4.858856 5.813936 20 C 4.709460 4.805667 2.431492 4.633051 6.124049 21 C 4.792731 2.523679 3.431082 5.994754 5.372741 22 C 3.902273 4.468621 6.135047 4.768921 2.429588 23 C 5.049090 5.067988 2.784303 5.161347 6.495274 24 C 4.917639 5.528278 6.988325 5.287376 3.573092 25 C 5.581920 3.463107 3.999901 6.490965 6.154757 26 C 6.146771 6.635918 8.274184 6.575667 4.716040 27 C 5.187958 5.823451 7.003811 5.292682 4.105375 28 C 7.332085 7.776319 9.373386 7.633565 5.959290 29 C 6.545843 7.093246 8.268667 6.555628 5.487094 30 C 7.507948 7.980732 9.375641 7.629156 6.285987 31 C 8.879506 9.308854 10.672521 8.926964 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085616 2.893406 4.194195 3.008206 35 H 2.151777 4.155424 3.522558 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155588 5.039704 3.415712 5.652007 6.463823 41 H 5.584106 5.719305 3.413945 5.321585 6.972912 42 H 4.942929 2.859630 3.754563 6.230483 5.511264 43 H 4.934082 5.325252 7.128366 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334678 6.778873 8.536793 6.902048 4.844270 46 H 4.531228 5.256083 6.165918 4.509310 3.695565 47 H 8.270658 8.661506 10.351783 8.615399 6.853901 48 H 7.004953 7.550355 8.521493 6.865150 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185169 6.825058 4.135128 4.807214 22 C 6.627502 7.217570 1.368473 7.980935 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881462 7.711508 1.466544 9.225502 9.080086 25 C 4.523831 4.143242 7.337628 5.119453 4.774762 26 C 9.087275 9.062016 2.503306 10.448238 10.429216 27 C 8.077995 7.488756 2.473293 9.367059 8.854547 28 C 10.277129 10.048689 3.768772 11.628326 11.426182 29 C 9.392908 8.650061 3.749522 10.663377 10.002930 30 C 10.419171 9.869262 4.258906 11.731111 11.237912 31 C 11.761247 11.082816 5.685943 13.057184 12.439411 32 H 2.761579 3.824060 4.306196 3.977802 4.789453 33 H 4.117272 4.454050 3.617669 5.440106 5.704797 34 H 2.947995 4.202086 4.637297 4.235027 5.204269 35 H 4.566879 3.786217 4.039143 5.583887 4.947047 36 H 3.394654 2.931278 5.316832 4.169765 3.784819 37 H 4.568016 4.564956 4.303042 5.521096 5.514579 38 H 3.952272 2.851350 4.887859 4.999286 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345658 4.694979 7.053570 4.010640 5.209792 43 H 7.539524 8.249239 2.209788 8.884443 9.510189 44 H 5.392085 4.657554 8.076707 5.859167 5.171169 45 H 9.207913 9.452215 2.733507 10.575131 10.796881 46 H 7.318947 6.535625 2.657481 8.560219 7.886844 47 H 11.204507 11.073743 4.641905 12.566109 12.451269 48 H 9.732051 8.733689 4.614226 10.944509 10.048963 21 22 23 24 25 21 C 0.000000 22 C 6.787776 0.000000 23 C 4.762312 8.797954 0.000000 24 C 7.878582 2.532867 9.734276 0.000000 25 C 2.085930 7.652771 5.207253 8.105111 0.000000 26 C 8.906046 3.021464 11.032090 1.398743 9.206065 27 C 8.104400 3.763969 9.682233 1.398495 7.991936 28 C 9.983133 4.400942 12.126404 2.417226 10.079466 29 C 9.272634 4.943522 10.907291 2.417659 8.979626 30 C 10.153721 5.204283 12.074613 2.792577 9.980250 31 C 11.406198 6.607972 13.338704 4.219634 11.089620 32 H 4.768570 4.223063 4.824137 5.677384 5.909249 33 H 3.240418 3.776882 6.089427 4.642020 3.879259 34 H 2.643290 4.396706 5.189316 5.919742 4.126104 35 H 6.313295 4.840970 5.711882 4.818378 6.491327 36 H 5.974603 5.788529 4.304081 6.340354 6.423946 37 H 6.864768 4.694053 5.912773 5.331810 7.509857 38 H 3.744705 5.587412 5.047726 5.585468 3.223570 39 H 4.672189 7.181954 3.363874 7.314770 4.223451 40 H 4.584982 8.497377 2.156068 9.953546 5.815331 41 H 5.640015 9.352902 2.136454 9.738876 5.285545 42 H 1.077141 6.814433 4.892909 8.220883 3.142381 43 H 7.503659 1.076251 9.764925 2.938961 8.436305 44 H 3.126614 8.501057 5.733562 8.715827 1.076988 45 H 9.008601 2.724175 11.278823 2.156086 9.527862 46 H 7.515279 4.023434 8.777884 2.138731 7.299279 47 H 10.822108 5.060442 13.114494 3.397066 10.976541 48 H 9.635686 5.881502 11.055434 3.397676 9.127257 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365824 33 H 5.695701 4.976510 6.799523 6.207628 7.024785 34 H 6.917441 6.425270 8.151038 7.736728 8.517265 35 H 6.166106 4.570965 7.090868 5.751022 6.917355 36 H 7.647266 6.265163 8.686721 7.492925 8.623360 37 H 6.512485 5.468152 7.586737 6.707470 7.675701 38 H 6.887035 5.273217 7.747543 6.349498 7.517208 39 H 8.693801 6.914022 9.572507 7.983112 9.260656 40 H 11.119430 10.200993 12.348085 11.524676 12.538542 41 H 11.113133 9.380826 12.035430 10.449428 11.737694 42 H 9.182968 8.602523 10.339663 9.826377 10.637063 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819649 8.462191 10.591194 9.341109 10.375180 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341740 3.322685 0.000000 34 H 9.886207 2.565254 1.773228 0.000000 35 H 8.152839 3.051509 4.234168 4.681991 0.000000 36 H 9.892017 2.505138 4.715655 4.516773 1.771068 37 H 8.973435 2.479927 4.891428 4.823016 1.768440 38 H 8.688003 4.021712 2.538030 3.479887 3.448041 39 H 10.405970 4.269854 4.487347 4.652021 3.446327 40 H 13.891127 4.515131 6.118417 4.702039 6.468383 41 H 12.874687 5.757675 6.553065 6.206234 5.492559 42 H 11.935954 4.685967 3.633566 2.541751 6.704951 43 H 6.618128 5.157119 4.593347 5.157130 5.899026 44 H 11.396523 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836611 5.865821 6.895563 6.650223 46 H 4.586521 5.539874 4.524896 5.958723 3.686523 47 H 2.666466 8.938913 7.668165 8.969814 8.116814 48 H 2.667199 8.010818 6.718791 8.293300 5.949841 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789101 0.000000 39 H 3.046408 4.599160 2.390654 0.000000 40 H 4.994816 6.192372 5.970174 4.938494 0.000000 41 H 4.430767 6.196508 4.715912 2.495081 4.285203 42 H 6.209651 6.989642 4.556370 5.338339 4.225043 43 H 6.830800 5.667521 6.562439 8.233633 9.334846 44 H 7.100686 8.264437 3.741262 4.581383 6.583566 45 H 7.981694 6.759199 7.385342 9.195617 11.159095 46 H 5.409145 4.818995 4.404721 5.906536 9.444276 47 H 9.681148 8.514760 8.760334 10.623425 13.249247 48 H 7.714032 7.088300 6.465725 7.962756 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128616 0.000000 43 H 10.391719 7.460986 0.000000 44 H 5.482554 4.154861 9.288148 0.000000 45 H 11.553775 9.165557 2.252279 10.218956 0.000000 46 H 8.366602 8.073610 4.772867 7.742077 4.281010 47 H 13.082167 11.133647 4.696169 11.496032 2.449882 48 H 10.389594 10.275645 6.323409 9.379168 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948292415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550051897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2018 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1526 398. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000598 -0.000003427 -0.000002075 2 9 0.000000376 -0.000003681 -0.000001069 3 9 0.000000174 -0.000000302 -0.000000933 4 8 -0.000000163 0.000001439 0.000000573 5 7 -0.000000688 -0.000001990 0.000003049 6 7 0.000000347 0.000000170 -0.000001362 7 7 -0.000000917 -0.000000261 0.000004206 8 7 -0.000001129 -0.000002371 0.000005073 9 7 -0.000000369 0.000005424 0.000000871 10 6 -0.000000069 -0.000000353 0.000000004 11 6 0.000000541 -0.000000730 -0.000001979 12 6 -0.000000321 -0.000001890 0.000001319 13 6 0.000000027 -0.000000389 -0.000000247 14 6 0.000000760 0.000001056 -0.000003279 15 6 0.000000489 -0.000001030 -0.000001817 16 6 0.000000283 -0.000001955 -0.000000863 17 6 0.000000054 0.000001327 0.000000068 18 6 0.000000353 -0.000000586 -0.000001316 19 6 0.000000346 -0.000002021 -0.000000974 20 6 -0.000000005 0.000001388 -0.000000285 21 6 -0.000000719 -0.000003164 0.000003588 22 6 0.000000494 -0.000002471 -0.000001654 23 6 0.000000223 -0.000000321 -0.000000576 24 6 0.000000135 0.000000675 -0.000000836 25 6 -0.000001499 -0.000000631 0.000005313 26 6 0.000000204 0.000000012 -0.000000848 27 6 -0.000000019 0.000002609 -0.000000329 28 6 0.000000076 0.000001217 -0.000000403 29 6 -0.000000173 0.000003848 0.000000071 30 6 -0.000000081 0.000003136 0.000000099 31 6 -0.000000234 0.000004445 0.000000500 32 1 0.000000692 -0.000001965 -0.000002588 33 1 -0.000000377 -0.000001717 0.000001706 34 1 -0.000000063 -0.000003359 0.000000733 35 1 0.000000604 0.000002312 -0.000002735 36 1 0.000000808 0.000001342 -0.000003451 37 1 0.000001130 0.000000743 -0.000004684 38 1 -0.000000515 0.000001497 0.000001922 39 1 -0.000000165 0.000002646 0.000000313 40 1 0.000000437 -0.000003334 -0.000001358 41 1 -0.000000087 0.000002697 -0.000000054 42 1 -0.000000633 -0.000004564 0.000003089 43 1 0.000000508 -0.000003473 -0.000001622 44 1 -0.000001573 0.000000338 0.000006394 45 1 0.000000336 -0.000001489 -0.000001199 46 1 -0.000000002 0.000003131 -0.000000351 47 1 0.000000075 0.000000688 -0.000000423 48 1 -0.000000267 0.000005332 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001937 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 0.000000029 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 54 DE= -6.87D-11 DEPred=-6.96D-12 R= 9.87D+00 Trust test= 9.87D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00128 0.00240 0.00305 0.00332 0.00607 Eigenvalues --- 0.00743 0.00995 0.01381 0.01499 0.01602 Eigenvalues --- 0.01801 0.01872 0.01949 0.02119 0.02125 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02234 Eigenvalues --- 0.02237 0.02245 0.02256 0.02285 0.02287 Eigenvalues --- 0.02307 0.02317 0.02326 0.02336 0.02491 Eigenvalues --- 0.02517 0.02554 0.03151 0.03772 0.03983 Eigenvalues --- 0.04830 0.04931 0.05217 0.05603 0.05676 Eigenvalues --- 0.05764 0.06013 0.06166 0.06502 0.06666 Eigenvalues --- 0.07743 0.08343 0.08490 0.09250 0.12651 Eigenvalues --- 0.14959 0.15323 0.15640 0.15984 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16013 0.16034 Eigenvalues --- 0.16061 0.16066 0.16132 0.16850 0.17072 Eigenvalues --- 0.18402 0.19549 0.20613 0.21991 0.22292 Eigenvalues --- 0.22844 0.22911 0.23330 0.24077 0.24183 Eigenvalues --- 0.24532 0.24746 0.24919 0.24968 0.25077 Eigenvalues --- 0.25164 0.25682 0.26033 0.27381 0.27523 Eigenvalues --- 0.29100 0.29534 0.29607 0.30760 0.32347 Eigenvalues --- 0.32655 0.33179 0.33707 0.34888 0.34970 Eigenvalues --- 0.35024 0.35113 0.35341 0.35547 0.35881 Eigenvalues --- 0.35938 0.35962 0.35991 0.36008 0.36057 Eigenvalues --- 0.36148 0.36247 0.36480 0.36510 0.36577 Eigenvalues --- 0.37142 0.41752 0.42741 0.42939 0.43504 Eigenvalues --- 0.43862 0.44904 0.45755 0.45992 0.46534 Eigenvalues --- 0.47112 0.47373 0.47780 0.48142 0.48408 Eigenvalues --- 0.48779 0.49253 0.49641 0.50519 0.52688 Eigenvalues --- 0.53662 0.53869 0.56182 0.57071 0.61081 Eigenvalues --- 0.65659 0.66130 1.28964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.11131814D-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= 1.28175194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002753 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 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0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05221 0.00000 0.00000 0.00004 0.00004 -3.05217 D90 0.08928 0.00000 0.00000 0.00004 0.00004 0.08932 D91 0.09312 0.00000 0.00000 0.00005 0.00005 0.09316 D92 -3.04857 0.00000 0.00000 0.00005 0.00005 -3.04853 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000028 0.000004 NO Predicted change in Energy=-6.663346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575608 2.602853 2 9 0 -3.555520 -0.939183 1.736270 3 9 0 -6.925957 -0.954090 -1.501471 4 8 0 -0.782201 0.310120 -1.217514 5 7 0 -2.177654 1.986198 0.806218 6 7 0 1.561671 -1.046292 0.238717 7 7 0 -1.968560 2.726222 -0.303407 8 7 0 -3.789719 3.459427 0.799796 9 7 0 8.652793 0.785425 -1.743773 10 6 0 -1.501964 -0.187027 -0.117408 11 6 0 -0.865047 -1.549579 0.272181 12 6 0 -1.371990 0.812383 1.051559 13 6 0 -2.968243 -0.396570 -0.486170 14 6 0 -0.773331 -2.476928 -0.936280 15 6 0 0.490029 -1.368827 0.889350 16 6 0 -3.929120 -0.765141 0.447860 17 6 0 -3.408108 -0.224624 -1.795766 18 6 0 2.653995 -0.937608 1.067530 19 6 0 -5.261121 -0.958806 0.142359 20 6 0 -4.735913 -0.409059 -2.155703 21 6 0 -3.272559 2.426772 1.439551 22 6 0 2.394063 -1.187734 2.387602 23 6 0 -5.639507 -0.773208 -1.175254 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960289 3.596858 -0.258828 26 6 0 5.119914 -0.548025 1.251925 27 6 0 4.023253 -0.240612 -0.870640 28 6 0 6.329641 -0.198319 0.684494 29 6 0 5.228516 0.109812 -1.449146 30 6 0 6.390537 0.133386 -0.673017 31 6 0 7.638627 0.493311 -1.263963 32 1 0 -1.521603 -1.989183 1.023965 33 1 0 -0.327882 1.109792 1.131706 34 1 0 -1.694866 0.379533 1.993340 35 1 0 -0.095322 -2.053767 -1.672932 36 1 0 -1.753111 -2.610061 -1.391946 37 1 0 -0.396287 -3.451837 -0.632643 38 1 0 -1.016343 1.248800 -1.307203 39 1 0 -2.679268 0.054690 -2.541715 40 1 0 -5.972493 -1.239927 0.903189 41 1 0 -5.070489 -0.274807 -3.173316 42 1 0 -3.641621 1.975405 2.345252 43 1 0 3.068414 -1.165636 3.226100 44 1 0 -3.080694 4.355173 -1.014053 45 1 0 5.090472 -0.809749 2.300125 46 1 0 3.118758 -0.260721 -1.459923 47 1 0 7.229072 -0.182841 1.282628 48 1 0 5.277242 0.366249 -2.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524683 4.239917 6.278902 0.000000 5 N 4.943245 3.364724 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664675 3.074768 4.847742 7 N 5.856311 4.484855 6.289344 2.842637 1.350046 8 N 7.009587 4.503288 5.883108 4.799253 2.183849 9 N 9.330413 12.811241 15.677439 9.461606 11.191197 10 C 3.789590 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343113 2.384226 3.809180 12 C 3.546230 2.881774 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823630 14 C 3.953793 4.153043 6.363434 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207236 1.352726 3.580032 3.719241 3.281146 17 C 6.196131 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918443 4.311112 5.653473 19 C 6.516566 2.334526 2.339633 4.849758 4.315267 20 C 7.348909 4.101441 2.349760 4.126652 4.588565 21 C 5.786605 3.390836 5.781622 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032800 5.785777 23 C 7.458879 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617690 11.062501 5.106269 6.648234 25 C 6.974717 4.991031 6.162939 4.057806 2.083522 26 C 4.695920 8.697745 12.363216 6.455192 7.737923 27 C 4.961596 8.044985 10.990551 4.849331 6.798660 28 C 6.066682 9.968527 13.455873 7.379325 8.784134 29 C 6.276375 9.402477 12.201060 6.018513 7.966106 30 C 6.750103 10.289758 13.386484 7.195546 8.890160 31 C 8.173335 11.677430 14.638255 8.422948 10.142669 32 H 2.790242 2.397227 6.054444 3.295108 4.035031 33 H 3.243328 3.870587 7.397826 2.522839 2.072603 34 H 3.182741 2.295023 6.430908 3.338766 2.055168 35 H 4.383059 4.983767 6.920713 2.503432 5.177220 36 H 4.821978 3.978222 5.432548 3.082297 5.112510 37 H 3.909369 4.680378 7.044871 3.826660 5.900493 38 H 5.133785 4.527408 6.309834 0.971590 2.521695 39 H 6.389517 4.478477 4.487106 2.327577 3.897563 40 H 6.933895 2.574146 2.602535 5.817144 4.981776 41 H 8.296695 5.180788 2.588291 4.749392 5.414548 42 H 5.646909 2.978774 5.845176 4.862381 2.124133 43 H 2.443596 6.793186 11.058126 6.062243 6.581118 44 H 7.928754 5.984977 6.573576 4.656921 3.121043 45 H 4.426280 8.665325 12.604266 6.936582 7.929359 46 H 4.887387 7.431148 10.068704 3.949950 6.183528 47 H 6.765480 10.820595 14.446830 8.406796 9.665309 48 H 7.096325 9.881642 12.314768 6.193418 8.313508 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587455 10.892864 12.978295 0.000000 10 C 3.201721 2.956235 4.401330 10.330045 0.000000 11 C 2.478584 4.453260 5.824279 10.005278 1.553703 12 C 3.566756 2.419630 3.593833 10.407252 1.543436 13 C 4.633327 3.283992 4.146956 11.748497 1.526391 14 C 2.979861 5.376047 6.881342 10.007338 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501960 4.074042 4.241493 12.865149 2.558287 17 C 5.432583 3.606512 4.522698 12.103233 2.540017 18 C 1.375468 6.055670 7.805578 6.845280 4.386279 19 C 6.824033 4.961764 4.702980 14.149094 3.846347 20 C 6.767487 4.573755 4.959380 13.448194 3.829148 21 C 6.072393 2.197268 1.320271 12.451571 3.520096 22 C 2.308807 6.449268 7.896606 7.754569 4.738725 23 C 7.343763 5.146065 5.023717 14.388274 4.310674 24 C 2.447193 6.821714 8.732733 5.378979 5.498701 25 C 6.500347 1.320424 1.351861 12.040469 4.057646 26 C 3.733089 7.961547 9.779860 4.820118 6.771607 27 C 2.817655 6.710117 8.804724 4.821593 5.576580 28 C 4.863262 8.853758 10.760755 3.501610 7.872561 29 C 4.198954 7.743141 9.879586 3.502703 6.867387 30 C 5.053795 8.759789 10.810612 2.586403 7.918518 31 C 6.446535 9.909924 11.985993 1.159346 9.237307 32 H 3.318469 4.919018 5.906094 10.903081 2.133281 33 H 3.002755 2.713710 4.197053 9.435366 2.149533 34 H 3.964431 3.294982 3.911355 11.009306 2.193960 35 H 2.723056 5.313465 7.082249 9.197584 2.807671 36 H 4.011511 5.450436 6.766845 10.951528 2.749294 37 H 3.221725 6.383483 7.831528 10.053599 3.485251 38 H 3.781993 2.024129 4.125279 9.690073 1.926925 39 H 5.189270 3.556995 4.898064 11.383598 2.705870 40 H 7.565887 5.763479 5.182578 15.000249 4.704875 41 H 7.498181 5.183100 5.600937 13.838214 4.699006 42 H 6.375138 3.221530 2.147717 13.011103 3.913941 43 H 3.347980 7.278399 8.620449 7.726032 5.746745 44 H 7.231653 2.096506 2.143625 12.286184 4.891619 45 H 4.093627 8.313327 9.966676 5.620305 7.049287 46 H 2.434547 6.011669 8.165346 5.639197 4.812364 47 H 5.827069 9.776226 11.615206 3.481900 8.842574 48 H 4.825739 7.930023 10.131626 3.483991 7.206157 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847735 4.481989 17 C 3.535402 3.650811 1.392152 3.571224 4.869756 18 C 3.659336 4.389906 5.858009 4.258089 2.213695 19 C 4.437492 4.369107 2.443041 4.858850 5.813935 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792728 2.523679 3.431075 5.994748 5.372743 22 C 3.902273 4.468628 6.135050 4.768920 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495273 24 C 4.917639 5.528279 6.988322 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490963 6.154757 26 C 6.146769 6.635939 8.274189 6.575656 4.716038 27 C 5.187958 5.823426 7.003796 5.292696 4.105375 28 C 7.332083 7.776335 9.373389 7.633556 5.959289 29 C 6.545842 7.093223 8.268652 6.555641 5.487094 30 C 7.507946 7.980728 9.375635 7.629157 6.285986 31 C 8.879504 9.308849 10.672514 8.926966 7.694593 32 H 1.090641 2.805694 2.628630 2.154151 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194196 3.008209 35 H 2.151777 4.155424 3.522553 1.086930 2.716076 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752025 3.734431 39 H 3.712558 3.898036 2.124242 3.552338 4.882934 40 H 5.155586 5.039704 3.415712 5.652001 6.463822 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942924 2.859630 3.754551 6.230475 5.511267 43 H 4.934082 5.325259 7.128369 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334675 6.778912 8.536805 6.902027 4.844267 46 H 4.531229 5.256036 6.165893 4.509338 3.695565 47 H 8.270655 8.661532 10.351791 8.615384 6.853899 48 H 7.004953 7.550318 8.521471 6.865171 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742099 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185158 6.825064 4.135120 4.807203 22 C 6.627505 7.217571 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711504 1.466544 9.225500 9.080082 25 C 4.523834 4.143240 7.337628 5.119458 4.774761 26 C 9.087281 9.062018 2.503305 10.448243 10.429217 27 C 8.077983 7.488741 2.473292 9.367047 8.854532 28 C 10.277133 10.048689 3.768772 11.628328 11.426181 29 C 9.392895 8.650045 3.749521 10.663364 10.002915 30 C 10.419166 9.869254 4.258906 11.731106 11.237904 31 C 11.761242 11.082806 5.685943 13.057178 12.439401 32 H 2.761578 3.824062 4.306196 3.977801 4.789454 33 H 4.117272 4.454049 3.617673 5.440106 5.704797 34 H 2.947996 4.202087 4.637303 4.235027 5.204268 35 H 4.566872 3.786212 4.039144 5.583879 4.947041 36 H 3.394647 2.931279 5.316832 4.169757 3.784817 37 H 4.568012 4.564956 4.303039 5.521091 5.514577 38 H 3.952275 2.851353 4.887854 4.999290 4.159766 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345645 4.694964 7.053580 4.010624 5.209774 43 H 7.539529 8.249241 2.209788 8.884447 9.510191 44 H 5.392090 4.657555 8.076706 5.859174 5.171173 45 H 9.207926 9.452224 2.733506 10.575143 10.796888 46 H 7.318925 6.535600 2.657481 8.560199 7.886822 47 H 11.204515 11.073747 4.641905 12.566116 12.451272 48 H 9.732031 8.733665 4.614226 10.944490 10.048941 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762302 8.797956 0.000000 24 C 7.878585 2.532867 9.734273 0.000000 25 C 2.085930 7.652777 5.207256 8.105107 0.000000 26 C 8.906079 3.021466 11.032092 1.398743 9.206091 27 C 8.104369 3.763967 9.682220 1.398494 7.991892 28 C 9.983160 4.400943 12.126404 2.417226 10.079485 29 C 9.272603 4.943520 10.907277 2.417658 8.979581 30 C 10.153718 5.204282 12.074606 2.792577 9.980237 31 C 11.406193 6.607972 13.338695 4.219634 11.089604 32 H 4.768566 4.223064 4.824137 5.677384 5.909249 33 H 3.240421 3.776889 6.089427 4.642021 3.879258 34 H 2.643291 4.396715 5.189316 5.919745 4.126104 35 H 6.313289 4.840970 5.711874 4.818379 6.491323 36 H 5.974595 5.788527 4.304075 6.340354 6.423945 37 H 6.864764 4.694049 5.912770 5.331809 7.509856 38 H 3.744701 5.587410 5.047730 5.585460 3.223567 39 H 4.672178 7.181954 3.363874 7.314765 4.223446 40 H 4.584976 8.497380 2.156068 9.953544 5.815337 41 H 5.640002 9.352903 2.136454 9.738871 5.285544 42 H 1.077141 6.814449 4.892891 8.220891 3.142381 43 H 7.503673 1.076251 9.764928 2.938961 8.436310 44 H 3.126614 8.501061 5.733568 8.715820 1.076988 45 H 9.008660 2.724178 11.278832 2.156086 9.527915 46 H 7.515219 4.023430 8.777864 2.138731 7.299202 47 H 10.822152 5.060444 13.114498 3.397066 10.976579 48 H 9.635633 5.881500 11.055414 3.397676 9.127185 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114937 8.060054 7.489070 8.365824 33 H 5.695727 4.976481 6.799542 6.207602 7.024781 34 H 6.917463 6.425251 8.151056 7.736710 8.517264 35 H 6.166096 4.570980 7.090860 5.751036 6.917357 36 H 7.647256 6.265176 8.686713 7.492937 8.623361 37 H 6.512464 5.468175 7.586721 6.707490 7.675703 38 H 6.887044 5.273183 7.747548 6.349465 7.517194 39 H 8.693803 6.914006 9.572506 7.983094 9.260647 40 H 11.119436 10.200982 12.348088 11.524664 12.538537 41 H 11.113134 9.380812 12.035428 10.449412 11.737685 42 H 9.183004 8.602498 10.339693 9.826353 10.637066 43 H 2.913325 4.307048 4.246300 5.305726 5.284606 44 H 9.819673 8.462143 10.591211 9.341058 10.375163 45 H 1.080782 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341736 3.322684 0.000000 34 H 9.886206 2.565254 1.773228 0.000000 35 H 8.152842 3.051508 4.234169 4.681992 0.000000 36 H 9.892019 2.505137 4.715656 4.516772 1.771068 37 H 8.973438 2.479928 4.891428 4.823017 1.768440 38 H 8.687988 4.021713 2.538027 3.479886 3.448041 39 H 10.405959 4.269857 4.487346 4.652021 3.446324 40 H 13.891121 4.515129 6.118417 4.702039 6.468375 41 H 12.874676 5.757677 6.553065 6.206234 5.492553 42 H 11.935955 4.685961 3.633571 2.541752 6.704943 43 H 6.618127 5.157120 4.593353 5.157139 5.899027 44 H 11.396502 6.843620 4.765999 5.174036 7.100780 45 H 4.570972 6.836606 5.865867 6.895601 6.650204 46 H 4.586522 5.539877 4.524841 5.958685 3.686556 47 H 2.666466 8.938909 7.668197 8.969841 8.116801 48 H 2.667199 8.010820 6.718749 8.293270 5.949863 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789101 0.000000 39 H 3.046413 4.599161 2.390657 0.000000 40 H 4.994807 6.192367 5.970178 4.938495 0.000000 41 H 4.430766 6.196508 4.715916 2.495081 4.285203 42 H 6.209639 6.989635 4.556365 5.338325 4.225029 43 H 6.830799 5.667518 6.562437 8.233634 9.334851 44 H 7.100688 8.264437 3.741261 4.581381 6.583575 45 H 7.981675 6.759162 7.385365 9.195625 11.159107 46 H 5.409171 4.819040 4.404661 5.906510 9.444257 47 H 9.681134 8.514734 8.760348 10.623428 13.249254 48 H 7.714052 7.088335 6.465677 7.962730 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128598 0.000000 43 H 10.391720 7.461005 0.000000 44 H 5.482556 4.154860 9.288151 0.000000 45 H 11.553781 9.165618 2.252288 10.219009 0.000000 46 H 8.366582 8.073558 4.772863 7.741995 4.281010 47 H 13.082168 11.133695 4.696173 11.496069 2.449883 48 H 10.389572 10.275601 6.323405 9.379088 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951113279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552872688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1509 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000587 -0.000003348 -0.000002052 2 9 0.000000341 -0.000003674 -0.000000947 3 9 0.000000400 -0.000000272 -0.000000828 4 8 -0.000000202 0.000001394 0.000000651 5 7 -0.000000596 -0.000001838 0.000002984 6 7 0.000000322 0.000000258 -0.000001399 7 7 -0.000001041 -0.000000315 0.000003708 8 7 -0.000001196 -0.000002612 0.000005166 9 7 -0.000000421 0.000005410 0.000000915 10 6 0.000000219 -0.000000275 -0.000000198 11 6 0.000000491 -0.000000664 -0.000001939 12 6 -0.000000229 -0.000001959 0.000001377 13 6 0.000000161 -0.000000273 -0.000000303 14 6 0.000000814 0.000000982 -0.000003359 15 6 0.000000543 -0.000001130 -0.000001852 16 6 0.000000082 -0.000002074 -0.000000595 17 6 -0.000000184 0.000001348 -0.000000224 18 6 0.000000217 -0.000000599 -0.000001335 19 6 0.000000353 -0.000002013 -0.000000946 20 6 0.000000034 0.000001370 -0.000000149 21 6 -0.000001072 -0.000003020 0.000003892 22 6 0.000000507 -0.000002575 -0.000001580 23 6 0.000000027 -0.000000288 -0.000000953 24 6 0.000000263 0.000000713 -0.000000773 25 6 -0.000001152 -0.000000579 0.000005475 26 6 0.000000163 0.000000007 -0.000000782 27 6 0.000000027 0.000002607 -0.000000463 28 6 0.000000036 0.000001207 -0.000000187 29 6 -0.000000290 0.000003784 -0.000000003 30 6 -0.000000197 0.000003139 0.000000024 31 6 -0.000000040 0.000004499 0.000000380 32 1 0.000000681 -0.000001962 -0.000002577 33 1 -0.000000362 -0.000001685 0.000001742 34 1 -0.000000094 -0.000003460 0.000000762 35 1 0.000000619 0.000002313 -0.000002741 36 1 0.000000824 0.000001354 -0.000003425 37 1 0.000001123 0.000000764 -0.000004678 38 1 -0.000000575 0.000001450 0.000001978 39 1 -0.000000150 0.000002643 0.000000364 40 1 0.000000405 -0.000003342 -0.000001337 41 1 -0.000000053 0.000002691 0.000000007 42 1 -0.000000581 -0.000004555 0.000003031 43 1 0.000000510 -0.000003465 -0.000001621 44 1 -0.000001561 0.000000335 0.000006367 45 1 0.000000348 -0.000001415 -0.000001236 46 1 0.000000016 0.000003086 -0.000000349 47 1 0.000000126 0.000000744 -0.000000395 48 1 -0.000000243 0.000005295 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000074 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= 4.37D-11 DEPred=-6.66D-12 R=-6.55D+00 Trust test=-6.55D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00228 0.00309 0.00366 0.00610 Eigenvalues --- 0.00743 0.00996 0.01386 0.01517 0.01601 Eigenvalues --- 0.01792 0.01869 0.01955 0.02120 0.02126 Eigenvalues --- 0.02180 0.02189 0.02203 0.02225 0.02235 Eigenvalues --- 0.02237 0.02245 0.02257 0.02286 0.02294 Eigenvalues --- 0.02306 0.02316 0.02327 0.02340 0.02499 Eigenvalues --- 0.02517 0.02554 0.03145 0.03764 0.03990 Eigenvalues --- 0.04766 0.04929 0.05214 0.05605 0.05675 Eigenvalues --- 0.05765 0.06023 0.06183 0.06476 0.06717 Eigenvalues --- 0.07767 0.08321 0.08467 0.09268 0.12568 Eigenvalues --- 0.14938 0.15298 0.15650 0.15985 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16013 0.16031 Eigenvalues --- 0.16047 0.16066 0.16135 0.16821 0.17072 Eigenvalues --- 0.18418 0.19709 0.20802 0.21982 0.22285 Eigenvalues --- 0.22836 0.22912 0.23335 0.24042 0.24197 Eigenvalues --- 0.24528 0.24741 0.24931 0.24973 0.25080 Eigenvalues --- 0.25167 0.25693 0.26021 0.27367 0.27554 Eigenvalues --- 0.29157 0.29502 0.29623 0.30924 0.32330 Eigenvalues --- 0.32712 0.33163 0.33774 0.34893 0.34970 Eigenvalues --- 0.35022 0.35106 0.35345 0.35532 0.35882 Eigenvalues --- 0.35938 0.35965 0.35997 0.36007 0.36051 Eigenvalues --- 0.36148 0.36251 0.36481 0.36509 0.36580 Eigenvalues --- 0.37034 0.41697 0.42740 0.42950 0.43471 Eigenvalues --- 0.43864 0.44793 0.45744 0.46080 0.46702 Eigenvalues --- 0.47147 0.47403 0.47846 0.48158 0.48412 Eigenvalues --- 0.48715 0.49232 0.49640 0.50565 0.52704 Eigenvalues --- 0.53630 0.53839 0.56287 0.57084 0.61245 Eigenvalues --- 0.65610 0.66131 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.42989683D-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: 0.15736 0.84264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002422 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 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-2.94915 D43 1.25180 -0.00000 -0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 -0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 -0.00000 0.00000 -3.13800 D59 1.05009 0.00000 0.00000 -0.00000 0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 0.00000 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-0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 0.00000 -0.00608 D85 0.00380 0.00000 -0.00000 0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D89 -3.05217 -0.00000 -0.00004 0.00000 -0.00003 -3.05220 D90 0.08932 -0.00000 -0.00004 0.00000 -0.00003 0.08929 D91 0.09316 -0.00000 -0.00004 0.00000 -0.00003 0.09313 D92 -3.04853 -0.00000 -0.00004 0.00000 -0.00004 -3.04856 D93 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 -0.00000 0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 D101 -3.13870 0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.020684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575598 2.602848 2 9 0 -3.555522 -0.939196 1.736265 3 9 0 -6.925957 -0.954090 -1.501478 4 8 0 -0.782203 0.310132 -1.217510 5 7 0 -2.177662 1.986196 0.806230 6 7 0 1.561673 -1.046289 0.238712 7 7 0 -1.968573 2.726224 -0.303393 8 7 0 -3.789728 3.459423 0.799819 9 7 0 8.652805 0.785399 -1.743775 10 6 0 -1.501965 -0.187022 -0.117408 11 6 0 -0.865045 -1.549575 0.272174 12 6 0 -1.371995 0.812381 1.051565 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773326 -2.476918 -0.936291 15 6 0 0.490030 -1.368823 0.889344 16 6 0 -3.929120 -0.765147 0.447856 17 6 0 -3.408109 -0.224614 -1.795766 18 6 0 2.653996 -0.937604 1.067526 19 6 0 -5.261121 -0.958812 0.142353 20 6 0 -4.735913 -0.409050 -2.155706 21 6 0 -3.272566 2.426766 1.439568 22 6 0 2.394062 -1.187725 2.387599 23 6 0 -5.639507 -0.773207 -1.175259 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960302 3.596859 -0.258807 26 6 0 5.119910 -0.547986 1.251933 27 6 0 4.023266 -0.240656 -0.870653 28 6 0 6.329638 -0.198287 0.684503 29 6 0 5.228532 0.109761 -1.449159 30 6 0 6.390544 0.133373 -0.673019 31 6 0 7.638637 0.493290 -1.263965 32 1 0 -1.521600 -1.989185 1.023956 33 1 0 -0.327889 1.109793 1.131715 34 1 0 -1.694871 0.379525 1.993343 35 1 0 -0.095317 -2.053752 -1.672941 36 1 0 -1.753106 -2.610050 -1.391959 37 1 0 -0.396281 -3.451828 -0.632659 38 1 0 -1.016349 1.248812 -1.307196 39 1 0 -2.679269 0.054706 -2.541713 40 1 0 -5.972493 -1.239940 0.903181 41 1 0 -5.070489 -0.274792 -3.173318 42 1 0 -3.641624 1.975395 2.345269 43 1 0 3.068413 -1.165628 3.226097 44 1 0 -3.080709 4.355177 -1.014029 45 1 0 5.090459 -0.809672 2.300142 46 1 0 3.118778 -0.260794 -1.459946 47 1 0 7.229063 -0.182778 1.282646 48 1 0 5.277266 0.366162 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943235 3.364726 6.042937 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074771 4.847749 7 N 5.856302 4.484854 6.289338 2.842636 1.350046 8 N 7.009575 4.503291 5.883111 4.799256 2.183849 9 N 9.330413 12.811251 15.677447 9.461618 11.191223 10 C 3.789585 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809180 12 C 3.546221 2.881775 6.362777 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153042 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245424 9.918445 4.311113 5.653477 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786593 3.390840 5.781627 4.212139 1.339416 22 C 1.711089 5.990288 10.101597 5.032797 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617695 11.062504 5.106274 6.648244 25 C 6.974706 4.991032 6.162936 4.057807 2.083522 26 C 4.695920 8.697743 12.363215 6.455188 7.737912 27 C 4.961597 8.044999 10.990560 4.849352 6.798700 28 C 6.066681 9.968527 13.455874 7.379324 8.784130 29 C 6.276376 9.402491 12.201070 6.018533 7.966147 30 C 6.750103 10.289766 13.386490 7.195555 8.890180 31 C 8.173335 11.677439 14.638262 8.422960 10.142692 32 H 2.790243 2.397227 6.054446 3.295108 4.035031 33 H 3.243316 3.870588 7.397826 2.522840 2.072603 34 H 3.182731 2.295024 6.430907 3.338766 2.055168 35 H 4.383061 4.983767 6.920714 2.503433 5.177221 36 H 4.821981 3.978221 5.432549 3.082296 5.112509 37 H 3.909377 4.680376 7.044871 3.826660 5.900493 38 H 5.133778 4.527409 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296693 5.180788 2.588291 4.749392 5.414546 42 H 5.646897 2.978782 5.845185 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062240 6.581113 44 H 7.928744 5.984977 6.573572 4.656922 3.121043 45 H 4.426279 8.665317 12.604262 6.936569 7.929327 46 H 4.887390 7.431168 10.068718 3.949985 6.183590 47 H 6.765479 10.820592 14.446829 8.406790 9.665294 48 H 7.096327 9.881662 12.314782 6.193447 8.313566 6 7 8 9 10 6 N 0.000000 7 N 5.195034 0.000000 8 N 7.018104 2.251947 0.000000 9 N 7.587456 10.892896 12.978325 0.000000 10 C 3.201725 2.956234 4.401332 10.330055 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566763 2.419630 3.593833 10.407270 1.543436 13 C 4.633330 3.283988 4.146959 11.748507 1.526391 14 C 2.979858 5.376045 6.881345 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074039 4.241497 12.865158 2.558287 17 C 5.432586 3.606506 4.522701 12.103243 2.540017 18 C 1.375469 6.055674 7.805581 6.845280 4.386280 19 C 6.824036 4.961759 4.702984 14.149103 3.846347 20 C 6.767489 4.573749 4.959382 13.448203 3.829148 21 C 6.072400 2.197268 1.320271 12.451596 3.520098 22 C 2.308807 6.449265 7.896600 7.754569 4.738723 23 C 7.343766 5.146059 5.023720 14.388282 4.310675 24 C 2.447193 6.821726 8.732743 5.378979 5.498705 25 C 6.500355 1.320424 1.351861 12.040502 4.057646 26 C 3.733091 7.961537 9.779845 4.820117 6.771604 27 C 2.817654 6.710163 8.804768 4.821593 5.576597 28 C 4.863263 8.853757 10.760749 3.501610 7.872560 29 C 4.198954 7.743189 9.879633 3.502704 6.867404 30 C 5.053796 8.759814 10.810634 2.586403 7.918527 31 C 6.446536 9.909953 11.986020 1.159346 9.237317 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002764 2.713712 4.197052 9.435388 2.149534 34 H 3.964437 3.294982 3.911355 11.009323 2.193959 35 H 2.723053 5.313465 7.082253 9.197578 2.807672 36 H 4.011508 5.450433 6.766847 10.951522 2.749294 37 H 3.221721 6.383482 7.831530 10.053588 3.485251 38 H 3.782000 2.024128 4.125281 9.690093 1.926924 39 H 5.189272 3.556989 4.898066 11.383608 2.705870 40 H 7.565889 5.763476 5.182582 15.000257 4.704875 41 H 7.498182 5.183093 5.600940 13.838223 4.699006 42 H 6.375144 3.221530 2.147717 13.011124 3.913944 43 H 3.347980 7.278395 8.620442 7.726032 5.746742 44 H 7.231661 2.096506 2.143625 12.286221 4.891619 45 H 4.093630 8.313295 9.966637 5.620305 7.049276 46 H 2.434546 6.011741 8.165415 5.639197 4.812392 47 H 5.827071 9.776212 11.615184 3.481900 8.842569 48 H 4.825738 7.930093 10.131695 3.483991 7.206181 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389910 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431078 5.994751 5.372744 22 C 3.902273 4.468624 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528287 6.988326 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635931 8.274187 6.575662 4.716039 27 C 5.187958 5.823457 7.003810 5.292681 4.105375 28 C 7.332084 7.776332 9.373389 7.633560 5.959290 29 C 6.545843 7.093254 8.268667 6.555627 5.487094 30 C 7.507947 7.980743 9.375642 7.629152 6.285987 31 C 8.879506 9.308866 10.672522 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621311 34 H 2.715228 1.085615 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155586 5.039704 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754557 6.230479 5.511268 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334677 6.778887 8.536797 6.902042 4.844269 46 H 4.531229 5.256085 6.165915 4.509312 3.695565 47 H 8.270657 8.661521 10.351787 8.615393 6.853900 48 H 7.004953 7.550362 8.521491 6.865150 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185162 6.825067 4.135125 4.807206 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225504 9.080085 25 C 4.523834 4.143239 7.337632 5.119457 4.774759 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077995 7.488753 2.473293 9.367058 8.854543 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392908 8.650058 3.749522 10.663376 10.002926 30 C 10.419174 9.869261 4.258906 11.731113 11.237910 31 C 11.761250 11.082815 5.685943 13.057185 12.439409 32 H 2.761578 3.824063 4.306196 3.977802 4.789456 33 H 4.117273 4.454049 3.617677 5.440106 5.704797 34 H 2.947995 4.202085 4.637306 4.235027 5.204267 35 H 4.566873 3.786214 4.039142 5.583880 4.947043 36 H 3.394647 2.931280 5.316831 4.169757 3.784818 37 H 4.568011 4.564957 4.303038 5.521091 5.514579 38 H 3.952274 2.851350 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345653 4.694970 7.053582 4.010633 5.209781 43 H 7.539528 8.249239 2.209788 8.884446 9.510190 44 H 5.392089 4.657552 8.076710 5.859172 5.171169 45 H 9.207918 9.452217 2.733507 10.575136 10.796882 46 H 7.318944 6.535620 2.657481 8.560216 7.886839 47 H 11.204512 11.073744 4.641905 12.566113 12.451270 48 H 9.732050 8.733685 4.614226 10.944506 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878594 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207254 8.105118 0.000000 26 C 8.906066 3.021465 11.032091 1.398743 9.206079 27 C 8.104408 3.763968 9.682230 1.398494 7.991939 28 C 9.983154 4.400942 12.126405 2.417226 10.079482 29 C 9.272644 4.943521 10.907288 2.417659 8.979632 30 C 10.153737 5.204282 12.074613 2.792577 9.980262 31 C 11.406216 6.607972 13.338703 4.219634 11.089634 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089426 4.642031 3.879259 34 H 2.643291 4.396713 5.189315 5.919753 4.126104 35 H 6.313293 4.840970 5.711876 4.818376 6.491326 36 H 5.974598 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694053 5.912770 5.331804 7.509857 38 H 3.744703 5.587408 5.047728 5.585469 3.223569 39 H 4.672181 7.181952 3.363874 7.314768 4.223444 40 H 4.584981 8.497380 2.156068 9.953548 5.815336 41 H 5.640006 9.352902 2.136455 9.738874 5.285541 42 H 1.077141 6.814442 4.892899 8.220898 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501056 5.733565 8.715833 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527879 46 H 7.515280 4.023433 8.777880 2.138731 7.299276 47 H 10.822133 5.060442 13.114496 3.397066 10.976561 48 H 9.635693 5.881501 11.055430 3.397677 9.127259 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695717 4.976519 6.799539 6.207639 7.024799 34 H 6.917456 6.425278 8.151054 7.736737 8.517278 35 H 6.166102 4.570964 7.090864 5.751021 6.917352 36 H 7.647262 6.265163 8.686717 7.492924 8.623357 37 H 6.512476 5.468150 7.586727 6.707466 7.675694 38 H 6.887038 5.273216 7.747547 6.349499 7.517211 39 H 8.693801 6.914019 9.572507 7.983108 9.260654 40 H 11.119434 10.200993 12.348089 11.524676 12.538544 41 H 11.113132 9.380822 12.035429 10.449423 11.737691 42 H 9.182990 8.602533 10.339686 9.826390 10.637082 43 H 2.913322 4.307050 4.246297 5.305728 5.284607 44 H 9.819661 8.462193 10.591208 9.341113 10.375190 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341756 3.322683 0.000000 34 H 9.886221 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234171 4.681992 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973428 2.479927 4.891429 4.823016 1.768440 38 H 8.688007 4.021712 2.538029 3.479886 3.448042 39 H 10.405968 4.269858 4.487346 4.652019 3.446327 40 H 13.891129 4.515130 6.118418 4.702039 6.468376 41 H 12.874683 5.757679 6.553064 6.206232 5.492555 42 H 11.935974 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593347 5.157136 5.899027 44 H 11.396535 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865838 6.895579 6.650218 46 H 4.586521 5.539874 4.524901 5.958727 3.686526 47 H 2.666466 8.938911 7.668184 8.969832 8.116809 48 H 2.667199 8.010818 6.718800 8.293307 5.949841 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789102 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994807 6.192366 5.970177 4.938494 0.000000 41 H 4.430768 6.196509 4.715913 2.495081 4.285203 42 H 6.209644 6.989639 4.556368 5.338330 4.225038 43 H 6.830800 5.667522 6.562434 8.233632 9.334851 44 H 7.100687 8.264437 3.741261 4.581378 6.583573 45 H 7.981688 6.759188 7.385346 9.195617 11.159101 46 H 5.409147 4.818997 4.404715 5.906531 9.444273 47 H 9.681143 8.514749 8.760340 10.623425 13.249252 48 H 7.714032 7.088299 6.465724 7.962751 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482551 4.154861 9.288146 0.000000 45 H 11.553775 9.165582 2.252281 10.218972 0.000000 46 H 8.366596 8.073613 4.772866 7.742072 4.281010 47 H 13.082166 11.133675 4.696170 11.496050 2.449882 48 H 10.389588 10.275654 6.323408 9.379169 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946501571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548261032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2892 1145. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000608 -0.000003404 -0.000002108 2 9 0.000000340 -0.000003658 -0.000001051 3 9 0.000000199 -0.000000298 -0.000000913 4 8 -0.000000182 0.000001440 0.000000614 5 7 -0.000000682 -0.000001858 0.000002981 6 7 0.000000375 0.000000219 -0.000001382 7 7 -0.000000963 -0.000000366 0.000004147 8 7 -0.000001199 -0.000002373 0.000005139 9 7 -0.000000391 0.000005439 0.000000882 10 6 -0.000000035 -0.000000372 -0.000000039 11 6 0.000000493 -0.000000652 -0.000002000 12 6 -0.000000308 -0.000001863 0.000001342 13 6 0.000000026 -0.000000363 -0.000000291 14 6 0.000000785 0.000001032 -0.000003299 15 6 0.000000456 -0.000001109 -0.000001791 16 6 0.000000283 -0.000001982 -0.000000799 17 6 0.000000035 0.000001329 0.000000061 18 6 0.000000343 -0.000000589 -0.000001285 19 6 0.000000357 -0.000002020 -0.000000941 20 6 0.000000012 0.000001386 -0.000000266 21 6 -0.000000719 -0.000003237 0.000003661 22 6 0.000000501 -0.000002518 -0.000001640 23 6 0.000000175 -0.000000308 -0.000000686 24 6 0.000000190 0.000000682 -0.000000815 25 6 -0.000001367 -0.000000642 0.000005322 26 6 0.000000175 0.000000006 -0.000000869 27 6 -0.000000006 0.000002602 -0.000000324 28 6 0.000000045 0.000001206 -0.000000359 29 6 -0.000000178 0.000003842 0.000000058 30 6 -0.000000124 0.000003145 0.000000087 31 6 -0.000000183 0.000004430 0.000000476 32 1 0.000000703 -0.000001963 -0.000002584 33 1 -0.000000382 -0.000001712 0.000001714 34 1 -0.000000063 -0.000003391 0.000000729 35 1 0.000000609 0.000002314 -0.000002737 36 1 0.000000819 0.000001347 -0.000003437 37 1 0.000001136 0.000000745 -0.000004683 38 1 -0.000000514 0.000001474 0.000001929 39 1 -0.000000172 0.000002632 0.000000324 40 1 0.000000421 -0.000003335 -0.000001351 41 1 -0.000000082 0.000002694 -0.000000039 42 1 -0.000000633 -0.000004550 0.000003066 43 1 0.000000495 -0.000003461 -0.000001633 44 1 -0.000001580 0.000000364 0.000006369 45 1 0.000000347 -0.000001474 -0.000001219 46 1 -0.000000005 0.000003135 -0.000000356 47 1 0.000000096 0.000000694 -0.000000427 48 1 -0.000000258 0.000005342 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001937 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 0.000000020 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= -4.91D-11 DEPred=-3.02D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00125 0.00256 0.00310 0.00338 0.00620 Eigenvalues --- 0.00739 0.00997 0.01378 0.01512 0.01601 Eigenvalues --- 0.01799 0.01872 0.01952 0.02120 0.02126 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02234 Eigenvalues --- 0.02237 0.02245 0.02256 0.02286 0.02290 Eigenvalues --- 0.02307 0.02317 0.02326 0.02337 0.02490 Eigenvalues --- 0.02519 0.02555 0.03141 0.03777 0.03984 Eigenvalues --- 0.04834 0.04930 0.05219 0.05606 0.05676 Eigenvalues --- 0.05766 0.06013 0.06157 0.06482 0.06632 Eigenvalues --- 0.07750 0.08334 0.08553 0.09259 0.12647 Eigenvalues --- 0.14947 0.15325 0.15641 0.15985 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16013 0.16036 Eigenvalues --- 0.16062 0.16082 0.16135 0.16854 0.17083 Eigenvalues --- 0.18367 0.19556 0.20811 0.21997 0.22295 Eigenvalues --- 0.22832 0.22901 0.23332 0.24070 0.24217 Eigenvalues --- 0.24523 0.24747 0.24925 0.24978 0.25078 Eigenvalues --- 0.25229 0.25704 0.26028 0.27342 0.27496 Eigenvalues --- 0.29100 0.29539 0.29586 0.30673 0.32341 Eigenvalues --- 0.32620 0.33159 0.33710 0.34899 0.34970 Eigenvalues --- 0.35028 0.35112 0.35350 0.35557 0.35896 Eigenvalues --- 0.35938 0.35965 0.35994 0.36013 0.36057 Eigenvalues --- 0.36150 0.36253 0.36479 0.36509 0.36581 Eigenvalues --- 0.37190 0.41700 0.42708 0.42942 0.43525 Eigenvalues --- 0.43874 0.44914 0.45715 0.45989 0.46657 Eigenvalues --- 0.47118 0.47384 0.47813 0.48138 0.48410 Eigenvalues --- 0.48817 0.49277 0.49643 0.50524 0.52637 Eigenvalues --- 0.53672 0.53893 0.56239 0.57064 0.61014 Eigenvalues --- 0.65704 0.66150 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.29739185D-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: 0.81970 0.18030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 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 3.29597 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 -0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.905647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575607 2.602847 2 9 0 -3.555520 -0.939188 1.736268 3 9 0 -6.925959 -0.954087 -1.501472 4 8 0 -0.782203 0.310126 -1.217515 5 7 0 -2.177656 1.986196 0.806224 6 7 0 1.561672 -1.046291 0.238712 7 7 0 -1.968569 2.726221 -0.303401 8 7 0 -3.789719 3.459427 0.799816 9 7 0 8.652801 0.785413 -1.743770 10 6 0 -1.501965 -0.187025 -0.117410 11 6 0 -0.865046 -1.549578 0.272173 12 6 0 -1.371991 0.812381 1.051560 13 6 0 -2.968245 -0.396568 -0.486172 14 6 0 -0.773328 -2.476923 -0.936291 15 6 0 0.490029 -1.368827 0.889344 16 6 0 -3.929120 -0.765142 0.447859 17 6 0 -3.408110 -0.224619 -1.795766 18 6 0 2.653994 -0.937607 1.067527 19 6 0 -5.261122 -0.958807 0.142358 20 6 0 -4.735915 -0.409054 -2.155704 21 6 0 -3.272557 2.426770 1.439566 22 6 0 2.394061 -1.187732 2.387599 23 6 0 -5.639509 -0.773205 -1.175255 24 6 0 3.949907 -0.572971 0.485804 25 6 0 -2.960296 3.596858 -0.258813 26 6 0 5.119909 -0.547993 1.251933 27 6 0 4.023262 -0.240645 -0.870650 28 6 0 6.329637 -0.198291 0.684503 29 6 0 5.228527 0.109775 -1.449154 30 6 0 6.390541 0.133380 -0.673016 31 6 0 7.638633 0.493301 -1.263961 32 1 0 -1.521602 -1.989186 1.023956 33 1 0 -0.327883 1.109791 1.131708 34 1 0 -1.694865 0.379526 1.993340 35 1 0 -0.095318 -2.053758 -1.672940 36 1 0 -1.753108 -2.610054 -1.391959 37 1 0 -0.396284 -3.451832 -0.632657 38 1 0 -1.016349 1.248805 -1.307202 39 1 0 -2.679271 0.054697 -2.541715 40 1 0 -5.972493 -1.239930 0.903187 41 1 0 -5.070493 -0.274800 -3.173316 42 1 0 -3.641613 1.975402 2.345269 43 1 0 3.068411 -1.165636 3.226097 44 1 0 -3.080704 4.355175 -1.014036 45 1 0 5.090459 -0.809688 2.300139 46 1 0 3.118773 -0.260778 -1.459940 47 1 0 7.229063 -0.182787 1.282645 48 1 0 5.277260 0.366185 -2.497538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943238 3.364723 6.042939 2.975234 0.000000 6 N 2.557740 5.332898 8.664677 3.074771 4.847744 7 N 5.856307 4.484851 6.289337 2.842636 1.350046 8 N 7.009578 4.503288 5.883115 4.799257 2.183849 9 N 9.330413 12.811246 15.677447 9.461615 11.191209 10 C 3.789587 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546224 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153046 6.363437 2.801215 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207232 1.352726 3.580032 3.719242 3.281145 17 C 6.196129 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245422 9.918444 4.311114 5.653472 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588565 21 C 5.786595 3.390837 5.781630 4.212140 1.339416 22 C 1.711089 5.990286 10.101595 5.032800 5.785772 23 C 7.458876 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617691 11.062504 5.106273 6.648236 25 C 6.974711 4.991028 6.162937 4.057808 2.083522 26 C 4.695920 8.697740 12.363215 6.455189 7.737908 27 C 4.961597 8.044994 10.990559 4.849347 6.798685 28 C 6.066681 9.968524 13.455874 7.379325 8.784124 29 C 6.276375 9.402486 12.201069 6.018528 7.966131 30 C 6.750103 10.289761 13.386490 7.195553 8.890168 31 C 8.173335 11.677434 14.638261 8.422956 10.142679 32 H 2.790243 2.397229 6.054444 3.295108 4.035031 33 H 3.243322 3.870588 7.397826 2.522839 2.072603 34 H 3.182733 2.295024 6.430908 3.338766 2.055168 35 H 4.383059 4.983770 6.920718 2.503432 5.177221 36 H 4.821979 3.978226 5.432551 3.082294 5.112510 37 H 3.909373 4.680380 7.044872 3.826659 5.900493 38 H 5.133783 4.527408 6.309832 0.971590 2.521696 39 H 6.389515 4.478477 4.487106 2.327577 3.897564 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414549 42 H 5.646897 2.978780 5.845190 4.862385 2.124133 43 H 2.443596 6.793183 11.058124 6.062243 6.581113 44 H 7.928749 5.984973 6.573572 4.656923 3.121043 45 H 4.426279 8.665315 12.604262 6.936573 7.929329 46 H 4.887389 7.431163 10.068716 3.949977 6.183571 47 H 6.765479 10.820589 14.446829 8.406792 9.665290 48 H 7.096327 9.881656 12.314781 6.193440 8.313547 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587456 10.892883 12.978308 0.000000 10 C 3.201723 2.956233 4.401333 10.330051 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566757 2.419630 3.593833 10.407259 1.543436 13 C 4.633329 3.283987 4.146961 11.748504 1.526391 14 C 2.979860 5.376045 6.881347 10.007336 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501962 4.074036 4.241496 12.865155 2.558287 17 C 5.432585 3.606507 4.522706 12.103241 2.540017 18 C 1.375469 6.055672 7.805576 6.845281 4.386279 19 C 6.824035 4.961757 4.702985 14.149100 3.846347 20 C 6.767489 4.573749 4.959388 13.448203 3.829148 21 C 6.072394 2.197268 1.320271 12.451580 3.520099 22 C 2.308807 6.449267 7.896598 7.754569 4.738723 23 C 7.343765 5.146058 5.023724 14.388281 4.310675 24 C 2.447193 6.821721 8.732734 5.378979 5.498703 25 C 6.500351 1.320424 1.351861 12.040487 4.057647 26 C 3.733091 7.961536 9.779841 4.820118 6.771603 27 C 2.817654 6.710149 8.804752 4.821593 5.576592 28 C 4.863263 8.853753 10.760741 3.501610 7.872559 29 C 4.198954 7.743173 9.879615 3.502704 6.867398 30 C 5.053796 8.759804 10.810620 2.586403 7.918523 31 C 6.446536 9.909941 11.986004 1.159346 9.237313 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002757 2.713712 4.197052 9.435374 2.149534 34 H 3.964430 3.294982 3.911355 11.009311 2.193959 35 H 2.723054 5.313465 7.082255 9.197581 2.807672 36 H 4.011509 5.450432 6.766850 10.951525 2.749293 37 H 3.221724 6.383481 7.831531 10.053595 3.485251 38 H 3.781998 2.024129 4.125282 9.690087 1.926924 39 H 5.189272 3.556991 4.898072 11.383607 2.705870 40 H 7.565889 5.763473 5.182581 15.000254 4.704876 41 H 7.498183 5.183094 5.600947 13.838224 4.699006 42 H 6.375137 3.221530 2.147717 13.011107 3.913945 43 H 3.347980 7.278398 8.620440 7.726032 5.746743 44 H 7.231658 2.096506 2.143625 12.286206 4.891619 45 H 4.093630 8.313300 9.966638 5.620305 7.049277 46 H 2.434546 6.011721 8.165395 5.639197 4.812384 47 H 5.827071 9.776211 11.615179 3.481900 8.842568 48 H 4.825738 7.930072 10.131673 3.483991 7.206174 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389905 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709460 4.805667 2.431492 4.633050 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372742 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528280 6.988325 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635927 8.274186 6.575662 4.716039 27 C 5.187958 5.823445 7.003806 5.292686 4.105375 28 C 7.332084 7.776327 9.373388 7.633561 5.959290 29 C 6.545843 7.093241 8.268663 6.555631 5.487094 30 C 7.507947 7.980733 9.375640 7.629155 6.285987 31 C 8.879506 9.308855 10.672520 8.926964 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085615 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752024 3.734433 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754560 6.230481 5.511266 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778888 8.536797 6.902040 4.844269 46 H 4.531229 5.256069 6.165910 4.509319 3.695565 47 H 8.270657 8.661517 10.351787 8.615393 6.853900 48 H 7.004953 7.550346 8.521487 6.865156 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185166 6.825061 4.135127 4.807212 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881462 7.711507 1.466544 9.225502 9.080085 25 C 4.523832 4.143242 7.337629 5.119455 4.774762 26 C 9.087278 9.062017 2.503305 10.448240 10.429216 27 C 8.077992 7.488751 2.473293 9.367056 8.854542 28 C 10.277131 10.048689 3.768772 11.628327 11.426182 29 C 9.392904 8.650056 3.749521 10.663373 10.002925 30 C 10.419171 9.869260 4.258906 11.731111 11.237910 31 C 11.761247 11.082814 5.685943 13.057183 12.439409 32 H 2.761578 3.824061 4.306196 3.977802 4.789453 33 H 4.117273 4.454049 3.617672 5.440106 5.704797 34 H 2.947995 4.202086 4.637300 4.235028 5.204269 35 H 4.566876 3.786215 4.039143 5.583884 4.947045 36 H 3.394651 2.931278 5.316831 4.169761 3.784818 37 H 4.568014 4.564956 4.303040 5.521093 5.514578 38 H 3.952273 2.851351 4.887858 4.999287 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694975 7.053574 4.010636 5.209787 43 H 7.539526 8.249240 2.209788 8.884444 9.510190 44 H 5.392087 4.657555 8.076708 5.859170 5.171171 45 H 9.207918 9.452219 2.733507 10.575136 10.796883 46 H 7.318940 6.535617 2.657481 8.560213 7.886837 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732045 8.733682 4.614226 10.944503 10.048956 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878585 2.532867 9.734275 0.000000 25 C 2.085930 7.652773 5.207255 8.105112 0.000000 26 C 8.906060 3.021465 11.032091 1.398743 9.206077 27 C 8.104392 3.763968 9.682229 1.398494 7.991924 28 C 9.983145 4.400942 12.126405 2.417226 10.079477 29 C 9.272627 4.943521 10.907286 2.417659 8.979615 30 C 10.153724 5.204282 12.074612 2.792577 9.980250 31 C 11.406201 6.607972 13.338702 4.219634 11.089620 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776884 6.089427 4.642023 3.879259 34 H 2.643291 4.396709 5.189316 5.919744 4.126104 35 H 6.313294 4.840970 5.711879 4.818377 6.491326 36 H 5.974601 5.788528 4.304078 6.340353 6.423946 37 H 6.864767 4.694052 5.912771 5.331808 7.509857 38 H 3.744704 5.587411 5.047727 5.585467 3.223570 39 H 4.672186 7.181953 3.363874 7.314768 4.223449 40 H 4.584981 8.497378 2.156068 9.953546 5.815333 41 H 5.640012 9.352902 2.136455 9.738874 5.285545 42 H 1.077141 6.814438 4.892905 8.220888 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436306 44 H 3.126614 8.501058 5.733564 8.715827 1.076988 45 H 9.008623 2.724175 11.278826 2.156086 9.527883 46 H 7.515261 4.023432 8.777877 2.138731 7.299256 47 H 10.822127 5.060443 13.114496 3.397066 10.976559 48 H 9.635671 5.881501 11.055428 3.397677 9.127237 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695712 4.976503 6.799533 6.207623 7.024787 34 H 6.917450 6.425265 8.151046 7.736724 8.517267 35 H 6.166101 4.570969 7.090864 5.751025 6.917354 36 H 7.647262 6.265166 8.686717 7.492928 8.623359 37 H 6.512476 5.468158 7.586729 6.707475 7.675700 38 H 6.887039 5.273208 7.747547 6.349490 7.517206 39 H 8.693802 6.914017 9.572508 7.983107 9.260654 40 H 11.119433 10.200990 12.348087 11.524673 12.538541 41 H 11.113134 9.380822 12.035430 10.449423 11.737691 42 H 9.182982 8.602517 10.339676 9.826372 10.637067 43 H 2.913322 4.307050 4.246298 5.305727 5.284606 44 H 9.819660 8.462178 10.591204 9.341096 10.375179 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341742 3.322685 0.000000 34 H 9.886209 2.565253 1.773227 0.000000 35 H 8.152839 3.051509 4.234168 4.681991 0.000000 36 H 9.892016 2.505138 4.715655 4.516772 1.771068 37 H 8.973434 2.479927 4.891428 4.823016 1.768440 38 H 8.688001 4.021712 2.538029 3.479887 3.448041 39 H 10.405968 4.269855 4.487347 4.652021 3.446326 40 H 13.891126 4.515130 6.118418 4.702040 6.468380 41 H 12.874684 5.757676 6.553065 6.206234 5.492557 42 H 11.935958 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593348 5.157133 5.899026 44 H 11.396522 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836609 5.865839 6.895577 6.650215 46 H 4.586522 5.539875 4.524880 5.958712 3.686533 47 H 2.666467 8.938911 7.668179 8.969826 8.116808 48 H 2.667200 8.010819 6.718780 8.293292 5.949847 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046410 4.599160 2.390654 0.000000 40 H 4.994812 6.192369 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209647 6.989640 4.556369 5.338335 4.225040 43 H 6.830800 5.667521 6.562438 8.233633 9.334848 44 H 7.100687 8.264437 3.741262 4.581382 6.583570 45 H 7.981686 6.759185 7.385351 9.195620 11.159100 46 H 5.409153 4.819009 4.404702 5.906528 9.444270 47 H 9.681142 8.514749 8.760341 10.623427 13.249250 48 H 7.714037 7.088310 6.465712 7.962748 11.861766 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482555 4.154861 9.288148 0.000000 45 H 11.553777 9.165579 2.252282 10.218977 0.000000 46 H 8.366595 8.073594 4.772866 7.742052 4.281010 47 H 13.082168 11.133667 4.696170 11.496049 2.449883 48 H 10.389587 10.275633 6.323407 9.379146 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948272287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550031758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2253 86. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000621 -0.000003381 -0.000002099 2 9 0.000000380 -0.000003678 -0.000001020 3 9 0.000000244 -0.000000292 -0.000000899 4 8 -0.000000189 0.000001436 0.000000602 5 7 -0.000000689 -0.000001906 0.000003011 6 7 0.000000319 0.000000190 -0.000001404 7 7 -0.000000973 -0.000000223 0.000004028 8 7 -0.000001218 -0.000002473 0.000005117 9 7 -0.000000344 0.000005438 0.000000864 10 6 0.000000043 -0.000000345 -0.000000067 11 6 0.000000524 -0.000000702 -0.000001984 12 6 -0.000000267 -0.000001972 0.000001332 13 6 0.000000109 -0.000000340 -0.000000284 14 6 0.000000781 0.000001042 -0.000003302 15 6 0.000000476 -0.000001072 -0.000001795 16 6 0.000000227 -0.000001997 -0.000000739 17 6 -0.000000056 0.000001342 -0.000000064 18 6 0.000000320 -0.000000575 -0.000001282 19 6 0.000000291 -0.000002027 -0.000000990 20 6 0.000000005 0.000001382 -0.000000222 21 6 -0.000000839 -0.000003120 0.000003719 22 6 0.000000471 -0.000002533 -0.000001607 23 6 0.000000192 -0.000000304 -0.000000718 24 6 0.000000184 0.000000685 -0.000000831 25 6 -0.000001280 -0.000000648 0.000005342 26 6 0.000000250 0.000000026 -0.000000830 27 6 0.000000041 0.000002619 -0.000000405 28 6 0.000000082 0.000001258 -0.000000489 29 6 -0.000000050 0.000003835 0.000000110 30 6 -0.000000072 0.000003159 0.000000036 31 6 -0.000000443 0.000004369 0.000000594 32 1 0.000000689 -0.000001967 -0.000002579 33 1 -0.000000366 -0.000001704 0.000001714 34 1 -0.000000092 -0.000003388 0.000000764 35 1 0.000000603 0.000002309 -0.000002733 36 1 0.000000806 0.000001342 -0.000003447 37 1 0.000001129 0.000000751 -0.000004681 38 1 -0.000000531 0.000001475 0.000001945 39 1 -0.000000162 0.000002644 0.000000336 40 1 0.000000434 -0.000003340 -0.000001343 41 1 -0.000000069 0.000002697 -0.000000020 42 1 -0.000000618 -0.000004556 0.000003067 43 1 0.000000509 -0.000003468 -0.000001615 44 1 -0.000001581 0.000000346 0.000006386 45 1 0.000000337 -0.000001461 -0.000001198 46 1 -0.000000010 0.000003116 -0.000000358 47 1 0.000000059 0.000000703 -0.000000417 48 1 -0.000000278 0.000005308 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001937 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 0.000000022 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= 1.59D-11 DEPred=-1.91D-12 R=-8.35D+00 Trust test=-8.35D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00217 0.00309 0.00329 0.00604 Eigenvalues --- 0.00744 0.00998 0.01387 0.01508 0.01602 Eigenvalues --- 0.01802 0.01871 0.01950 0.02120 0.02125 Eigenvalues --- 0.02180 0.02188 0.02206 0.02227 0.02234 Eigenvalues --- 0.02236 0.02246 0.02256 0.02286 0.02291 Eigenvalues --- 0.02307 0.02317 0.02327 0.02337 0.02493 Eigenvalues --- 0.02519 0.02556 0.03150 0.03783 0.03991 Eigenvalues --- 0.04808 0.04931 0.05220 0.05607 0.05676 Eigenvalues --- 0.05766 0.06019 0.06208 0.06523 0.06746 Eigenvalues --- 0.07763 0.08315 0.08466 0.09271 0.12648 Eigenvalues --- 0.14948 0.15337 0.15656 0.15986 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16035 Eigenvalues --- 0.16059 0.16071 0.16138 0.16859 0.17081 Eigenvalues --- 0.18413 0.19658 0.20642 0.21988 0.22304 Eigenvalues --- 0.22846 0.22932 0.23347 0.24075 0.24196 Eigenvalues --- 0.24532 0.24744 0.24932 0.24971 0.25082 Eigenvalues --- 0.25172 0.25693 0.26023 0.27370 0.27543 Eigenvalues --- 0.29180 0.29535 0.29637 0.30977 0.32359 Eigenvalues --- 0.32746 0.33183 0.33765 0.34898 0.34971 Eigenvalues --- 0.35026 0.35113 0.35354 0.35560 0.35884 Eigenvalues --- 0.35938 0.35965 0.35997 0.36009 0.36054 Eigenvalues --- 0.36149 0.36261 0.36482 0.36510 0.36592 Eigenvalues --- 0.37159 0.41747 0.42765 0.42944 0.43503 Eigenvalues --- 0.43915 0.44899 0.45739 0.46062 0.46568 Eigenvalues --- 0.47137 0.47391 0.47822 0.48149 0.48419 Eigenvalues --- 0.48796 0.49303 0.49683 0.50507 0.52711 Eigenvalues --- 0.53669 0.53878 0.56290 0.57085 0.61359 Eigenvalues --- 0.65630 0.66117 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-9.88384918D-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= 1.28837904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004568 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 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-3.14081 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05220 -0.00000 0.00000 -0.00004 -0.00004 -3.05224 D90 0.08930 -0.00000 0.00000 -0.00004 -0.00004 0.08925 D91 0.09314 -0.00000 0.00000 -0.00005 -0.00005 0.09309 D92 -3.04856 -0.00000 0.00000 -0.00005 -0.00005 -3.04861 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.032919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741476 -1.575567 2.602849 2 9 0 -3.555527 -0.939227 1.736255 3 9 0 -6.925949 -0.954099 -1.501502 4 8 0 -0.782204 0.310158 -1.217492 5 7 0 -2.177685 1.986194 0.806254 6 7 0 1.561680 -1.046284 0.238708 7 7 0 -1.968587 2.726236 -0.303358 8 7 0 -3.789764 3.459406 0.799839 9 7 0 8.652826 0.785338 -1.743793 10 6 0 -1.501969 -0.187012 -0.117399 11 6 0 -0.865040 -1.549564 0.272172 12 6 0 -1.372012 0.812382 1.051584 13 6 0 -2.968244 -0.396563 -0.486172 14 6 0 -0.773318 -2.476898 -0.936300 15 6 0 0.490035 -1.368809 0.889342 16 6 0 -3.929121 -0.765163 0.447847 17 6 0 -3.408105 -0.224592 -1.795766 18 6 0 2.654001 -0.937590 1.067523 19 6 0 -5.261120 -0.958834 0.142336 20 6 0 -4.735907 -0.409032 -2.155713 21 6 0 -3.272600 2.426747 1.439583 22 6 0 2.394065 -1.187697 2.387597 23 6 0 -5.639502 -0.773211 -1.175275 24 6 0 3.949917 -0.572970 0.485796 25 6 0 -2.960324 3.596862 -0.258775 26 6 0 5.119908 -0.547935 1.251939 27 6 0 4.023286 -0.240718 -0.870674 28 6 0 6.329640 -0.198251 0.684506 29 6 0 5.228555 0.109682 -1.449183 30 6 0 6.390559 0.133342 -0.673032 31 6 0 7.638654 0.493243 -1.263980 32 1 0 -1.521591 -1.989183 1.023952 33 1 0 -0.327908 1.109800 1.131745 34 1 0 -1.694892 0.379515 1.993357 35 1 0 -0.095315 -2.053721 -1.672949 36 1 0 -1.753098 -2.610033 -1.391965 37 1 0 -0.396264 -3.451806 -0.632676 38 1 0 -1.016352 1.248838 -1.307168 39 1 0 -2.679264 0.054745 -2.541706 40 1 0 -5.972492 -1.239978 0.903156 41 1 0 -5.070480 -0.274761 -3.173324 42 1 0 -3.641666 1.975363 2.345274 43 1 0 3.068414 -1.165596 3.226096 44 1 0 -3.080729 4.355189 -1.013989 45 1 0 5.090448 -0.809567 2.300161 46 1 0 3.118805 -0.260894 -1.459976 47 1 0 7.229058 -0.182703 1.282659 48 1 0 5.277299 0.366033 -2.497581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524662 4.239918 6.278902 0.000000 5 N 4.943216 3.364735 6.042935 2.975232 0.000000 6 N 2.557740 5.332908 8.664679 3.074775 4.847770 7 N 5.856278 4.484866 6.289344 2.842636 1.350046 8 N 7.009560 4.503301 5.883099 4.799250 2.183849 9 N 9.330414 12.811273 15.677454 9.461637 11.191280 10 C 3.789574 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123263 6.343116 2.384225 3.809181 12 C 3.546203 2.881778 6.362775 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953805 4.153031 6.363430 2.801219 4.992787 15 C 1.744155 4.155523 7.802880 2.979307 4.287152 16 C 5.207232 1.352726 3.580033 3.719242 3.281150 17 C 6.196125 3.606606 3.604718 2.741481 3.629327 18 C 2.534165 6.245434 9.918447 4.311110 5.653491 19 C 6.516566 2.334526 2.339633 4.849759 4.315269 20 C 7.348907 4.101441 2.349760 4.126652 4.588557 21 C 5.786580 3.390848 5.781614 4.212134 1.339416 22 C 1.711089 5.990294 10.101600 5.032785 5.785769 23 C 7.458879 3.584344 1.339436 4.976828 4.850252 24 C 3.972557 7.617708 11.062507 5.106278 6.648271 25 C 6.974685 4.991044 6.162937 4.057804 2.083522 26 C 4.695919 8.697749 12.363215 6.455180 7.737913 27 C 4.961599 8.045023 10.990569 4.849380 6.798769 28 C 6.066681 9.968538 13.455875 7.379323 8.784145 29 C 6.276377 9.402517 12.201079 6.018563 7.966221 30 C 6.750104 10.289785 13.386495 7.195570 8.890227 31 C 8.173336 11.677460 14.638268 8.422977 10.142745 32 H 2.790245 2.397223 6.054453 3.295108 4.035031 33 H 3.243289 3.870590 7.397824 2.522841 2.072603 34 H 3.182721 2.295026 6.430903 3.338766 2.055169 35 H 4.383069 4.983757 6.920702 2.503434 5.177221 36 H 4.821987 3.978204 5.432541 3.082304 5.112509 37 H 3.909392 4.680366 7.044869 3.826661 5.900493 38 H 5.133756 4.527412 6.309836 0.971590 2.521693 39 H 6.389508 4.478478 4.487105 2.327577 3.897552 40 H 6.933898 2.574146 2.602535 5.817144 4.981781 41 H 8.296692 5.180788 2.588291 4.749392 5.414538 42 H 5.646891 2.978785 5.845164 4.862379 2.124133 43 H 2.443595 6.793192 11.058129 6.062226 6.581107 44 H 7.928721 5.984991 6.573577 4.656919 3.121043 45 H 4.426278 8.665315 12.604259 6.936549 7.929300 46 H 4.887393 7.431200 10.068731 3.950034 6.183689 47 H 6.765478 10.820598 14.446827 8.406782 9.665292 48 H 7.096328 9.881694 12.314794 6.193490 8.313664 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018123 2.251947 0.000000 9 N 7.587457 10.892950 12.978395 0.000000 10 C 3.201734 2.956236 4.401329 10.330076 0.000000 11 C 2.478584 4.453260 5.824279 10.005281 1.553703 12 C 3.566785 2.419630 3.593833 10.407317 1.543436 13 C 4.633336 3.283993 4.146953 11.748522 1.526391 14 C 2.979851 5.376048 6.881339 10.007318 2.538722 15 C 1.294515 4.923083 6.452623 8.843353 2.525520 16 C 5.501969 4.074049 4.241498 12.865175 2.558287 17 C 5.432589 3.606506 4.522684 12.103252 2.540017 18 C 1.375469 6.055680 7.805596 6.845281 4.386284 19 C 6.824040 4.961769 4.702983 14.149116 3.846347 20 C 6.767491 4.573749 4.959364 13.448210 3.829148 21 C 6.072422 2.197268 1.320271 12.451662 3.520095 22 C 2.308807 6.449252 7.896599 7.754569 4.738718 23 C 7.343768 5.146065 5.023709 14.388291 4.310674 24 C 2.447194 6.821746 8.732774 5.378979 5.498715 25 C 6.500370 1.320424 1.351861 12.040565 4.057646 26 C 3.733093 7.961527 9.779848 4.820117 6.771603 27 C 2.817654 6.710232 8.804845 4.821593 5.576626 28 C 4.863265 8.853761 10.760766 3.501610 7.872565 29 C 4.198954 7.743264 9.879718 3.502704 6.867433 30 C 5.053797 8.759856 10.810690 2.586403 7.918544 31 C 6.446537 9.910002 11.986084 1.159346 9.237337 32 H 3.318468 4.919018 5.906095 10.903080 2.133281 33 H 3.002790 2.713709 4.197053 9.435442 2.149534 34 H 3.964461 3.294982 3.911356 11.009371 2.193960 35 H 2.723048 5.313466 7.082246 9.197567 2.807671 36 H 4.011503 5.450438 6.766839 10.951510 2.749294 37 H 3.221706 6.383483 7.831526 10.053556 3.485251 38 H 3.782005 2.024127 4.125276 9.690122 1.926925 39 H 5.189275 3.556983 4.898046 11.383615 2.705871 40 H 7.565894 5.763488 5.182586 15.000272 4.704875 41 H 7.498183 5.183091 5.600917 13.838226 4.699006 42 H 6.375168 3.221530 2.147717 13.011193 3.913940 43 H 3.347980 7.278378 8.620439 7.726033 5.746737 44 H 7.231674 2.096506 2.143625 12.286283 4.891619 45 H 4.093633 8.313254 9.966607 5.620304 7.049265 46 H 2.434545 6.011844 8.165520 5.639196 4.812435 47 H 5.827073 9.776198 11.615184 3.481900 8.842567 48 H 4.825737 7.930198 10.131809 3.483992 7.206219 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057468 0.000000 15 C 1.499933 2.872479 3.846687 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847726 4.481992 17 C 3.535406 3.650806 1.392152 3.571227 4.869757 18 C 3.659337 4.389925 5.858013 4.258085 2.213695 19 C 4.437492 4.369106 2.443041 4.858841 5.813938 20 C 4.709464 4.805662 2.431492 4.633049 6.124051 21 C 4.792729 2.523679 3.431071 5.994745 5.372749 22 C 3.902273 4.468622 6.135047 4.768925 2.429588 23 C 5.049091 5.067985 2.784303 5.161338 6.495276 24 C 4.917640 5.528313 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999902 6.490963 6.154757 26 C 6.146772 6.635935 8.274186 6.575668 4.716040 27 C 5.187958 5.823516 7.003830 5.292657 4.105376 28 C 7.332086 7.776347 9.373392 7.633561 5.959291 29 C 6.545843 7.093315 8.268688 6.555603 5.487095 30 C 7.507949 7.980783 9.375655 7.629141 6.285988 31 C 8.879507 9.308910 10.672537 8.926947 7.694595 32 H 1.090641 2.805691 2.628635 2.154151 2.109414 33 H 2.845978 1.088594 3.443567 4.164084 2.621314 34 H 2.715230 1.085616 2.893404 4.194196 3.008220 35 H 2.151777 4.155428 3.522547 1.086930 2.716077 36 H 2.163931 4.222450 2.682628 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727809 38 H 3.216872 2.425015 2.681653 3.752028 3.734425 39 H 3.712563 3.898031 2.124242 3.552347 4.882935 40 H 5.155585 5.039705 3.415712 5.651989 6.463826 41 H 5.584111 5.719300 3.413945 5.321587 6.972914 42 H 4.942926 2.859631 3.754546 6.230472 5.511277 43 H 4.934081 5.325250 7.128365 5.814117 3.485650 44 H 6.436582 4.442722 4.782299 7.211628 7.009791 45 H 6.334680 6.778869 8.536788 6.902060 4.844271 46 H 4.531229 5.256167 6.165945 4.509272 3.695566 47 H 8.270659 8.661524 10.351786 8.615400 6.853902 48 H 7.004953 7.550439 8.521519 6.865115 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614471 6.742100 0.000000 19 C 1.380241 2.780110 7.969038 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406296 4.185146 6.825086 4.135120 4.807189 22 C 6.627507 7.217567 1.368473 7.980941 8.490258 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881473 7.711510 1.466544 9.225511 9.080087 25 C 4.523842 4.143231 7.337641 5.119465 4.774752 26 C 9.087282 9.062012 2.503306 10.448244 10.429213 27 C 8.078015 7.488767 2.473293 9.367074 8.854553 28 C 10.277139 10.048688 3.768772 11.628334 11.426180 29 C 9.392929 8.650073 3.749522 10.663393 10.002937 30 C 10.419188 9.869268 4.258907 11.731124 11.237915 31 C 11.761266 11.082824 5.685944 13.057198 12.439415 32 H 2.761580 3.824072 4.306196 3.977806 4.789464 33 H 4.117273 4.454047 3.617694 5.440106 5.704794 34 H 2.947994 4.202082 4.637327 4.235025 5.204263 35 H 4.566862 3.786208 4.039142 5.583867 4.947035 36 H 3.394633 2.931285 5.316829 4.169743 3.784820 37 H 4.568004 4.564961 4.303031 5.521085 5.514582 38 H 3.952278 2.851352 4.887854 4.999293 4.159766 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633356 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345645 4.694951 7.053607 4.010621 5.209759 43 H 7.539531 8.249236 2.209788 8.884451 9.510188 44 H 5.392099 4.657547 8.076715 5.859183 5.171165 45 H 9.207914 9.452207 2.733508 10.575134 10.796874 46 H 7.318972 6.535643 2.657482 8.560238 7.886856 47 H 11.204514 11.073738 4.641905 12.566115 12.451265 48 H 9.732077 8.733706 4.614226 10.944528 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787786 0.000000 23 C 4.762293 8.797957 0.000000 24 C 7.878628 2.532867 9.734280 0.000000 25 C 2.085930 7.652763 5.207255 8.105142 0.000000 26 C 8.906074 3.021463 11.032091 1.398743 9.206072 27 C 8.104482 3.763970 9.682242 1.398494 7.992012 28 C 9.983175 4.400941 12.126406 2.417226 10.079489 29 C 9.272724 4.943523 10.907300 2.417659 8.979713 30 C 10.153792 5.204283 12.074620 2.792578 9.980310 31 C 11.406278 6.607973 13.338711 4.219634 11.089691 32 H 4.768567 4.223064 4.824145 5.677383 5.909251 33 H 3.240421 3.776876 6.089425 4.642063 3.879258 34 H 2.643292 4.396720 5.189311 5.919783 4.126105 35 H 6.313287 4.840976 5.711864 4.818372 6.491322 36 H 5.974589 5.788531 4.304069 6.340347 6.423945 37 H 6.864762 4.694057 5.912768 5.331788 7.509856 38 H 3.744698 5.587391 5.047732 5.585475 3.223565 39 H 4.672163 7.181947 3.363874 7.314769 4.223430 40 H 4.584980 8.497386 2.156068 9.953557 5.815348 41 H 5.639985 9.352900 2.136455 9.738873 5.285530 42 H 1.077141 6.814454 4.892880 8.220936 3.142381 43 H 7.503668 1.076251 9.764929 2.938962 8.436292 44 H 3.126614 8.501043 5.733569 8.715852 1.076988 45 H 9.008602 2.724172 11.278821 2.156087 9.527839 46 H 7.515379 4.023436 8.777897 2.138731 7.299382 47 H 10.822138 5.060441 13.114494 3.397067 10.976549 48 H 9.635797 5.881503 11.055447 3.397677 9.127373 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114933 8.060056 7.489066 8.365822 33 H 5.695721 4.976593 6.799556 6.207714 7.024847 34 H 6.917468 6.425335 8.151075 7.736796 8.517320 35 H 6.166110 4.570941 7.090868 5.750998 6.917343 36 H 7.647267 6.265143 8.686719 7.492904 8.623347 37 H 6.512480 5.468103 7.586723 6.707419 7.675668 38 H 6.887025 5.273259 7.747544 6.349544 7.517233 39 H 8.693794 6.914031 9.572503 7.983122 9.260659 40 H 11.119439 10.201009 12.348095 11.524693 12.538556 41 H 11.113127 9.380829 12.035425 10.449430 11.737692 42 H 9.183006 8.602606 10.339714 9.826469 10.637140 43 H 2.913319 4.307053 4.246296 5.305731 5.284608 44 H 9.819648 8.462265 10.591210 9.341195 10.375236 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341808 3.322679 0.000000 34 H 9.886267 2.565250 1.773228 0.000000 35 H 8.152825 3.051509 4.234178 4.681995 0.000000 36 H 9.892003 2.505136 4.715659 4.516768 1.771068 37 H 8.973398 2.479928 4.891431 4.823018 1.768440 38 H 8.688034 4.021712 2.538027 3.479885 3.448043 39 H 10.405975 4.269867 4.487344 4.652016 3.446326 40 H 13.891143 4.515132 6.118418 4.702037 6.468362 41 H 12.874685 5.757689 6.553061 6.206228 5.492549 42 H 11.936039 4.685962 3.633572 2.541753 6.704941 43 H 6.618129 5.157120 4.593336 5.157141 5.899033 44 H 11.396591 6.843622 4.765998 5.174036 7.100778 45 H 4.570971 6.836613 5.865812 6.895570 6.650238 46 H 4.586521 5.539871 4.525003 5.958801 3.686483 47 H 2.666467 8.938913 7.668186 8.969842 8.116819 48 H 2.667200 8.010814 6.718894 8.293379 5.949807 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929488 4.789103 0.000000 39 H 3.046429 4.599172 2.390653 0.000000 40 H 4.994789 6.192357 5.970181 4.938495 0.000000 41 H 4.430774 6.196516 4.715914 2.495081 4.285203 42 H 6.209630 6.989634 4.556363 5.338311 4.225029 43 H 6.830803 5.667528 6.562415 8.233625 9.334858 44 H 7.100689 8.264437 3.741259 4.581365 6.583588 45 H 7.981705 6.759214 7.385314 9.195605 11.159101 46 H 5.409115 4.818927 4.404789 5.906554 9.444294 47 H 9.681150 8.514756 8.760325 10.623417 13.249255 48 H 7.714002 7.088235 6.465792 7.962772 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128580 0.000000 43 H 10.391716 7.461008 0.000000 44 H 5.482542 4.154860 9.288129 0.000000 45 H 11.553767 9.165571 2.252273 10.218925 0.000000 46 H 8.366609 8.073707 4.772871 7.742179 4.281011 47 H 13.082159 11.133689 4.696166 11.496032 2.449881 48 H 10.389599 10.275754 6.323411 9.379287 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939059769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540819202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000576 -0.000003445 -0.000002114 2 9 0.000000322 -0.000003676 -0.000001031 3 9 0.000000358 -0.000000283 -0.000000837 4 8 -0.000000154 0.000001387 0.000000658 5 7 -0.000000608 -0.000001897 0.000002893 6 7 0.000000341 0.000000233 -0.000001406 7 7 -0.000000951 -0.000000305 0.000004036 8 7 -0.000001080 -0.000002352 0.000005244 9 7 -0.000000361 0.000005425 0.000000862 10 6 0.000000138 -0.000000297 -0.000000185 11 6 0.000000491 -0.000000636 -0.000001989 12 6 -0.000000269 -0.000001801 0.000001407 13 6 0.000000041 -0.000000323 -0.000000264 14 6 0.000000791 0.000000976 -0.000003328 15 6 0.000000515 -0.000001086 -0.000001766 16 6 0.000000147 -0.000002031 -0.000000693 17 6 -0.000000076 0.000001299 -0.000000080 18 6 0.000000212 -0.000000647 -0.000001326 19 6 0.000000466 -0.000001995 -0.000000886 20 6 0.000000043 0.000001365 -0.000000177 21 6 -0.000000920 -0.000003118 0.000003766 22 6 0.000000539 -0.000002496 -0.000001583 23 6 -0.000000021 -0.000000298 -0.000000933 24 6 0.000000285 0.000000697 -0.000000798 25 6 -0.000001417 -0.000000766 0.000005314 26 6 0.000000187 -0.000000008 -0.000000824 27 6 0.000000005 0.000002641 -0.000000452 28 6 0.000000056 0.000001199 -0.000000374 29 6 -0.000000188 0.000003841 0.000000117 30 6 -0.000000063 0.000003145 0.000000017 31 6 -0.000000291 0.000004454 0.000000553 32 1 0.000000639 -0.000001965 -0.000002563 33 1 -0.000000397 -0.000001696 0.000001734 34 1 -0.000000051 -0.000003428 0.000000691 35 1 0.000000621 0.000002335 -0.000002735 36 1 0.000000826 0.000001358 -0.000003422 37 1 0.000001132 0.000000758 -0.000004683 38 1 -0.000000547 0.000001453 0.000001937 39 1 -0.000000152 0.000002627 0.000000367 40 1 0.000000395 -0.000003331 -0.000001350 41 1 -0.000000079 0.000002685 -0.000000022 42 1 -0.000000618 -0.000004579 0.000003037 43 1 0.000000522 -0.000003451 -0.000001640 44 1 -0.000001560 0.000000349 0.000006369 45 1 0.000000325 -0.000001487 -0.000001225 46 1 -0.000000006 0.000003133 -0.000000322 47 1 0.000000100 0.000000693 -0.000000432 48 1 -0.000000261 0.000005340 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000041 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= -3.14D-11 DEPred=-1.03D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00254 0.00301 0.00351 0.00616 Eigenvalues --- 0.00734 0.00999 0.01377 0.01512 0.01601 Eigenvalues --- 0.01795 0.01873 0.01954 0.02120 0.02127 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02234 Eigenvalues --- 0.02238 0.02245 0.02256 0.02287 0.02291 Eigenvalues --- 0.02308 0.02317 0.02327 0.02338 0.02493 Eigenvalues --- 0.02518 0.02556 0.03136 0.03782 0.03985 Eigenvalues --- 0.04821 0.04930 0.05213 0.05608 0.05675 Eigenvalues --- 0.05766 0.06016 0.06170 0.06420 0.06628 Eigenvalues --- 0.07772 0.08330 0.08513 0.09256 0.12588 Eigenvalues --- 0.14908 0.15335 0.15646 0.15983 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16034 Eigenvalues --- 0.16055 0.16066 0.16137 0.16838 0.17083 Eigenvalues --- 0.18399 0.19570 0.20650 0.21996 0.22283 Eigenvalues --- 0.22853 0.22880 0.23338 0.24040 0.24190 Eigenvalues --- 0.24514 0.24749 0.24927 0.24976 0.25079 Eigenvalues --- 0.25211 0.25690 0.26032 0.27336 0.27516 Eigenvalues --- 0.29129 0.29509 0.29609 0.30787 0.32355 Eigenvalues --- 0.32667 0.33169 0.33751 0.34902 0.34971 Eigenvalues --- 0.35025 0.35110 0.35359 0.35561 0.35881 Eigenvalues --- 0.35938 0.35968 0.35999 0.36008 0.36050 Eigenvalues --- 0.36149 0.36267 0.36481 0.36510 0.36585 Eigenvalues --- 0.37126 0.41739 0.42773 0.42943 0.43514 Eigenvalues --- 0.43907 0.44796 0.45681 0.46062 0.46524 Eigenvalues --- 0.47148 0.47383 0.47805 0.48151 0.48416 Eigenvalues --- 0.48764 0.49259 0.49605 0.50547 0.52657 Eigenvalues --- 0.53658 0.53863 0.56281 0.57083 0.61141 Eigenvalues --- 0.65685 0.66126 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.74220032D-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= 1.36381860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005979 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86563 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 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0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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-1.01363 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96712 0.00000 0.00000 0.00001 0.00001 1.96712 D14 -2.24149 0.00000 0.00000 0.00001 0.00001 -2.24149 D15 -0.17318 0.00000 0.00000 0.00001 0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01522 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 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1.26326 D48 -3.03715 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10527 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95370 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93405 0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20837 0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12747 0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03908 -0.00000 0.00000 0.00000 0.00000 -1.03908 D58 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 0.00000 0.00000 1.05009 D60 -3.11159 0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02243 D63 1.84892 0.00000 0.00000 0.00003 0.00003 1.84895 D64 -1.28496 0.00000 0.00000 0.00003 0.00003 -1.28493 D65 -2.27322 0.00000 0.00000 0.00003 0.00003 -2.27319 D66 0.87609 0.00000 0.00000 0.00003 0.00003 0.87612 D67 -0.18249 0.00000 0.00000 0.00003 0.00003 -0.18246 D68 2.96681 0.00000 0.00000 0.00003 0.00003 2.96684 D69 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05224 0.00000 0.00000 0.00006 0.00006 -3.05218 D90 0.08925 0.00000 0.00000 0.00006 0.00006 0.08931 D91 0.09309 0.00000 0.00000 0.00007 0.00007 0.09315 D92 -3.04861 0.00000 0.00000 0.00007 0.00007 -3.04854 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.548650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575618 2.602848 2 9 0 -3.555519 -0.939175 1.736272 3 9 0 -6.925961 -0.954084 -1.501465 4 8 0 -0.782202 0.310116 -1.217519 5 7 0 -2.177648 1.986197 0.806217 6 7 0 1.561670 -1.046295 0.238714 7 7 0 -1.968559 2.726220 -0.303410 8 7 0 -3.789708 3.459430 0.799805 9 7 0 8.652792 0.785436 -1.743766 10 6 0 -1.501964 -0.187029 -0.117412 11 6 0 -0.865048 -1.549583 0.272175 12 6 0 -1.371985 0.812381 1.051554 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773333 -2.476931 -0.936286 15 6 0 0.490028 -1.368833 0.889346 16 6 0 -3.929120 -0.765136 0.447862 17 6 0 -3.408110 -0.224627 -1.795767 18 6 0 2.653993 -0.937612 1.067528 19 6 0 -5.261123 -0.958799 0.142363 20 6 0 -4.735916 -0.409061 -2.155702 21 6 0 -3.272549 2.426774 1.439556 22 6 0 2.394060 -1.187741 2.387600 23 6 0 -5.639510 -0.773204 -1.175250 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960285 3.596857 -0.258825 26 6 0 5.119910 -0.548014 1.251929 27 6 0 4.023254 -0.240621 -0.870642 28 6 0 6.329637 -0.198305 0.684500 29 6 0 5.228518 0.109805 -1.449145 30 6 0 6.390535 0.133391 -0.673013 31 6 0 7.638626 0.493318 -1.263957 32 1 0 -1.521605 -1.989187 1.023960 33 1 0 -0.327876 1.109789 1.131697 34 1 0 -1.694857 0.379531 1.993338 35 1 0 -0.095324 -2.053769 -1.672938 36 1 0 -1.753113 -2.610063 -1.391952 37 1 0 -0.396289 -3.451840 -0.632650 38 1 0 -1.016343 1.248797 -1.307209 39 1 0 -2.679270 0.054683 -2.541717 40 1 0 -5.972494 -1.239916 0.903195 41 1 0 -5.070494 -0.274811 -3.173314 42 1 0 -3.641606 1.975407 2.345260 43 1 0 3.068411 -1.165644 3.226098 44 1 0 -3.080693 4.355173 -1.014049 45 1 0 5.090464 -0.809730 2.300131 46 1 0 3.118761 -0.260739 -1.459928 47 1 0 7.229066 -0.182817 1.282638 48 1 0 5.277246 0.366235 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943245 3.364719 6.042940 2.975235 0.000000 6 N 2.557740 5.332896 8.664675 3.074769 4.847738 7 N 5.856314 4.484848 6.289341 2.842638 1.350046 8 N 7.009584 4.503281 5.883114 4.799257 2.183849 9 N 9.330413 12.811238 15.677442 9.461605 11.191187 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123270 6.343113 2.384226 3.809180 12 C 3.546230 2.881772 6.362779 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823630 14 C 3.953792 4.153050 6.363436 2.801215 4.992787 15 C 1.744155 4.155519 7.802876 2.979315 4.287147 16 C 5.207233 1.352726 3.580032 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629338 18 C 2.534165 6.245419 9.918443 4.311114 5.653467 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588568 21 C 5.786601 3.390830 5.781629 4.212139 1.339416 22 C 1.711089 5.990284 10.101594 5.032802 5.785772 23 C 7.458876 3.584344 1.339436 4.976827 4.850257 24 C 3.972556 7.617687 11.062501 5.106270 6.648226 25 C 6.974717 4.991023 6.162938 4.057808 2.083522 26 C 4.695920 8.697739 12.363214 6.455191 7.737909 27 C 4.961596 8.044985 10.990554 4.849334 6.798658 28 C 6.066682 9.968521 13.455873 7.379324 8.784119 29 C 6.276375 9.402476 12.201063 6.018516 7.966103 30 C 6.750103 10.289755 13.386486 7.195546 8.890151 31 C 8.173335 11.677427 14.638257 8.422948 10.142659 32 H 2.790241 2.397232 6.054442 3.295108 4.035031 33 H 3.243331 3.870587 7.397827 2.522837 2.072603 34 H 3.182736 2.295024 6.430912 3.338766 2.055169 35 H 4.383058 4.983772 6.920716 2.503430 5.177219 36 H 4.821977 3.978230 5.432551 3.082295 5.112511 37 H 3.909368 4.680386 7.044873 3.826658 5.900493 38 H 5.133788 4.527407 6.309833 0.971590 2.521697 39 H 6.389516 4.478477 4.487106 2.327577 3.897568 40 H 6.933892 2.574146 2.602535 5.817143 4.981773 41 H 8.296692 5.180788 2.588291 4.749391 5.414553 42 H 5.646902 2.978770 5.845186 4.862384 2.124133 43 H 2.443596 6.793182 11.058122 6.062245 6.581114 44 H 7.928756 5.984969 6.573574 4.656924 3.121043 45 H 4.426280 8.665318 12.604263 6.936579 7.929341 46 H 4.887388 7.431150 10.068709 3.949956 6.183534 47 H 6.765480 10.820588 14.446828 8.406794 9.665292 48 H 7.096326 9.881643 12.314773 6.193422 8.313509 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892859 12.978282 0.000000 10 C 3.201720 2.956235 4.401332 10.330042 0.000000 11 C 2.478584 4.453260 5.824280 10.005279 1.553703 12 C 3.566751 2.419630 3.593833 10.407242 1.543436 13 C 4.633327 3.283989 4.146960 11.748496 1.526391 14 C 2.979863 5.376046 6.881345 10.007342 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501960 4.074037 4.241492 12.865147 2.558287 17 C 5.432584 3.606513 4.522708 12.103235 2.540016 18 C 1.375468 6.055668 7.805571 6.845280 4.386277 19 C 6.824034 4.961758 4.702981 14.149094 3.846347 20 C 6.767487 4.573754 4.959390 13.448197 3.829148 21 C 6.072388 2.197268 1.320271 12.451557 3.520098 22 C 2.308807 6.449268 7.896599 7.754569 4.738724 23 C 7.343764 5.146062 5.023723 14.388275 4.310674 24 C 2.447193 6.821711 8.732724 5.378979 5.498699 25 C 6.500345 1.320424 1.351861 12.040461 4.057647 26 C 3.733090 7.961537 9.779842 4.820118 6.771603 27 C 2.817655 6.710121 8.804723 4.821593 5.576581 28 C 4.863262 8.853748 10.760737 3.501610 7.872557 29 C 4.198954 7.743142 9.879583 3.502703 6.867387 30 C 5.053795 8.759785 10.810601 2.586403 7.918516 31 C 6.446536 9.909919 11.985981 1.159346 9.237305 32 H 3.318469 4.919018 5.906095 10.903082 2.133281 33 H 3.002748 2.713710 4.197052 9.435354 2.149533 34 H 3.964423 3.294983 3.911355 11.009293 2.193960 35 H 2.723058 5.313464 7.082252 9.197589 2.807670 36 H 4.011512 5.450435 6.766850 10.951532 2.749294 37 H 3.221727 6.383483 7.831531 10.053604 3.485251 38 H 3.781994 2.024131 4.125283 9.690071 1.926925 39 H 5.189270 3.556999 4.898076 11.383601 2.705870 40 H 7.565887 5.763473 5.182576 15.000248 4.704875 41 H 7.498181 5.183101 5.600950 13.838219 4.699006 42 H 6.375131 3.221530 2.147717 13.011087 3.913943 43 H 3.347980 7.278399 8.620441 7.726032 5.746744 44 H 7.231653 2.096506 2.143625 12.286178 4.891620 45 H 4.093628 8.313313 9.966653 5.620305 7.049282 46 H 2.434547 6.011679 8.165354 5.639197 4.812368 47 H 5.827070 9.776213 11.615183 3.481900 8.842569 48 H 4.825738 7.930029 10.131629 3.483991 7.206159 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847740 4.481989 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389900 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858855 5.813935 20 C 4.709458 4.805668 2.431492 4.633047 6.124048 21 C 4.792729 2.523679 3.431078 5.994750 5.372740 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049088 5.067989 2.784303 5.161344 6.495272 24 C 4.917639 5.528271 6.988321 5.287379 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635926 8.274186 6.575661 4.716038 27 C 5.187958 5.823422 7.003798 5.292696 4.105375 28 C 7.332083 7.776322 9.373386 7.633561 5.959289 29 C 6.545843 7.093218 8.268654 6.555642 5.487094 30 C 7.507947 7.980719 9.375634 7.629161 6.285987 31 C 8.879505 9.308839 10.672513 8.926970 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621310 34 H 2.715228 1.085616 2.893408 4.194195 3.008204 35 H 2.151777 4.155422 3.522555 1.086930 2.716076 36 H 2.163931 4.222452 2.682635 1.088727 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752024 3.734433 39 H 3.712555 3.898038 2.124242 3.552334 4.882933 40 H 5.155588 5.039704 3.415712 5.652006 6.463822 41 H 5.584104 5.719307 3.413945 5.321581 6.972911 42 H 4.942925 2.859630 3.754556 6.230478 5.511263 43 H 4.934082 5.325254 7.128367 5.814112 3.485650 44 H 6.436583 4.442722 4.782297 7.211630 7.009793 45 H 6.334675 6.778896 8.536800 6.902034 4.844268 46 H 4.531229 5.256037 6.165897 4.509335 3.695565 47 H 8.270656 8.661517 10.351787 8.615391 6.853900 48 H 7.004953 7.550316 8.521474 6.865170 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742099 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185167 6.825056 4.135122 4.807211 22 C 6.627502 7.217570 1.368473 7.980935 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711504 1.466544 9.225499 9.080083 25 C 4.523830 4.143245 7.337625 5.119454 4.774765 26 C 9.087277 9.062017 2.503305 10.448240 10.429216 27 C 8.077984 7.488744 2.473292 9.367049 8.854536 28 C 10.277129 10.048688 3.768772 11.628326 11.426181 29 C 9.392896 8.650048 3.749521 10.663366 10.002919 30 C 10.419165 9.869256 4.258906 11.731106 11.237906 31 C 11.761240 11.082808 5.685943 13.057177 12.439404 32 H 2.761579 3.824059 4.306196 3.977801 4.789451 33 H 4.117272 4.454049 3.617666 5.440106 5.704797 34 H 2.947997 4.202089 4.637292 4.235030 5.204272 35 H 4.566876 3.786211 4.039146 5.583883 4.947041 36 H 3.394654 2.931277 5.316833 4.169763 3.784816 37 H 4.568017 4.564954 4.303042 5.521096 5.514576 38 H 3.952274 2.851353 4.887855 4.999288 4.159766 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345648 4.694973 7.053569 4.010630 5.209785 43 H 7.539525 8.249240 2.209788 8.884443 9.510189 44 H 5.392085 4.657559 8.076704 5.859169 5.171176 45 H 9.207920 9.452221 2.733506 10.575138 10.796885 46 H 7.318928 6.535606 2.657481 8.560203 7.886828 47 H 11.204510 11.073745 4.641905 12.566112 12.451271 48 H 9.732034 8.733670 4.614226 10.944494 10.048947 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762308 8.797953 0.000000 24 C 7.878575 2.532867 9.734273 0.000000 25 C 2.085930 7.652774 5.207256 8.105102 0.000000 26 C 8.906061 3.021466 11.032091 1.398743 9.206079 27 C 8.104366 3.763967 9.682223 1.398494 7.991895 28 C 9.983141 4.400942 12.126403 2.417226 10.079473 29 C 9.272598 4.943520 10.907280 2.417658 8.979582 30 C 10.153706 5.204282 12.074607 2.792577 9.980231 31 C 11.406181 6.607972 13.338697 4.219634 11.089597 32 H 4.768567 4.223063 4.824135 5.677384 5.909249 33 H 3.240420 3.776886 6.089427 4.642011 3.879258 34 H 2.643291 4.396706 5.189319 5.919733 4.126104 35 H 6.313291 4.840971 5.711877 4.818382 6.491324 36 H 5.974600 5.788528 4.304078 6.340356 6.423947 37 H 6.864766 4.694050 5.912772 5.331812 7.509857 38 H 3.744704 5.587412 5.047729 5.585460 3.223571 39 H 4.672188 7.181954 3.363874 7.314766 4.223455 40 H 4.584976 8.497376 2.156068 9.953543 5.815330 41 H 5.640013 9.352902 2.136454 9.738873 5.285550 42 H 1.077141 6.814437 4.892900 8.220878 3.142381 43 H 7.503663 1.076251 9.764925 2.938961 8.436308 44 H 3.126614 8.501060 5.733566 8.715818 1.076988 45 H 9.008636 2.724177 11.278828 2.156086 9.527898 46 H 7.515223 4.023431 8.777869 2.138730 7.299213 47 H 10.822130 5.060444 13.114496 3.397066 10.976562 48 H 9.635633 5.881500 11.055419 3.397676 9.127191 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695712 4.976475 6.799527 6.207595 7.024769 34 H 6.917447 6.425244 8.151039 7.736702 8.517252 35 H 6.166102 4.570981 7.090866 5.751037 6.917361 36 H 7.647261 6.265176 8.686718 7.492938 8.623365 37 H 6.512472 5.468174 7.586728 6.707491 7.675708 38 H 6.887040 5.273187 7.747544 6.349468 7.517193 39 H 8.693803 6.914010 9.572507 7.983099 9.260649 40 H 11.119432 10.200983 12.348085 11.524666 12.538536 41 H 11.113134 9.380816 12.035429 10.449418 11.737688 42 H 9.182983 8.602493 10.339672 9.826346 10.637051 43 H 2.913324 4.307048 4.246299 5.305726 5.284607 44 H 9.819663 8.462148 10.591201 9.341062 10.375159 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341723 3.322686 0.000000 34 H 9.886193 2.565255 1.773228 0.000000 35 H 8.152846 3.051508 4.234165 4.681990 0.000000 36 H 9.892023 2.505137 4.715655 4.516774 1.771068 37 H 8.973443 2.479929 4.891427 4.823017 1.768440 38 H 8.687986 4.021712 2.538026 3.479886 3.448039 39 H 10.405962 4.269853 4.487347 4.652023 3.446320 40 H 13.891120 4.515130 6.118418 4.702042 6.468380 41 H 12.874680 5.757673 6.553065 6.206237 5.492552 42 H 11.935940 4.685962 3.633570 2.541752 6.704945 43 H 6.618128 5.157119 4.593351 5.157129 5.899028 44 H 11.396498 6.843620 4.765999 5.174036 7.100781 45 H 4.570972 6.836607 5.865850 6.895582 6.650211 46 H 4.586522 5.539876 4.524840 5.958684 3.686553 47 H 2.666466 8.938911 7.668180 8.969823 8.116808 48 H 2.667199 8.010820 6.718744 8.293265 5.949863 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789100 0.000000 39 H 3.046407 4.599156 2.390658 0.000000 40 H 4.994815 6.192373 5.970176 4.938495 0.000000 41 H 4.430764 6.196505 4.715916 2.495081 4.285203 42 H 6.209645 6.989638 4.556368 5.338335 4.225032 43 H 6.830799 5.667519 6.562439 8.233634 9.334846 44 H 7.100689 8.264438 3.741264 4.581390 6.583568 45 H 7.981681 6.759172 7.385359 9.195623 11.159101 46 H 5.409168 4.819034 4.404670 5.906516 9.444261 47 H 9.681141 8.514744 8.760342 10.623428 13.249249 48 H 7.714052 7.088332 6.465682 7.962736 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482562 4.154860 9.288151 0.000000 45 H 11.553779 9.165592 2.252286 10.218993 0.000000 46 H 8.366588 8.073560 4.772864 7.742008 4.281010 47 H 13.082168 11.133669 4.696172 11.496053 2.449883 48 H 10.389579 10.275598 6.323406 9.379098 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952386646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554146075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000000 0.000004 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000633 -0.000003291 -0.000002034 2 9 0.000000380 -0.000003675 -0.000001074 3 9 0.000000318 -0.000000277 -0.000000855 4 8 -0.000000196 0.000001402 0.000000657 5 7 -0.000000615 -0.000001973 0.000002991 6 7 0.000000307 0.000000268 -0.000001462 7 7 -0.000001078 -0.000000432 0.000003963 8 7 -0.000001439 -0.000002680 0.000005040 9 7 -0.000000272 0.000005418 0.000000850 10 6 0.000000117 -0.000000213 -0.000000089 11 6 0.000000481 -0.000000706 -0.000001924 12 6 -0.000000303 -0.000001902 0.000001361 13 6 0.000000050 -0.000000341 -0.000000226 14 6 0.000000800 0.000000994 -0.000003393 15 6 0.000000454 -0.000001139 -0.000001825 16 6 0.000000122 -0.000002040 -0.000000737 17 6 -0.000000060 0.000001345 -0.000000069 18 6 0.000000268 -0.000000594 -0.000001265 19 6 0.000000489 -0.000002001 -0.000000891 20 6 0.000000011 0.000001382 -0.000000228 21 6 -0.000000758 -0.000003038 0.000003835 22 6 0.000000494 -0.000002588 -0.000001600 23 6 0.000000037 -0.000000327 -0.000000801 24 6 0.000000230 0.000000703 -0.000000755 25 6 -0.000001072 -0.000000384 0.000005456 26 6 0.000000248 0.000000013 -0.000000746 27 6 0.000000057 0.000002631 -0.000000549 28 6 0.000000113 0.000001236 -0.000000333 29 6 -0.000000159 0.000003815 0.000000029 30 6 -0.000000035 0.000003168 -0.000000014 31 6 -0.000000542 0.000004403 0.000000599 32 1 0.000000703 -0.000001953 -0.000002597 33 1 -0.000000384 -0.000001690 0.000001770 34 1 -0.000000083 -0.000003408 0.000000682 35 1 0.000000609 0.000002280 -0.000002737 36 1 0.000000851 0.000001354 -0.000003419 37 1 0.000001118 0.000000754 -0.000004676 38 1 -0.000000583 0.000001461 0.000001952 39 1 -0.000000159 0.000002659 0.000000336 40 1 0.000000405 -0.000003341 -0.000001357 41 1 -0.000000070 0.000002700 -0.000000065 42 1 -0.000000574 -0.000004536 0.000003026 43 1 0.000000510 -0.000003486 -0.000001618 44 1 -0.000001574 0.000000348 0.000006350 45 1 0.000000353 -0.000001441 -0.000001233 46 1 0.000000020 0.000003114 -0.000000350 47 1 0.000000064 0.000000702 -0.000000395 48 1 -0.000000286 0.000005306 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000001938 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 0.000000048 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= 6.87D-11 DEPred=-2.55D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00133 0.00214 0.00307 0.00333 0.00612 Eigenvalues --- 0.00742 0.01000 0.01394 0.01511 0.01603 Eigenvalues --- 0.01801 0.01871 0.01950 0.02120 0.02125 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02234 Eigenvalues --- 0.02237 0.02247 0.02257 0.02286 0.02293 Eigenvalues --- 0.02307 0.02317 0.02327 0.02338 0.02494 Eigenvalues --- 0.02519 0.02556 0.03151 0.03814 0.03993 Eigenvalues --- 0.04801 0.04933 0.05230 0.05611 0.05676 Eigenvalues --- 0.05767 0.06027 0.06200 0.06539 0.06820 Eigenvalues --- 0.07760 0.08319 0.08483 0.09264 0.12605 Eigenvalues --- 0.14949 0.15293 0.15656 0.15986 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16033 Eigenvalues --- 0.16063 0.16066 0.16141 0.16870 0.17081 Eigenvalues --- 0.18431 0.19681 0.20816 0.21987 0.22298 Eigenvalues --- 0.22837 0.22927 0.23351 0.24077 0.24221 Eigenvalues --- 0.24534 0.24744 0.24937 0.24973 0.25083 Eigenvalues --- 0.25204 0.25706 0.26032 0.27371 0.27567 Eigenvalues --- 0.29173 0.29517 0.29632 0.31009 0.32363 Eigenvalues --- 0.32735 0.33155 0.33735 0.34898 0.34971 Eigenvalues --- 0.35030 0.35111 0.35362 0.35555 0.35883 Eigenvalues --- 0.35939 0.35969 0.35999 0.36009 0.36054 Eigenvalues --- 0.36148 0.36269 0.36484 0.36511 0.36600 Eigenvalues --- 0.37098 0.41775 0.42781 0.42944 0.43495 Eigenvalues --- 0.43892 0.44848 0.45737 0.46052 0.46586 Eigenvalues --- 0.47130 0.47397 0.47833 0.48156 0.48413 Eigenvalues --- 0.48794 0.49337 0.49672 0.50507 0.52698 Eigenvalues --- 0.53658 0.53859 0.56347 0.57072 0.61357 Eigenvalues --- 0.65659 0.66134 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.27207328D-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: 0.54520 0.45480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002873 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 -0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 0.00000 2.05850 A44 2.09553 0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 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A73 2.07260 0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.843108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575597 2.602846 2 9 0 -3.555522 -0.939198 1.736264 3 9 0 -6.925957 -0.954090 -1.501479 4 8 0 -0.782204 0.310135 -1.217510 5 7 0 -2.177664 1.986195 0.806233 6 7 0 1.561674 -1.046289 0.238710 7 7 0 -1.968577 2.726224 -0.303390 8 7 0 -3.789730 3.459422 0.799828 9 7 0 8.652809 0.785391 -1.743774 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865044 -1.549574 0.272171 12 6 0 -1.371996 0.812381 1.051565 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773325 -2.476915 -0.936296 15 6 0 0.490031 -1.368822 0.889342 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408110 -0.224612 -1.795767 18 6 0 2.653996 -0.937602 1.067525 19 6 0 -5.261121 -0.958813 0.142352 20 6 0 -4.735914 -0.409049 -2.155706 21 6 0 -3.272566 2.426765 1.439575 22 6 0 2.394061 -1.187723 2.387597 23 6 0 -5.639508 -0.773207 -1.175260 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960306 3.596859 -0.258801 26 6 0 5.119907 -0.547973 1.251936 27 6 0 4.023270 -0.240670 -0.870658 28 6 0 6.329637 -0.198275 0.684506 29 6 0 5.228537 0.109745 -1.449162 30 6 0 6.390547 0.133369 -0.673019 31 6 0 7.638640 0.493285 -1.263964 32 1 0 -1.521600 -1.989186 1.023952 33 1 0 -0.327889 1.109794 1.131716 34 1 0 -1.694870 0.379523 1.993344 35 1 0 -0.095316 -2.053747 -1.672944 36 1 0 -1.753105 -2.610047 -1.391964 37 1 0 -0.396279 -3.451825 -0.632665 38 1 0 -1.016352 1.248814 -1.307195 39 1 0 -2.679270 0.054709 -2.541713 40 1 0 -5.972493 -1.239942 0.903180 41 1 0 -5.070490 -0.274790 -3.173318 42 1 0 -3.641621 1.975393 2.345276 43 1 0 3.068412 -1.165626 3.226096 44 1 0 -3.080716 4.355178 -1.014021 45 1 0 5.090454 -0.809646 2.300148 46 1 0 3.118784 -0.260818 -1.459953 47 1 0 7.229060 -0.182756 1.282652 48 1 0 5.277274 0.366135 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943232 3.364725 6.042938 2.975235 0.000000 6 N 2.557740 5.332900 8.664678 3.074773 4.847751 7 N 5.856300 4.484852 6.289336 2.842637 1.350046 8 N 7.009571 4.503290 5.883114 4.799258 2.183849 9 N 9.330413 12.811253 15.677451 9.461622 11.191229 10 C 3.789584 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546218 2.881775 6.362778 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153044 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653477 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588564 21 C 5.786589 3.390840 5.781630 4.212140 1.339416 22 C 1.711089 5.990287 10.101596 5.032797 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062505 5.106276 6.648246 25 C 6.974704 4.991030 6.162936 4.057808 2.083522 26 C 4.695919 8.697741 12.363215 6.455187 7.737907 27 C 4.961598 8.045003 10.990564 4.849359 6.798711 28 C 6.066681 9.968526 13.455875 7.379325 8.784128 29 C 6.276376 9.402495 12.201074 6.018540 7.966159 30 C 6.750103 10.289768 13.386493 7.195559 8.890185 31 C 8.173335 11.677441 14.638265 8.422963 10.142698 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243314 3.870588 7.397826 2.522839 2.072603 34 H 3.182727 2.295024 6.430908 3.338766 2.055169 35 H 4.383062 4.983768 6.920715 2.503433 5.177222 36 H 4.821982 3.978222 5.432549 3.082295 5.112509 37 H 3.909379 4.680377 7.044871 3.826660 5.900493 38 H 5.133777 4.527408 6.309831 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897562 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296691 5.180788 2.588291 4.749392 5.414547 42 H 5.646892 2.978783 5.845191 4.862386 2.124133 43 H 2.443596 6.793185 11.058124 6.062239 6.581111 44 H 7.928742 5.984975 6.573570 4.656923 3.121043 45 H 4.426279 8.665312 12.604260 6.936566 7.929316 46 H 4.887391 7.431175 10.068723 3.949997 6.183610 47 H 6.765478 10.820589 14.446828 8.406789 9.665287 48 H 7.096327 9.881668 12.314788 6.193457 8.313584 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892905 12.978333 0.000000 10 C 3.201726 2.956233 4.401333 10.330058 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566764 2.419630 3.593833 10.407274 1.543436 13 C 4.633331 3.283986 4.146961 11.748510 1.526391 14 C 2.979857 5.376045 6.881346 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074036 4.241498 12.865161 2.558287 17 C 5.432587 3.606505 4.522705 12.103247 2.540017 18 C 1.375469 6.055676 7.805581 6.845281 4.386281 19 C 6.824036 4.961757 4.702985 14.149105 3.846347 20 C 6.767490 4.573747 4.959387 13.448207 3.829148 21 C 6.072401 2.197268 1.320271 12.451602 3.520099 22 C 2.308807 6.449265 7.896597 7.754569 4.738722 23 C 7.343766 5.146057 5.023724 14.388286 4.310675 24 C 2.447193 6.821730 8.732745 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040513 4.057647 26 C 3.733091 7.961534 9.779839 4.820117 6.771602 27 C 2.817654 6.710178 8.804781 4.821593 5.576603 28 C 4.863264 8.853756 10.760745 3.501610 7.872560 29 C 4.198954 7.743205 9.879648 3.502704 6.867409 30 C 5.053796 8.759822 10.810640 2.586403 7.918529 31 C 6.446536 9.909962 11.986027 1.159346 9.237320 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002766 2.713712 4.197052 9.435392 2.149534 34 H 3.964437 3.294982 3.911355 11.009325 2.193959 35 H 2.723052 5.313465 7.082255 9.197577 2.807672 36 H 4.011507 5.450432 6.766849 10.951521 2.749293 37 H 3.221720 6.383481 7.831531 10.053585 3.485251 38 H 3.782002 2.024129 4.125283 9.690100 1.926924 39 H 5.189273 3.556988 4.898070 11.383612 2.705870 40 H 7.565890 5.763473 5.182583 15.000260 4.704876 41 H 7.498183 5.183091 5.600945 13.838227 4.699006 42 H 6.375144 3.221530 2.147717 13.011128 3.913946 43 H 3.347980 7.278395 8.620438 7.726032 5.746741 44 H 7.231664 2.096506 2.143625 12.286233 4.891619 45 H 4.093631 8.313285 9.966623 5.620304 7.049272 46 H 2.434546 6.011764 8.165437 5.639197 4.812401 47 H 5.827072 9.776207 11.615175 3.481900 8.842567 48 H 4.825738 7.930115 10.131717 3.483991 7.206188 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389910 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431081 5.994752 5.372744 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528288 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635926 8.274186 6.575665 4.716039 27 C 5.187958 5.823466 7.003815 5.292677 4.105376 28 C 7.332085 7.776330 9.373389 7.633562 5.959290 29 C 6.545843 7.093263 8.268672 6.555623 5.487095 30 C 7.507948 7.980746 9.375645 7.629152 6.285987 31 C 8.879506 9.308870 10.672525 8.926959 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039705 3.415712 5.652002 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754561 6.230481 5.511267 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334678 6.778878 8.536793 6.902047 4.844269 46 H 4.531229 5.256100 6.165923 4.509304 3.695565 47 H 8.270658 8.661516 10.351786 8.615396 6.853901 48 H 7.004954 7.550374 8.521499 6.865144 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185165 6.825066 4.135128 4.807211 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523833 4.143240 7.337634 5.119455 4.774760 26 C 9.087278 9.062016 2.503305 10.448240 10.429216 27 C 8.078000 7.488758 2.473293 9.367062 8.854547 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392913 8.650064 3.749522 10.663380 10.002931 30 C 10.419176 9.869264 4.258906 11.731115 11.237913 31 C 11.761252 11.082819 5.685943 13.057188 12.439413 32 H 2.761578 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617678 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786215 4.039142 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564957 4.303038 5.521091 5.514578 38 H 3.952274 2.851350 4.887859 4.999288 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345657 4.694974 7.053580 4.010638 5.209787 43 H 7.539526 8.249239 2.209788 8.884445 9.510189 44 H 5.392087 4.657552 8.076712 5.859170 5.171168 45 H 9.207915 9.452215 2.733507 10.575133 10.796880 46 H 7.318951 6.535628 2.657481 8.560222 7.886845 47 H 11.204510 11.073743 4.641905 12.566112 12.451269 48 H 9.732056 8.733692 4.614226 10.944512 10.048965 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878595 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207254 8.105122 0.000000 26 C 8.906059 3.021464 11.032091 1.398743 9.206074 27 C 8.104419 3.763969 9.682234 1.398495 7.991955 28 C 9.983149 4.400941 12.126405 2.417226 10.079480 29 C 9.272656 4.943521 10.907293 2.417659 8.979648 30 C 10.153741 5.204282 12.074615 2.792577 9.980270 31 C 11.406221 6.607972 13.338706 4.219634 11.089643 32 H 4.768569 4.223064 4.824138 5.677384 5.909249 33 H 3.240418 3.776882 6.089427 4.642033 3.879259 34 H 2.643291 4.396710 5.189316 5.919753 4.126104 35 H 6.313294 4.840971 5.711877 4.818375 6.491327 36 H 5.974600 5.788529 4.304076 6.340351 6.423945 37 H 6.864767 4.694054 5.912770 5.331803 7.509857 38 H 3.744705 5.587408 5.047727 5.585472 3.223570 39 H 4.672184 7.181952 3.363874 7.314770 4.223446 40 H 4.584983 8.497379 2.156068 9.953549 5.815334 41 H 5.640010 9.352901 2.136454 9.738875 5.285542 42 H 1.077141 6.814438 4.892905 8.220897 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733563 8.715837 1.076988 45 H 9.008610 2.724174 11.278824 2.156086 9.527867 46 H 7.515299 4.023434 8.777886 2.138731 7.299300 47 H 10.822124 5.060442 13.114495 3.397066 10.976554 48 H 9.635711 5.881502 11.055437 3.397676 9.127284 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695712 4.976529 6.799536 6.207649 7.024803 34 H 6.917451 6.425284 8.151050 7.736744 8.517279 35 H 6.166104 4.570960 7.090866 5.751017 6.917351 36 H 7.647264 6.265159 8.686719 7.492921 8.623356 37 H 6.512480 5.468142 7.586730 6.707459 7.675692 38 H 6.887036 5.273227 7.747547 6.349509 7.517216 39 H 8.693801 6.914024 9.572507 7.983114 9.260658 40 H 11.119433 10.200997 12.348088 11.524680 12.538546 41 H 11.113132 9.380826 12.035430 10.449428 11.737694 42 H 9.182982 8.602542 10.339680 9.826399 10.637084 43 H 2.913321 4.307051 4.246297 5.305728 5.284606 44 H 9.819657 8.462210 10.591207 9.341131 10.375199 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341759 3.322684 0.000000 34 H 9.886223 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681991 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973425 2.479928 4.891429 4.823016 1.768440 38 H 8.688013 4.021712 2.538029 3.479887 3.448042 39 H 10.405972 4.269857 4.487346 4.652020 3.446326 40 H 13.891131 4.515131 6.118418 4.702040 6.468377 41 H 12.874687 5.757678 6.553064 6.206233 5.492556 42 H 11.935977 4.685965 3.633567 2.541751 6.704949 43 H 6.618127 5.157120 4.593345 5.157133 5.899028 44 H 11.396547 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836610 5.865827 6.895569 6.650223 46 H 4.586521 5.539874 4.524918 5.958738 3.686517 47 H 2.666466 8.938912 7.668177 8.969825 8.116812 48 H 2.667199 8.010818 6.718814 8.293317 5.949835 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715912 2.495081 4.285203 42 H 6.209647 6.989640 4.556369 5.338334 4.225043 43 H 6.830801 5.667523 6.562434 8.233631 9.334850 44 H 7.100686 8.264437 3.741263 4.581379 6.583571 45 H 7.981693 6.759197 7.385341 9.195615 11.159098 46 H 5.409140 4.818984 4.404733 5.906538 9.444279 47 H 9.681146 8.514754 8.760337 10.623425 13.249250 48 H 7.714026 7.088288 6.465740 7.962759 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391718 7.460991 0.000000 44 H 5.482552 4.154861 9.288145 0.000000 45 H 11.553774 9.165567 2.252278 10.218960 0.000000 46 H 8.366602 8.073629 4.772868 7.742098 4.281010 47 H 13.082166 11.133664 4.696168 11.496044 2.449882 48 H 10.389594 10.275669 6.323408 9.379196 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945088142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546847628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2387 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000609 -0.000003403 -0.000002113 2 9 0.000000361 -0.000003666 -0.000001043 3 9 0.000000199 -0.000000297 -0.000000913 4 8 -0.000000195 0.000001460 0.000000605 5 7 -0.000000620 -0.000001915 0.000002971 6 7 0.000000356 0.000000211 -0.000001361 7 7 -0.000001037 -0.000000251 0.000004119 8 7 -0.000001203 -0.000002356 0.000005079 9 7 -0.000000383 0.000005448 0.000000882 10 6 -0.000000011 -0.000000361 -0.000000062 11 6 0.000000527 -0.000000688 -0.000001969 12 6 -0.000000279 -0.000001935 0.000001332 13 6 0.000000064 -0.000000355 -0.000000300 14 6 0.000000774 0.000001043 -0.000003288 15 6 0.000000455 -0.000001090 -0.000001796 16 6 0.000000294 -0.000001977 -0.000000761 17 6 -0.000000020 0.000001331 0.000000001 18 6 0.000000373 -0.000000580 -0.000001274 19 6 0.000000291 -0.000002023 -0.000000974 20 6 0.000000019 0.000001383 -0.000000239 21 6 -0.000000785 -0.000003179 0.000003668 22 6 0.000000489 -0.000002510 -0.000001673 23 6 0.000000215 -0.000000300 -0.000000696 24 6 0.000000146 0.000000671 -0.000000826 25 6 -0.000001304 -0.000000681 0.000005321 26 6 0.000000201 0.000000008 -0.000000868 27 6 0.000000005 0.000002610 -0.000000327 28 6 0.000000057 0.000001212 -0.000000386 29 6 -0.000000162 0.000003846 0.000000068 30 6 -0.000000130 0.000003142 0.000000095 31 6 -0.000000204 0.000004417 0.000000481 32 1 0.000000702 -0.000001964 -0.000002587 33 1 -0.000000369 -0.000001710 0.000001711 34 1 -0.000000088 -0.000003385 0.000000763 35 1 0.000000609 0.000002314 -0.000002740 36 1 0.000000807 0.000001342 -0.000003446 37 1 0.000001133 0.000000744 -0.000004682 38 1 -0.000000517 0.000001465 0.000001935 39 1 -0.000000161 0.000002633 0.000000331 40 1 0.000000428 -0.000003335 -0.000001337 41 1 -0.000000076 0.000002692 -0.000000028 42 1 -0.000000640 -0.000004568 0.000003109 43 1 0.000000502 -0.000003466 -0.000001621 44 1 -0.000001586 0.000000341 0.000006399 45 1 0.000000346 -0.000001478 -0.000001204 46 1 -0.000000006 0.000003132 -0.000000358 47 1 0.000000083 0.000000692 -0.000000423 48 1 -0.000000266 0.000005339 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006399 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 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= -4.00D-11 DEPred=-1.84D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00249 0.00306 0.00341 0.00618 Eigenvalues --- 0.00739 0.01000 0.01380 0.01515 0.01602 Eigenvalues --- 0.01799 0.01875 0.01953 0.02120 0.02127 Eigenvalues --- 0.02180 0.02188 0.02204 0.02225 0.02234 Eigenvalues --- 0.02238 0.02245 0.02256 0.02286 0.02293 Eigenvalues --- 0.02309 0.02317 0.02327 0.02338 0.02492 Eigenvalues --- 0.02518 0.02557 0.03145 0.03811 0.03992 Eigenvalues --- 0.04843 0.04933 0.05221 0.05611 0.05676 Eigenvalues --- 0.05767 0.06019 0.06174 0.06462 0.06628 Eigenvalues --- 0.07752 0.08339 0.08528 0.09266 0.12621 Eigenvalues --- 0.14925 0.15335 0.15647 0.15985 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16035 Eigenvalues --- 0.16063 0.16069 0.16141 0.16868 0.17085 Eigenvalues --- 0.18399 0.19611 0.20715 0.21995 0.22297 Eigenvalues --- 0.22842 0.22907 0.23349 0.24069 0.24216 Eigenvalues --- 0.24528 0.24749 0.24929 0.24974 0.25079 Eigenvalues --- 0.25217 0.25711 0.26042 0.27353 0.27514 Eigenvalues --- 0.29147 0.29552 0.29617 0.30815 0.32364 Eigenvalues --- 0.32670 0.33167 0.33747 0.34903 0.34971 Eigenvalues --- 0.35030 0.35111 0.35363 0.35567 0.35885 Eigenvalues --- 0.35938 0.35972 0.35999 0.36010 0.36053 Eigenvalues --- 0.36152 0.36266 0.36482 0.36510 0.36592 Eigenvalues --- 0.37119 0.41760 0.42772 0.42946 0.43528 Eigenvalues --- 0.43901 0.44891 0.45699 0.46060 0.46596 Eigenvalues --- 0.47148 0.47402 0.47829 0.48148 0.48416 Eigenvalues --- 0.48771 0.49279 0.49669 0.50550 0.52668 Eigenvalues --- 0.53680 0.53881 0.56304 0.57079 0.61174 Eigenvalues --- 0.65699 0.66124 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.30526626D-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: 0.69065 0.30935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 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 3.29597 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 -0.00000 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-3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.832309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575599 2.602848 2 9 0 -3.555521 -0.939195 1.736266 3 9 0 -6.925957 -0.954090 -1.501478 4 8 0 -0.782203 0.310132 -1.217510 5 7 0 -2.177662 1.986196 0.806229 6 7 0 1.561673 -1.046290 0.238712 7 7 0 -1.968572 2.726224 -0.303394 8 7 0 -3.789727 3.459423 0.799819 9 7 0 8.652805 0.785400 -1.743774 10 6 0 -1.501965 -0.187023 -0.117408 11 6 0 -0.865045 -1.549576 0.272174 12 6 0 -1.371995 0.812381 1.051564 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773326 -2.476919 -0.936291 15 6 0 0.490030 -1.368823 0.889344 16 6 0 -3.929120 -0.765146 0.447857 17 6 0 -3.408109 -0.224615 -1.795766 18 6 0 2.653996 -0.937604 1.067526 19 6 0 -5.261121 -0.958812 0.142354 20 6 0 -4.735913 -0.409051 -2.155706 21 6 0 -3.272565 2.426767 1.439568 22 6 0 2.394062 -1.187726 2.387599 23 6 0 -5.639507 -0.773207 -1.175259 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960301 3.596859 -0.258808 26 6 0 5.119909 -0.547987 1.251933 27 6 0 4.023266 -0.240655 -0.870653 28 6 0 6.329638 -0.198287 0.684503 29 6 0 5.228531 0.109762 -1.449158 30 6 0 6.390544 0.133373 -0.673019 31 6 0 7.638636 0.493291 -1.263965 32 1 0 -1.521600 -1.989185 1.023956 33 1 0 -0.327888 1.109793 1.131715 34 1 0 -1.694871 0.379525 1.993343 35 1 0 -0.095318 -2.053753 -1.672941 36 1 0 -1.753106 -2.610050 -1.391958 37 1 0 -0.396281 -3.451828 -0.632658 38 1 0 -1.016349 1.248811 -1.307196 39 1 0 -2.679269 0.054705 -2.541713 40 1 0 -5.972493 -1.239939 0.903181 41 1 0 -5.070489 -0.274793 -3.173318 42 1 0 -3.641623 1.975396 2.345269 43 1 0 3.068413 -1.165628 3.226097 44 1 0 -3.080709 4.355177 -1.014029 45 1 0 5.090459 -0.809674 2.300141 46 1 0 3.118777 -0.260792 -1.459945 47 1 0 7.229063 -0.182779 1.282645 48 1 0 5.277265 0.366165 -2.497544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943235 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847749 7 N 5.856302 4.484854 6.289338 2.842636 1.350046 8 N 7.009575 4.503291 5.883111 4.799256 2.183849 9 N 9.330413 12.811250 15.677447 9.461617 11.191221 10 C 3.789585 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809180 12 C 3.546221 2.881775 6.362777 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311113 5.653476 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786593 3.390840 5.781627 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032797 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617694 11.062504 5.106273 6.648243 25 C 6.974707 4.991031 6.162937 4.057807 2.083522 26 C 4.695920 8.697742 12.363215 6.455188 7.737912 27 C 4.961597 8.044998 10.990560 4.849351 6.798698 28 C 6.066681 9.968527 13.455874 7.379324 8.784130 29 C 6.276376 9.402490 12.201070 6.018533 7.966145 30 C 6.750103 10.289765 13.386490 7.195555 8.890178 31 C 8.173335 11.677438 14.638261 8.422959 10.142690 32 H 2.790243 2.397227 6.054445 3.295108 4.035031 33 H 3.243316 3.870588 7.397826 2.522840 2.072603 34 H 3.182732 2.295024 6.430907 3.338766 2.055168 35 H 4.383061 4.983767 6.920714 2.503433 5.177221 36 H 4.821981 3.978221 5.432548 3.082296 5.112510 37 H 3.909377 4.680376 7.044871 3.826660 5.900493 38 H 5.133779 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296693 5.180788 2.588291 4.749392 5.414547 42 H 5.646897 2.978782 5.845186 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062240 6.581113 44 H 7.928744 5.984977 6.573573 4.656922 3.121043 45 H 4.426279 8.665316 12.604262 6.936569 7.929328 46 H 4.887390 7.431168 10.068717 3.949984 6.183588 47 H 6.765479 10.820592 14.446828 8.406790 9.665293 48 H 7.096327 9.881661 12.314782 6.193446 8.313564 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892894 12.978323 0.000000 10 C 3.201725 2.956234 4.401332 10.330055 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566763 2.419630 3.593833 10.407269 1.543436 13 C 4.633330 3.283988 4.146959 11.748506 1.526391 14 C 2.979858 5.376045 6.881345 10.007332 2.538722 15 C 1.294515 4.923084 6.452620 8.843352 2.525520 16 C 5.501963 4.074039 4.241497 12.865158 2.558287 17 C 5.432586 3.606507 4.522702 12.103242 2.540017 18 C 1.375469 6.055674 7.805580 6.845280 4.386280 19 C 6.824036 4.961759 4.702984 14.149102 3.846347 20 C 6.767489 4.573749 4.959383 13.448203 3.829148 21 C 6.072400 2.197268 1.320271 12.451594 3.520098 22 C 2.308807 6.449265 7.896600 7.754569 4.738723 23 C 7.343765 5.146059 5.023721 14.388282 4.310675 24 C 2.447193 6.821726 8.732742 5.378979 5.498705 25 C 6.500354 1.320424 1.351861 12.040500 4.057646 26 C 3.733091 7.961537 9.779845 4.820117 6.771604 27 C 2.817655 6.710162 8.804766 4.821593 5.576597 28 C 4.863263 8.853756 10.760748 3.501610 7.872560 29 C 4.198954 7.743187 9.879631 3.502704 6.867403 30 C 5.053796 8.759813 10.810633 2.586403 7.918526 31 C 6.446536 9.909951 11.986018 1.159346 9.237317 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002763 2.713712 4.197052 9.435386 2.149534 34 H 3.964436 3.294982 3.911355 11.009322 2.193959 35 H 2.723053 5.313465 7.082253 9.197579 2.807672 36 H 4.011508 5.450433 6.766847 10.951522 2.749294 37 H 3.221721 6.383482 7.831530 10.053588 3.485251 38 H 3.781999 2.024128 4.125281 9.690092 1.926924 39 H 5.189272 3.556989 4.898067 11.383607 2.705870 40 H 7.565889 5.763476 5.182582 15.000257 4.704875 41 H 7.498182 5.183093 5.600941 13.838223 4.699006 42 H 6.375143 3.221530 2.147717 13.011123 3.913945 43 H 3.347980 7.278395 8.620441 7.726032 5.746742 44 H 7.231660 2.096506 2.143625 12.286219 4.891619 45 H 4.093630 8.313296 9.966637 5.620305 7.049276 46 H 2.434546 6.011738 8.165413 5.639197 4.812391 47 H 5.827071 9.776211 11.615184 3.481900 8.842569 48 H 4.825738 7.930090 10.131693 3.483991 7.206180 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528286 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635930 8.274187 6.575662 4.716039 27 C 5.187958 5.823456 7.003809 5.292682 4.105376 28 C 7.332084 7.776332 9.373389 7.633560 5.959290 29 C 6.545843 7.093253 8.268667 6.555627 5.487094 30 C 7.507947 7.980742 9.375642 7.629153 6.285987 31 C 8.879506 9.308865 10.672522 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552340 4.882934 40 H 5.155586 5.039704 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511268 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334677 6.778888 8.536797 6.902042 4.844269 46 H 4.531229 5.256084 6.165914 4.509313 3.695565 47 H 8.270657 8.661521 10.351787 8.615393 6.853900 48 H 7.004953 7.550360 8.521491 6.865151 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185163 6.825066 4.135126 4.807207 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080085 25 C 4.523834 4.143240 7.337632 5.119457 4.774760 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077995 7.488753 2.473293 9.367058 8.854543 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392908 8.650058 3.749522 10.663375 10.002926 30 C 10.419173 9.869261 4.258906 11.731113 11.237910 31 C 11.761250 11.082815 5.685943 13.057185 12.439409 32 H 2.761578 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617677 5.440106 5.704797 34 H 2.947995 4.202085 4.637306 4.235027 5.204267 35 H 4.566873 3.786214 4.039142 5.583880 4.947043 36 H 3.394647 2.931279 5.316831 4.169757 3.784818 37 H 4.568011 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694970 7.053581 4.010634 5.209782 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392089 4.657553 8.076709 5.859172 5.171169 45 H 9.207918 9.452217 2.733507 10.575136 10.796882 46 H 7.318944 6.535620 2.657481 8.560216 7.886839 47 H 11.204512 11.073744 4.641905 12.566113 12.451270 48 H 9.732049 8.733684 4.614226 10.944506 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878593 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207255 8.105118 0.000000 26 C 8.906065 3.021465 11.032091 1.398743 9.206078 27 C 8.104407 3.763968 9.682230 1.398494 7.991938 28 C 9.983153 4.400942 12.126405 2.417226 10.079481 29 C 9.272642 4.943521 10.907288 2.417659 8.979630 30 C 10.153736 5.204282 12.074612 2.792577 9.980260 31 C 11.406214 6.607972 13.338703 4.219634 11.089632 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642031 3.879259 34 H 2.643291 4.396713 5.189315 5.919752 4.126104 35 H 6.313293 4.840970 5.711876 4.818376 6.491326 36 H 5.974598 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694052 5.912770 5.331805 7.509857 38 H 3.744703 5.587408 5.047728 5.585468 3.223569 39 H 4.672181 7.181952 3.363874 7.314768 4.223445 40 H 4.584982 8.497380 2.156068 9.953548 5.815336 41 H 5.640007 9.352902 2.136455 9.738874 5.285542 42 H 1.077141 6.814442 4.892900 8.220897 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501056 5.733565 8.715832 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527879 46 H 7.515278 4.023433 8.777879 2.138731 7.299273 47 H 10.822132 5.060442 13.114496 3.397066 10.976560 48 H 9.635690 5.881501 11.055430 3.397676 9.127257 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695716 4.976517 6.799539 6.207638 7.024798 34 H 6.917456 6.425277 8.151053 7.736736 8.517277 35 H 6.166102 4.570965 7.090864 5.751021 6.917352 36 H 7.647262 6.265163 8.686717 7.492925 8.623357 37 H 6.512476 5.468151 7.586728 6.707467 7.675695 38 H 6.887038 5.273215 7.747547 6.349498 7.517210 39 H 8.693801 6.914018 9.572507 7.983108 9.260654 40 H 11.119434 10.200993 12.348089 11.524676 12.538544 41 H 11.113132 9.380822 12.035429 10.449423 11.737690 42 H 9.182989 8.602532 10.339685 9.826388 10.637080 43 H 2.913322 4.307050 4.246297 5.305728 5.284606 44 H 9.819661 8.462191 10.591207 9.341111 10.375188 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341754 3.322683 0.000000 34 H 9.886220 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234171 4.681992 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973428 2.479928 4.891429 4.823016 1.768440 38 H 8.688006 4.021712 2.538029 3.479886 3.448042 39 H 10.405968 4.269858 4.487346 4.652020 3.446326 40 H 13.891128 4.515130 6.118418 4.702039 6.468376 41 H 12.874683 5.757679 6.553065 6.206232 5.492555 42 H 11.935973 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593347 5.157136 5.899027 44 H 11.396534 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865838 6.895579 6.650218 46 H 4.586521 5.539875 4.524899 5.958726 3.686527 47 H 2.666466 8.938911 7.668183 8.969831 8.116809 48 H 2.667199 8.010818 6.718798 8.293306 5.949842 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994807 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209644 6.989639 4.556368 5.338330 4.225039 43 H 6.830800 5.667522 6.562434 8.233632 9.334851 44 H 7.100687 8.264437 3.741261 4.581379 6.583573 45 H 7.981688 6.759187 7.385347 9.195617 11.159101 46 H 5.409148 4.818999 4.404714 5.906530 9.444273 47 H 9.681142 8.514749 8.760340 10.623425 13.249252 48 H 7.714033 7.088300 6.465723 7.962750 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482552 4.154861 9.288146 0.000000 45 H 11.553775 9.165582 2.252281 10.218972 0.000000 46 H 8.366596 8.073611 4.772866 7.742069 4.281010 47 H 13.082166 11.133674 4.696170 11.496049 2.449882 48 H 10.389587 10.275652 6.323408 9.379166 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946761724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548521185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3102 1172. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000605 -0.000003403 -0.000002133 2 9 0.000000329 -0.000003665 -0.000001055 3 9 0.000000182 -0.000000303 -0.000000911 4 8 -0.000000220 0.000001466 0.000000624 5 7 -0.000000482 -0.000001844 0.000002806 6 7 0.000000349 0.000000196 -0.000001371 7 7 -0.000001138 -0.000000323 0.000004229 8 7 -0.000001218 -0.000002185 0.000005013 9 7 -0.000000314 0.000005450 0.000000854 10 6 -0.000000011 -0.000000357 -0.000000075 11 6 0.000000542 -0.000000659 -0.000001947 12 6 -0.000000310 -0.000001853 0.000001369 13 6 0.000000022 -0.000000357 -0.000000349 14 6 0.000000777 0.000001026 -0.000003296 15 6 0.000000396 -0.000001107 -0.000001790 16 6 0.000000363 -0.000001979 -0.000000746 17 6 0.000000002 0.000001333 0.000000057 18 6 0.000000430 -0.000000571 -0.000001219 19 6 0.000000302 -0.000002036 -0.000000931 20 6 0.000000053 0.000001394 -0.000000244 21 6 -0.000000756 -0.000003309 0.000003704 22 6 0.000000502 -0.000002498 -0.000001708 23 6 0.000000192 -0.000000292 -0.000000755 24 6 0.000000120 0.000000670 -0.000000807 25 6 -0.000001269 -0.000000754 0.000005333 26 6 0.000000220 0.000000041 -0.000000890 27 6 0.000000021 0.000002592 -0.000000339 28 6 0.000000068 0.000001260 -0.000000465 29 6 -0.000000085 0.000003823 0.000000096 30 6 -0.000000047 0.000003150 0.000000095 31 6 -0.000000424 0.000004371 0.000000576 32 1 0.000000711 -0.000001961 -0.000002603 33 1 -0.000000395 -0.000001713 0.000001716 34 1 -0.000000071 -0.000003397 0.000000743 35 1 0.000000614 0.000002318 -0.000002745 36 1 0.000000812 0.000001344 -0.000003443 37 1 0.000001136 0.000000743 -0.000004685 38 1 -0.000000502 0.000001449 0.000001932 39 1 -0.000000178 0.000002631 0.000000341 40 1 0.000000411 -0.000003344 -0.000001334 41 1 -0.000000083 0.000002692 -0.000000025 42 1 -0.000000670 -0.000004590 0.000003157 43 1 0.000000499 -0.000003465 -0.000001624 44 1 -0.000001588 0.000000340 0.000006408 45 1 0.000000334 -0.000001450 -0.000001192 46 1 -0.000000011 0.000003105 -0.000000368 47 1 0.000000049 0.000000718 -0.000000430 48 1 -0.000000268 0.000005302 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006408 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000038 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= 6.37D-12 DEPred=-2.83D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00120 0.00227 0.00309 0.00365 0.00609 Eigenvalues --- 0.00743 0.01000 0.01386 0.01514 0.01602 Eigenvalues --- 0.01796 0.01872 0.01954 0.02120 0.02127 Eigenvalues --- 0.02180 0.02189 0.02204 0.02226 0.02235 Eigenvalues --- 0.02237 0.02246 0.02257 0.02286 0.02295 Eigenvalues --- 0.02307 0.02317 0.02327 0.02340 0.02498 Eigenvalues --- 0.02518 0.02557 0.03149 0.03792 0.03997 Eigenvalues --- 0.04791 0.04933 0.05230 0.05612 0.05675 Eigenvalues --- 0.05767 0.06026 0.06194 0.06513 0.06710 Eigenvalues --- 0.07773 0.08316 0.08480 0.09282 0.12605 Eigenvalues --- 0.14936 0.15316 0.15657 0.15987 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16033 Eigenvalues --- 0.16055 0.16063 0.16144 0.16844 0.17082 Eigenvalues --- 0.18427 0.19712 0.20767 0.21990 0.22316 Eigenvalues --- 0.22848 0.22933 0.23356 0.24069 0.24198 Eigenvalues --- 0.24530 0.24744 0.24935 0.24976 0.25081 Eigenvalues --- 0.25183 0.25719 0.26039 0.27362 0.27564 Eigenvalues --- 0.29175 0.29558 0.29643 0.31065 0.32359 Eigenvalues --- 0.32754 0.33202 0.33789 0.34918 0.34972 Eigenvalues --- 0.35027 0.35119 0.35364 0.35599 0.35879 Eigenvalues --- 0.35937 0.35973 0.36006 0.36012 0.36054 Eigenvalues --- 0.36154 0.36272 0.36484 0.36512 0.36585 Eigenvalues --- 0.37255 0.41791 0.42776 0.42941 0.43543 Eigenvalues --- 0.43884 0.44899 0.45727 0.46062 0.46520 Eigenvalues --- 0.47148 0.47401 0.47816 0.48147 0.48416 Eigenvalues --- 0.48739 0.49268 0.49726 0.50555 0.52850 Eigenvalues --- 0.53729 0.53943 0.56328 0.57069 0.61419 Eigenvalues --- 0.65657 0.66124 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.46662581D-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= 1.20223023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006574 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D4 3.13655 -0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 0.00001 0.00001 -2.88131 D6 -0.80444 -0.00000 0.00000 0.00001 0.00001 -0.80443 D7 1.31890 -0.00000 0.00000 0.00001 0.00001 1.31891 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00001 -0.00001 -1.01363 D11 1.06095 0.00000 0.00000 -0.00001 -0.00001 1.06094 D12 3.12926 0.00000 0.00000 -0.00001 -0.00001 3.12925 D13 1.96713 0.00000 0.00000 -0.00002 -0.00002 1.96711 D14 -2.24148 0.00000 0.00000 -0.00002 -0.00002 -2.24150 D15 -0.17317 0.00000 0.00000 -0.00002 -0.00002 -0.17319 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 0.00000 0.00000 -3.01522 D19 0.13187 -0.00000 0.00000 0.00001 0.00001 0.13188 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D23 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00001 -0.00001 -0.91703 D31 1.23541 0.00000 0.00000 -0.00001 -0.00001 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00001 -0.00001 -2.99781 D33 -2.97828 0.00000 0.00000 -0.00001 -0.00001 -2.97829 D34 -0.82584 0.00000 0.00000 -0.00001 -0.00001 -0.82585 D35 1.22413 -0.00000 0.00000 -0.00001 -0.00001 1.22412 D36 1.17781 -0.00000 0.00000 -0.00001 -0.00001 1.17780 D37 -2.95294 0.00000 0.00000 -0.00001 -0.00001 -2.95295 D38 -0.90297 -0.00000 0.00000 -0.00001 -0.00001 -0.90298 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94916 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26325 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03715 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10527 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95370 D52 -0.93404 0.00000 0.00000 -0.00001 -0.00001 -0.93405 D53 2.20838 0.00000 0.00000 -0.00001 -0.00001 2.20837 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97146 -0.00000 0.00000 -0.00001 -0.00001 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05009 0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 -0.00000 -3.11160 D61 1.07267 -0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84894 -0.00000 0.00000 -0.00003 -0.00003 1.84891 D64 -1.28494 -0.00000 0.00000 -0.00003 -0.00003 -1.28497 D65 -2.27320 -0.00000 0.00000 -0.00003 -0.00003 -2.27323 D66 0.87611 -0.00000 0.00000 -0.00003 -0.00003 0.87608 D67 -0.18247 -0.00000 0.00000 -0.00003 -0.00003 -0.18250 D68 2.96683 -0.00000 0.00000 -0.00003 -0.00003 2.96681 D69 0.00612 -0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00691 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D78 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13778 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05220 -0.00000 0.00000 -0.00008 -0.00008 -3.05228 D90 0.08929 -0.00000 0.00000 -0.00008 -0.00008 0.08921 D91 0.09313 -0.00000 0.00000 -0.00009 -0.00009 0.09304 D92 -3.04856 -0.00000 0.00000 -0.00009 -0.00009 -3.04865 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000066 0.000004 NO Predicted change in Energy=-2.420304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575565 2.602842 2 9 0 -3.555526 -0.939241 1.736251 3 9 0 -6.925949 -0.954094 -1.501506 4 8 0 -0.782206 0.310168 -1.217488 5 7 0 -2.177688 1.986190 0.806267 6 7 0 1.561681 -1.046284 0.238702 7 7 0 -1.968587 2.726241 -0.303339 8 7 0 -3.789770 3.459400 0.799855 9 7 0 8.652834 0.785320 -1.743793 10 6 0 -1.501971 -0.187010 -0.117397 11 6 0 -0.865039 -1.549563 0.272165 12 6 0 -1.372015 0.812377 1.051591 13 6 0 -2.968245 -0.396560 -0.486172 14 6 0 -0.773317 -2.476889 -0.936314 15 6 0 0.490036 -1.368809 0.889335 16 6 0 -3.929122 -0.765168 0.447844 17 6 0 -3.408107 -0.224580 -1.795764 18 6 0 2.654002 -0.937588 1.067518 19 6 0 -5.261120 -0.958839 0.142332 20 6 0 -4.735908 -0.409018 -2.155713 21 6 0 -3.272608 2.426737 1.439594 22 6 0 2.394063 -1.187694 2.387593 23 6 0 -5.639502 -0.773207 -1.175277 24 6 0 3.949918 -0.572970 0.485793 25 6 0 -2.960327 3.596864 -0.258754 26 6 0 5.119900 -0.547884 1.251949 27 6 0 4.023300 -0.240772 -0.870690 28 6 0 6.329633 -0.198206 0.684517 29 6 0 5.228571 0.109623 -1.449198 30 6 0 6.390564 0.133333 -0.673034 31 6 0 7.638662 0.493228 -1.263982 32 1 0 -1.521589 -1.989188 1.023942 33 1 0 -0.327911 1.109796 1.131753 34 1 0 -1.694895 0.379506 1.993362 35 1 0 -0.095318 -2.053706 -1.672962 36 1 0 -1.753098 -2.610026 -1.391977 37 1 0 -0.396259 -3.451798 -0.632696 38 1 0 -1.016351 1.248850 -1.307156 39 1 0 -2.679267 0.054764 -2.541703 40 1 0 -5.972491 -1.239991 0.903151 41 1 0 -5.070482 -0.274740 -3.173323 42 1 0 -3.641676 1.975346 2.345281 43 1 0 3.068411 -1.165594 3.226092 44 1 0 -3.080730 4.355196 -1.013963 45 1 0 5.090431 -0.809470 2.300183 46 1 0 3.118827 -0.260984 -1.460003 47 1 0 7.229043 -0.182618 1.282681 48 1 0 5.277323 0.365932 -2.497606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524656 4.239918 6.278902 0.000000 5 N 4.943207 3.364738 6.042936 2.975232 0.000000 6 N 2.557740 5.332910 8.664681 3.074778 4.847774 7 N 5.856267 4.484871 6.289349 2.842636 1.350046 8 N 7.009552 4.503305 5.883096 4.799248 2.183849 9 N 9.330414 12.811280 15.677460 9.461646 11.191296 10 C 3.789569 2.866872 5.650108 1.405506 2.456125 11 C 2.830833 3.123262 6.343116 2.384225 3.809182 12 C 3.546194 2.881779 6.362775 2.397667 1.444690 13 C 4.969314 2.361899 4.123732 2.411028 2.823629 14 C 3.953808 4.153029 6.363429 2.801219 4.992787 15 C 1.744155 4.155523 7.802881 2.979306 4.287152 16 C 5.207228 1.352726 3.580033 3.719242 3.281153 17 C 6.196122 3.606606 3.604718 2.741481 3.629325 18 C 2.534165 6.245434 9.918448 4.311110 5.653490 19 C 6.516564 2.334526 2.339633 4.849759 4.315271 20 C 7.348904 4.101441 2.349760 4.126652 4.588555 21 C 5.786573 3.390849 5.781608 4.212131 1.339416 22 C 1.711089 5.990291 10.101598 5.032780 5.785762 23 C 7.458876 3.584344 1.339437 4.976828 4.850253 24 C 3.972557 7.617710 11.062509 5.106280 6.648275 25 C 6.974675 4.991048 6.162939 4.057801 2.083522 26 C 4.695918 8.697743 12.363212 6.455170 7.737891 27 C 4.961600 8.045036 10.990578 4.849401 6.798808 28 C 6.066680 9.968534 13.455874 7.379317 8.784129 29 C 6.276378 9.402530 12.201090 6.018583 7.966260 30 C 6.750104 10.289790 13.386500 7.195577 8.890239 31 C 8.173336 11.677466 14.638274 8.422985 10.142760 32 H 2.790244 2.397222 6.054455 3.295108 4.035032 33 H 3.243278 3.870590 7.397824 2.522839 2.072603 34 H 3.182713 2.295027 6.430904 3.338767 2.055169 35 H 4.383074 4.983754 6.920699 2.503432 5.177219 36 H 4.821989 3.978200 5.432540 3.082306 5.112509 37 H 3.909398 4.680366 7.044871 3.826660 5.900494 38 H 5.133746 4.527414 6.309840 0.971590 2.521692 39 H 6.389506 4.478478 4.487105 2.327578 3.897549 40 H 6.933895 2.574146 2.602536 5.817144 4.981784 41 H 8.296690 5.180788 2.588291 4.749392 5.414536 42 H 5.646886 2.978785 5.845155 4.862377 2.124134 43 H 2.443594 6.793189 11.058127 6.062221 6.581098 44 H 7.928711 5.984996 6.573581 4.656918 3.121043 45 H 4.426277 8.665301 12.604251 6.936531 7.929253 46 H 4.887395 7.431222 10.068746 3.950074 6.183756 47 H 6.765476 10.820589 14.446822 8.406770 9.665261 48 H 7.096330 9.881713 12.314809 6.193521 8.313724 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018128 2.251947 0.000000 9 N 7.587458 10.892965 12.978415 0.000000 10 C 3.201737 2.956237 4.401328 10.330085 0.000000 11 C 2.478584 4.453261 5.824279 10.005283 1.553703 12 C 3.566789 2.419630 3.593833 10.407330 1.543436 13 C 4.633338 3.283997 4.146951 11.748529 1.526391 14 C 2.979850 5.376048 6.881337 10.007316 2.538722 15 C 1.294515 4.923082 6.452624 8.843354 2.525519 16 C 5.501971 4.074054 4.241499 12.865182 2.558286 17 C 5.432591 3.606508 4.522678 12.103260 2.540016 18 C 1.375469 6.055677 7.805597 6.845281 4.386285 19 C 6.824042 4.961775 4.702983 14.149123 3.846347 20 C 6.767493 4.573752 4.959357 13.448217 3.829147 21 C 6.072427 2.197268 1.320271 12.451682 3.520092 22 C 2.308806 6.449242 7.896593 7.754570 4.738715 23 C 7.343770 5.146070 5.023706 14.388298 4.310674 24 C 2.447194 6.821747 8.732779 5.378980 5.498718 25 C 6.500373 1.320424 1.351861 12.040583 4.057646 26 C 3.733094 7.961499 9.779823 4.820117 6.771596 27 C 2.817653 6.710273 8.804888 4.821593 5.576644 28 C 4.863266 8.853740 10.760749 3.501610 7.872561 29 C 4.198953 7.743305 9.879763 3.502704 6.867450 30 C 5.053798 8.759867 10.810705 2.586403 7.918551 31 C 6.446538 9.910016 11.986103 1.159346 9.237345 32 H 3.318467 4.919020 5.906096 10.903080 2.133281 33 H 3.002796 2.713707 4.197054 9.435457 2.149534 34 H 3.964466 3.294982 3.911356 11.009383 2.193961 35 H 2.723050 5.313464 7.082241 9.197568 2.807669 36 H 4.011504 5.450442 6.766837 10.951511 2.749295 37 H 3.221702 6.383484 7.831525 10.053547 3.485251 38 H 3.782006 2.024126 4.125273 9.690132 1.926926 39 H 5.189277 3.556983 4.898038 11.383624 2.705871 40 H 7.565895 5.763494 5.182588 15.000278 4.704875 41 H 7.498185 5.183092 5.600908 13.838233 4.699005 42 H 6.375175 3.221530 2.147717 13.011214 3.913938 43 H 3.347980 7.278367 8.620432 7.726034 5.746733 44 H 7.231676 2.096507 2.143624 12.286301 4.891620 45 H 4.093637 8.313202 9.966555 5.620303 7.049249 46 H 2.434543 6.011919 8.165594 5.639196 4.812466 47 H 5.827075 9.776161 11.615147 3.481900 8.842558 48 H 4.825736 7.930264 10.131879 3.483992 7.206244 11 12 13 14 15 11 C 0.000000 12 C 2.538365 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057467 0.000000 15 C 1.499933 2.872479 3.846687 2.481309 0.000000 16 C 3.167766 3.064629 1.389799 3.847724 4.481992 17 C 3.535407 3.650805 1.392152 3.571228 4.869757 18 C 3.659337 4.389925 5.858014 4.258087 2.213696 19 C 4.437492 4.369107 2.443041 4.858840 5.813939 20 C 4.709465 4.805661 2.431492 4.633050 6.124051 21 C 4.792728 2.523679 3.431067 5.994743 5.372750 22 C 3.902272 4.468616 6.135044 4.768928 2.429588 23 C 5.049091 5.067984 2.784303 5.161337 6.495276 24 C 4.917640 5.528317 6.988335 5.287367 3.573093 25 C 5.581920 3.463106 3.999903 6.490961 6.154756 26 C 6.146774 6.635919 8.274180 6.575680 4.716042 27 C 5.187958 5.823548 7.003844 5.292642 4.105376 28 C 7.332088 7.776337 9.373388 7.633570 5.959292 29 C 6.545844 7.093345 8.268702 6.555590 5.487095 30 C 7.507950 7.980794 9.375661 7.629140 6.285989 31 C 8.879508 9.308922 10.672544 8.926945 7.694596 32 H 1.090641 2.805692 2.628636 2.154151 2.109413 33 H 2.845978 1.088594 3.443567 4.164084 2.621314 34 H 2.715233 1.085616 2.893405 4.194198 3.008223 35 H 2.151777 4.155427 3.522544 1.086930 2.716079 36 H 2.163931 4.222450 2.682628 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727809 38 H 3.216872 2.425013 2.681655 3.752029 3.734422 39 H 3.712565 3.898031 2.124243 3.552349 4.882935 40 H 5.155584 5.039705 3.415712 5.651987 6.463826 41 H 5.584112 5.719298 3.413944 5.321588 6.972914 42 H 4.942926 2.859631 3.754541 6.230469 5.511279 43 H 4.934081 5.325243 7.128362 5.814120 3.485649 44 H 6.436582 4.442722 4.782301 7.211627 7.009789 45 H 6.334684 6.778834 8.536776 6.902082 4.844274 46 H 4.531228 5.256222 6.165969 4.509243 3.695565 47 H 8.270662 8.661502 10.351777 8.615415 6.853903 48 H 7.004952 7.550484 8.521541 6.865093 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614472 6.742101 0.000000 19 C 1.380241 2.780110 7.969038 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406294 4.185139 6.825088 4.135118 4.807181 22 C 6.627504 7.217564 1.368473 7.980939 8.490256 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881475 7.711512 1.466544 9.225513 9.080089 25 C 4.523845 4.143229 7.337638 5.119468 4.774750 26 C 9.087276 9.062008 2.503306 10.448240 10.429209 27 C 8.078028 7.488780 2.473294 9.367085 8.854564 28 C 10.277136 10.048685 3.768773 11.628331 11.426178 29 C 9.392942 8.650087 3.749522 10.663404 10.002949 30 C 10.419193 9.869274 4.258907 11.731130 11.237921 31 C 11.761272 11.082831 5.685944 13.057204 12.439422 32 H 2.761581 3.824074 4.306195 3.977807 4.789467 33 H 4.117273 4.454045 3.617694 5.440106 5.704793 34 H 2.947995 4.202082 4.637329 4.235026 5.204263 35 H 4.566858 3.786206 4.039147 5.583864 4.947032 36 H 3.394630 2.931288 5.316831 4.169740 3.784822 37 H 4.568004 4.564963 4.303031 5.521085 5.514584 38 H 3.952280 2.851355 4.887850 4.999296 4.159769 39 H 3.342426 1.079659 6.515749 3.859715 2.143328 40 H 2.146653 3.858921 8.633357 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345641 4.694943 7.053611 4.010615 5.209749 43 H 7.539527 8.249233 2.209788 8.884448 9.510186 44 H 5.392103 4.657546 8.076711 5.859188 5.171165 45 H 9.207902 9.452197 2.733508 10.575124 10.796866 46 H 7.318993 6.535665 2.657483 8.560256 7.886874 47 H 11.204506 11.073732 4.641904 12.566108 12.451259 48 H 9.732095 8.733726 4.614226 10.944545 10.048991 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762288 8.797955 0.000000 24 C 7.878634 2.532867 9.734282 0.000000 25 C 2.085930 7.652754 5.207256 8.105144 0.000000 26 C 8.906053 3.021462 11.032087 1.398743 9.206043 27 C 8.104523 3.763971 9.682252 1.398494 7.992056 28 C 9.983161 4.400940 12.126404 2.417226 10.079468 29 C 9.272765 4.943524 10.907311 2.417659 8.979758 30 C 10.153807 5.204284 12.074625 2.792578 9.980322 31 C 11.406296 6.607973 13.338717 4.219635 11.089707 32 H 4.768567 4.223063 4.824147 5.677383 5.909252 33 H 3.240423 3.776868 6.089424 4.642068 3.879257 34 H 2.643292 4.396715 5.189311 5.919788 4.126105 35 H 6.313283 4.840981 5.711861 4.818375 6.491317 36 H 5.974586 5.788533 4.304068 6.340348 6.423946 37 H 6.864761 4.694061 5.912770 5.331785 7.509855 38 H 3.744696 5.587382 5.047735 5.585475 3.223563 39 H 4.672155 7.181945 3.363874 7.314771 4.223426 40 H 4.584980 8.497384 2.156069 9.953558 5.815353 41 H 5.639976 9.352898 2.136454 9.738875 5.285526 42 H 1.077142 6.814452 4.892871 8.220944 3.142381 43 H 7.503662 1.076251 9.764926 2.938962 8.436282 44 H 3.126614 8.501033 5.733572 8.715853 1.076988 45 H 9.008556 2.724169 11.278813 2.156087 9.527783 46 H 7.515447 4.023439 8.777914 2.138731 7.299459 47 H 10.822108 5.060439 13.114489 3.397067 10.976509 48 H 9.635859 5.881505 11.055463 3.397677 9.127445 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782023 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799906 6.114931 8.060057 7.489065 8.365823 33 H 5.695700 4.976630 6.799543 6.207749 7.024859 34 H 6.917454 6.425363 8.151066 7.736823 8.517330 35 H 6.166125 4.570928 7.090880 5.750987 6.917345 36 H 7.647279 6.265132 8.686729 7.492895 8.623348 37 H 6.512497 5.468074 7.586735 6.707392 7.675660 38 H 6.887006 5.273287 7.747530 6.349572 7.517239 39 H 8.693790 6.914045 9.572501 7.983137 9.260666 40 H 11.119434 10.201019 12.348093 11.524704 12.538561 41 H 11.113124 9.380839 12.035423 10.449442 11.737698 42 H 9.182989 8.602645 10.339704 9.826509 10.637156 43 H 2.913316 4.307056 4.246295 5.305734 5.284609 44 H 9.819617 8.462309 10.591187 9.341242 10.375248 45 H 1.080781 3.393615 2.125945 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142075 3.388078 47 H 2.140758 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398751 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341822 3.322678 0.000000 34 H 9.886278 2.565252 1.773228 0.000000 35 H 8.152826 3.051508 4.234178 4.681997 0.000000 36 H 9.892003 2.505135 4.715659 4.516769 1.771068 37 H 8.973389 2.479929 4.891430 4.823020 1.768440 38 H 8.688042 4.021713 2.538023 3.479884 3.448041 39 H 10.405983 4.269869 4.487342 4.652016 3.446324 40 H 13.891148 4.515132 6.118418 4.702038 6.468358 41 H 12.874692 5.757692 6.553060 6.206227 5.492546 42 H 11.936058 4.685962 3.633575 2.541754 6.704938 43 H 6.618130 5.157119 4.593328 5.157135 5.899038 44 H 11.396607 6.843624 4.765997 5.174036 7.100773 45 H 4.570970 6.836617 5.865769 6.895538 6.650263 46 H 4.586520 5.539868 4.525068 5.958848 3.686452 47 H 2.666467 8.938915 7.668159 8.969822 8.116837 48 H 2.667200 8.010811 6.718946 8.293419 5.949786 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929492 4.789102 0.000000 39 H 3.046434 4.599175 2.390656 0.000000 40 H 4.994786 6.192357 5.970185 4.938495 0.000000 41 H 4.430778 6.196519 4.715918 2.495081 4.285203 42 H 6.209626 6.989634 4.556360 5.338303 4.225025 43 H 6.830805 5.667532 6.562405 8.233622 9.334855 44 H 7.100691 8.264436 3.741257 4.581362 6.583595 45 H 7.981725 6.759249 7.385280 9.195595 11.159091 46 H 5.409092 4.818875 4.404845 5.906578 9.444311 47 H 9.681165 8.514778 8.760301 10.623411 13.249248 48 H 7.713985 7.088193 6.465837 7.962794 11.861806 41 42 43 44 45 41 H 0.000000 42 H 6.128569 0.000000 43 H 10.391714 7.461006 0.000000 44 H 5.482541 4.154860 9.288117 0.000000 45 H 11.553759 9.165530 2.252265 10.218865 0.000000 46 H 8.366626 8.073770 4.772876 7.742259 4.281011 47 H 13.082154 11.133663 4.696163 11.495988 2.449880 48 H 10.389616 10.275812 6.323415 9.379364 4.943205 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.475631 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896759 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937685375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539444789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3196 511. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000546 -0.000003422 -0.000002013 2 9 0.000000334 -0.000003704 -0.000001051 3 9 0.000000542 -0.000000257 -0.000000767 4 8 -0.000000104 0.000001308 0.000000679 5 7 -0.000000708 -0.000002030 0.000002858 6 7 0.000000296 0.000000221 -0.000001451 7 7 -0.000000842 -0.000000455 0.000003925 8 7 -0.000001086 -0.000002707 0.000005253 9 7 -0.000000402 0.000005352 0.000000872 10 6 0.000000279 -0.000000137 -0.000000267 11 6 0.000000463 -0.000000675 -0.000001966 12 6 -0.000000275 -0.000001654 0.000001439 13 6 0.000000008 -0.000000311 -0.000000121 14 6 0.000000794 0.000000904 -0.000003421 15 6 0.000000602 -0.000001025 -0.000001807 16 6 -0.000000084 -0.000002064 -0.000000699 17 6 -0.000000106 0.000001279 -0.000000167 18 6 0.000000026 -0.000000683 -0.000001374 19 6 0.000000733 -0.000001952 -0.000000803 20 6 0.000000019 0.000001342 -0.000000149 21 6 -0.000000940 -0.000002904 0.000003962 22 6 0.000000586 -0.000002507 -0.000001492 23 6 -0.000000274 -0.000000334 -0.000001052 24 6 0.000000438 0.000000717 -0.000000734 25 6 -0.000001456 -0.000000496 0.000005432 26 6 0.000000146 -0.000000021 -0.000000759 27 6 0.000000000 0.000002679 -0.000000638 28 6 0.000000043 0.000001135 -0.000000169 29 6 -0.000000368 0.000003818 0.000000085 30 6 -0.000000084 0.000003116 -0.000000062 31 6 -0.000000133 0.000004605 0.000000499 32 1 0.000000587 -0.000001983 -0.000002536 33 1 -0.000000401 -0.000001687 0.000001793 34 1 -0.000000045 -0.000003468 0.000000593 35 1 0.000000624 0.000002332 -0.000002718 36 1 0.000000865 0.000001372 -0.000003390 37 1 0.000001116 0.000000775 -0.000004678 38 1 -0.000000619 0.000001472 0.000001931 39 1 -0.000000122 0.000002655 0.000000379 40 1 0.000000379 -0.000003324 -0.000001385 41 1 -0.000000090 0.000002687 -0.000000053 42 1 -0.000000573 -0.000004557 0.000002909 43 1 0.000000546 -0.000003458 -0.000001648 44 1 -0.000001525 0.000000354 0.000006306 45 1 0.000000325 -0.000001491 -0.000001249 46 1 0.000000028 0.000003139 -0.000000285 47 1 0.000000154 0.000000695 -0.000000422 48 1 -0.000000243 0.000005349 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000070 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 DE= -5.00D-12 DEPred=-2.42D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00122 0.00251 0.00305 0.00335 0.00616 Eigenvalues --- 0.00731 0.01000 0.01372 0.01523 0.01601 Eigenvalues --- 0.01793 0.01875 0.01954 0.02120 0.02127 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02235 Eigenvalues --- 0.02238 0.02245 0.02257 0.02286 0.02297 Eigenvalues --- 0.02309 0.02317 0.02327 0.02339 0.02493 Eigenvalues --- 0.02518 0.02557 0.03135 0.03797 0.03994 Eigenvalues --- 0.04801 0.04933 0.05222 0.05614 0.05675 Eigenvalues --- 0.05767 0.06025 0.06189 0.06464 0.06644 Eigenvalues --- 0.07793 0.08332 0.08550 0.09266 0.12567 Eigenvalues --- 0.14903 0.15338 0.15644 0.15982 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16034 Eigenvalues --- 0.16056 0.16064 0.16143 0.16833 0.17087 Eigenvalues --- 0.18406 0.19600 0.20793 0.22000 0.22286 Eigenvalues --- 0.22859 0.22879 0.23342 0.24055 0.24195 Eigenvalues --- 0.24516 0.24748 0.24935 0.24979 0.25078 Eigenvalues --- 0.25237 0.25730 0.26044 0.27318 0.27529 Eigenvalues --- 0.29165 0.29516 0.29615 0.30867 0.32371 Eigenvalues --- 0.32662 0.33178 0.33762 0.34914 0.34972 Eigenvalues --- 0.35028 0.35115 0.35379 0.35588 0.35883 Eigenvalues --- 0.35937 0.35981 0.36007 0.36013 0.36053 Eigenvalues --- 0.36151 0.36301 0.36484 0.36511 0.36591 Eigenvalues --- 0.37202 0.41756 0.42794 0.42946 0.43499 Eigenvalues --- 0.43892 0.44743 0.45657 0.46050 0.46570 Eigenvalues --- 0.47149 0.47399 0.47799 0.48153 0.48419 Eigenvalues --- 0.48756 0.49264 0.49651 0.50560 0.52791 Eigenvalues --- 0.53684 0.53901 0.56316 0.57131 0.61142 Eigenvalues --- 0.65738 0.66205 1.29027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.65532298D-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: 0.47125 0.52875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003690 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 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86563 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 -0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04799 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 -0.00000 0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 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0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 -0.00000 0.00000 -0.00000 -0.00159 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 0.000037 0.000004 NO Predicted change in Energy=-2.993033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575590 2.602842 2 9 0 -3.555522 -0.939210 1.736260 3 9 0 -6.925956 -0.954091 -1.501485 4 8 0 -0.782206 0.310145 -1.217506 5 7 0 -2.177671 1.986193 0.806243 6 7 0 1.561676 -1.046288 0.238706 7 7 0 -1.968585 2.726227 -0.303376 8 7 0 -3.789738 3.459418 0.799846 9 7 0 8.652819 0.785370 -1.743775 10 6 0 -1.501967 -0.187018 -0.117407 11 6 0 -0.865043 -1.549571 0.272166 12 6 0 -1.372000 0.812379 1.051571 13 6 0 -2.968246 -0.396564 -0.486173 14 6 0 -0.773322 -2.476907 -0.936306 15 6 0 0.490032 -1.368819 0.889337 16 6 0 -3.929121 -0.765153 0.447852 17 6 0 -3.408111 -0.224603 -1.795767 18 6 0 2.653997 -0.937599 1.067521 19 6 0 -5.261121 -0.958820 0.142347 20 6 0 -4.735914 -0.409040 -2.155708 21 6 0 -3.272573 2.426759 1.439588 22 6 0 2.394061 -1.187717 2.387594 23 6 0 -5.639508 -0.773206 -1.175264 24 6 0 3.949912 -0.572971 0.485798 25 6 0 -2.960315 3.596861 -0.258783 26 6 0 5.119903 -0.547937 1.251943 27 6 0 4.023282 -0.240710 -0.870670 28 6 0 6.329634 -0.198245 0.684514 29 6 0 5.228551 0.109699 -1.449175 30 6 0 6.390553 0.133358 -0.673022 31 6 0 7.638648 0.493268 -1.263966 32 1 0 -1.521597 -1.989187 1.023945 33 1 0 -0.327895 1.109794 1.131724 34 1 0 -1.694875 0.379516 1.993347 35 1 0 -0.095315 -2.053734 -1.672953 36 1 0 -1.753102 -2.610038 -1.391973 37 1 0 -0.396274 -3.451817 -0.632679 38 1 0 -1.016355 1.248825 -1.307187 39 1 0 -2.679271 0.054725 -2.541711 40 1 0 -5.972492 -1.239955 0.903172 41 1 0 -5.070490 -0.274776 -3.173319 42 1 0 -3.641628 1.975382 2.345287 43 1 0 3.068410 -1.165620 3.226093 44 1 0 -3.080725 4.355183 -1.013999 45 1 0 5.090442 -0.809576 2.300163 46 1 0 3.118802 -0.260885 -1.459973 47 1 0 7.229050 -0.182697 1.282668 48 1 0 5.277294 0.366057 -2.497570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524672 4.239919 6.278902 0.000000 5 N 4.943223 3.364727 6.042937 2.975234 0.000000 6 N 2.557740 5.332903 8.664679 3.074776 4.847757 7 N 5.856291 4.484854 6.289334 2.842636 1.350046 8 N 7.009563 4.503294 5.883116 4.799258 2.183849 9 N 9.330413 12.811261 15.677457 9.461632 11.191250 10 C 3.789579 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123266 6.343115 2.384226 3.809181 12 C 3.546210 2.881776 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153042 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979312 4.287149 16 C 5.207229 1.352726 3.580033 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245426 9.918446 4.311114 5.653480 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348904 4.101441 2.349760 4.126652 4.588562 21 C 5.786581 3.390844 5.781631 4.212141 1.339416 22 C 1.711089 5.990286 10.101595 5.032793 5.785767 23 C 7.458874 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617699 11.062507 5.106279 6.648254 25 C 6.974695 4.991032 6.162936 4.057808 2.083522 26 C 4.695919 8.697738 12.363213 6.455182 7.737896 27 C 4.961599 8.045015 10.990571 4.849376 6.798746 28 C 6.066681 9.968526 13.455875 7.379323 8.784123 29 C 6.276377 9.402507 12.201083 6.018558 7.966194 30 C 6.750103 10.289774 13.386497 7.195567 8.890201 31 C 8.173335 11.677448 14.638270 8.422973 10.142717 32 H 2.790244 2.397227 6.054446 3.295108 4.035031 33 H 3.243304 3.870589 7.397826 2.522840 2.072603 34 H 3.182721 2.295025 6.430907 3.338766 2.055168 35 H 4.383064 4.983766 6.920714 2.503433 5.177222 36 H 4.821984 3.978219 5.432548 3.082296 5.112509 37 H 3.909385 4.680375 7.044871 3.826660 5.900493 38 H 5.133771 4.527409 6.309832 0.971590 2.521696 39 H 6.389510 4.478477 4.487105 2.327577 3.897560 40 H 6.933891 2.574146 2.602535 5.817144 4.981776 41 H 8.296690 5.180788 2.588291 4.749392 5.414545 42 H 5.646885 2.978788 5.845193 4.862387 2.124133 43 H 2.443595 6.793184 11.058123 6.062236 6.581106 44 H 7.928733 5.984977 6.573570 4.656923 3.121043 45 H 4.426277 8.665304 12.604255 6.936553 7.929286 46 H 4.887393 7.431193 10.068735 3.950028 6.183665 47 H 6.765477 10.820585 14.446826 8.406782 9.665271 48 H 7.096329 9.881684 12.314800 6.193483 8.313635 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892929 12.978357 0.000000 10 C 3.201730 2.956232 4.401334 10.330067 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566770 2.419630 3.593833 10.407290 1.543436 13 C 4.633334 3.283985 4.146962 11.748518 1.526391 14 C 2.979855 5.376044 6.881347 10.007327 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074037 4.241501 12.865168 2.558287 17 C 5.432589 3.606502 4.522705 12.103254 2.540016 18 C 1.375469 6.055679 7.805583 6.845281 4.386282 19 C 6.824038 4.961757 4.702989 14.149112 3.846347 20 C 6.767491 4.573744 4.959387 13.448214 3.829148 21 C 6.072408 2.197268 1.320271 12.451623 3.520100 22 C 2.308807 6.449260 7.896593 7.754569 4.738720 23 C 7.343768 5.146056 5.023725 14.388292 4.310675 24 C 2.447194 6.821739 8.732753 5.378979 5.498710 25 C 6.500363 1.320424 1.351861 12.040538 4.057647 26 C 3.733093 7.961522 9.779825 4.820117 6.771598 27 C 2.817654 6.710217 8.804820 4.821593 5.576618 28 C 4.863265 8.853751 10.760738 3.501610 7.872559 29 C 4.198954 7.743245 9.879688 3.502704 6.867424 30 C 5.053797 8.759840 10.810658 2.586403 7.918537 31 C 6.446537 9.909983 11.986049 1.159346 9.237328 32 H 3.318468 4.919015 5.906098 10.903081 2.133281 33 H 3.002773 2.713712 4.197051 9.435410 2.149534 34 H 3.964443 3.294982 3.911355 11.009340 2.193959 35 H 2.723050 5.313465 7.082255 9.197574 2.807672 36 H 4.011506 5.450431 6.766850 10.951518 2.749294 37 H 3.221715 6.383481 7.831532 10.053575 3.485251 38 H 3.782006 2.024128 4.125284 9.690115 1.926924 39 H 5.189275 3.556985 4.898069 11.383620 2.705870 40 H 7.565892 5.763474 5.182587 15.000267 4.704876 41 H 7.498185 5.183088 5.600944 13.838234 4.699006 42 H 6.375151 3.221530 2.147717 13.011148 3.913947 43 H 3.347980 7.278389 8.620432 7.726032 5.746739 44 H 7.231670 2.096506 2.143625 12.286260 4.891619 45 H 4.093633 8.313254 9.966587 5.620304 7.049262 46 H 2.434545 6.011826 8.165498 5.639196 4.812426 47 H 5.827073 9.776189 11.615155 3.481900 8.842562 48 H 4.825738 7.930174 10.131777 3.483991 7.206209 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847735 4.481990 17 C 3.535403 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389913 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792732 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468619 6.135046 4.768924 2.429588 23 C 5.049090 5.067987 2.784303 5.161343 6.495274 24 C 4.917640 5.528295 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635918 8.274183 6.575671 4.716040 27 C 5.187958 5.823494 7.003827 5.292664 4.105376 28 C 7.332086 7.776327 9.373388 7.633566 5.959291 29 C 6.545844 7.093290 8.268685 6.555611 5.487095 30 C 7.507949 7.980759 9.375651 7.629148 6.285988 31 C 8.879507 9.308884 10.672533 8.926956 7.694595 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008211 35 H 2.151777 4.155425 3.522554 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882935 40 H 5.155587 5.039705 3.415712 5.652000 6.463824 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942930 2.859630 3.754563 6.230482 5.511269 43 H 4.934081 5.325249 7.128365 5.814116 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334680 6.778856 8.536785 6.902062 4.844271 46 H 4.531229 5.256144 6.165942 4.509280 3.695566 47 H 8.270659 8.661505 10.351782 8.615405 6.853902 48 H 7.004954 7.550412 8.521516 6.865125 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185165 6.825069 4.135130 4.807210 22 C 6.627502 7.217568 1.368473 7.980936 8.490257 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711511 1.466544 9.225507 9.080089 25 C 4.523834 4.143239 7.337636 5.119457 4.774758 26 C 9.087275 9.062013 2.503305 10.448238 10.429214 27 C 8.078011 7.488769 2.473293 9.367072 8.854557 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392924 8.650075 3.749522 10.663390 10.002941 30 C 10.419182 9.869270 4.258907 11.731120 11.237919 31 C 11.761259 11.082825 5.685944 13.057194 12.439419 32 H 2.761579 3.824064 4.306196 3.977803 4.789457 33 H 4.117273 4.454048 3.617681 5.440106 5.704796 34 H 2.947995 4.202085 4.637309 4.235027 5.204267 35 H 4.566872 3.786214 4.039142 5.583879 4.947042 36 H 3.394646 2.931280 5.316830 4.169756 3.784819 37 H 4.568010 4.564958 4.303037 5.521090 5.514579 38 H 3.952274 2.851349 4.887859 4.999288 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402396 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694975 7.053583 4.010641 5.209788 43 H 7.539525 8.249237 2.209788 8.884444 9.510188 44 H 5.392089 4.657551 8.076714 5.859171 5.171167 45 H 9.207907 9.452208 2.733507 10.575127 10.796874 46 H 7.318968 6.535645 2.657482 8.560237 7.886860 47 H 11.204506 11.073740 4.641905 12.566109 12.451266 48 H 9.732072 8.733708 4.614226 10.944527 10.048979 21 22 23 24 25 21 C 0.000000 22 C 6.787775 0.000000 23 C 4.762311 8.797954 0.000000 24 C 7.878603 2.532867 9.734280 0.000000 25 C 2.085930 7.652766 5.207254 8.105130 0.000000 26 C 8.906047 3.021463 11.032089 1.398743 9.206061 27 C 8.104454 3.763970 9.682243 1.398494 7.991995 28 C 9.983144 4.400940 12.126405 2.417226 10.079473 29 C 9.272692 4.943522 10.907302 2.417659 8.979691 30 C 10.153758 5.204282 12.074620 2.792578 9.980289 31 C 11.406241 6.607972 13.338712 4.219634 11.089666 32 H 4.768570 4.223064 4.824139 5.677384 5.909250 33 H 3.240418 3.776877 6.089426 4.642042 3.879259 34 H 2.643291 4.396708 5.189315 5.919760 4.126104 35 H 6.313295 4.840973 5.711875 4.818374 6.491326 36 H 5.974601 5.788530 4.304075 6.340350 6.423946 37 H 6.864768 4.694057 5.912770 5.331799 7.509857 38 H 3.744705 5.587403 5.047727 5.585477 3.223570 39 H 4.672183 7.181950 3.363874 7.314772 4.223444 40 H 4.584986 8.497379 2.156068 9.953551 5.815337 41 H 5.640009 9.352900 2.136455 9.738877 5.285540 42 H 1.077141 6.814435 4.892907 8.220905 3.142381 43 H 7.503656 1.076251 9.764925 2.938961 8.436297 44 H 3.126614 8.501050 5.733563 8.715845 1.076988 45 H 9.008578 2.724171 11.278818 2.156087 9.527832 46 H 7.515354 4.023436 8.777899 2.138731 7.299364 47 H 10.822106 5.060440 13.114493 3.397067 10.976534 48 H 9.635763 5.881503 11.055450 3.397677 9.127347 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489068 8.365824 33 H 5.695702 4.976563 6.799533 6.207682 7.024818 34 H 6.917445 6.425309 8.151049 7.736768 8.517292 35 H 6.166112 4.570947 7.090871 5.751005 6.917349 36 H 7.647270 6.265148 8.686723 7.492911 8.623353 37 H 6.512490 5.468119 7.586736 6.707437 7.675684 38 H 6.887028 5.273253 7.747544 6.349537 7.517228 39 H 8.693798 6.914035 9.572507 7.983126 9.260664 40 H 11.119432 10.201006 12.348088 11.524689 12.538551 41 H 11.113131 9.380834 12.035429 10.449437 11.737699 42 H 9.182971 8.602574 10.339675 9.826433 10.637099 43 H 2.913318 4.307053 4.246295 5.305730 5.284607 44 H 9.819642 8.462251 10.591200 9.341177 10.375219 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341776 3.322683 0.000000 34 H 9.886237 2.565252 1.773227 0.000000 35 H 8.152832 3.051509 4.234172 4.681992 0.000000 36 H 9.892010 2.505137 4.715656 4.516770 1.771068 37 H 8.973415 2.479928 4.891430 4.823016 1.768440 38 H 8.688027 4.021712 2.538030 3.479887 3.448042 39 H 10.405979 4.269859 4.487345 4.652019 3.446327 40 H 13.891137 4.515131 6.118418 4.702040 6.468375 41 H 12.874693 5.757680 6.553064 6.206232 5.492555 42 H 11.935995 4.685967 3.633567 2.541751 6.704951 43 H 6.618127 5.157120 4.593340 5.157130 5.899030 44 H 11.396571 6.843620 4.766000 5.174035 7.100782 45 H 4.570971 6.836613 5.865799 6.895550 6.650237 46 H 4.586521 5.539872 4.524971 5.958776 3.686491 47 H 2.666466 8.938914 7.668164 8.969816 8.116822 48 H 2.667200 8.010816 6.718859 8.293351 5.949816 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046416 4.599164 2.390652 0.000000 40 H 4.994805 6.192365 5.970177 4.938494 0.000000 41 H 4.430769 6.196510 4.715911 2.495081 4.285203 42 H 6.209648 6.989642 4.556370 5.338334 4.225047 43 H 6.830802 5.667526 6.562429 8.233629 9.334849 44 H 7.100687 8.264437 3.741263 4.581376 6.583573 45 H 7.981706 6.759220 7.385321 9.195608 11.159092 46 H 5.409121 4.818944 4.404780 5.906557 9.444293 47 H 9.681154 8.514768 8.760326 10.623421 13.249247 48 H 7.714010 7.088254 6.465780 7.962776 11.861788 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391717 7.460987 0.000000 44 H 5.482549 4.154861 9.288139 0.000000 45 H 11.553769 9.165537 2.252271 10.218923 0.000000 46 H 8.366615 8.073679 4.772871 7.742164 4.281011 47 H 13.082164 11.133648 4.696165 11.496022 2.449881 48 H 10.389608 10.275717 6.323411 9.379264 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941689641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543449160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2376 715. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000638 -0.000003397 -0.000002022 2 9 0.000000404 -0.000003671 -0.000000994 3 9 0.000000303 -0.000000281 -0.000000901 4 8 -0.000000138 0.000001350 0.000000582 5 7 -0.000000983 -0.000001994 0.000003389 6 7 0.000000280 0.000000175 -0.000001419 7 7 -0.000000712 -0.000000172 0.000003857 8 7 -0.000001078 -0.000002767 0.000005278 9 7 -0.000000426 0.000005412 0.000000893 10 6 0.000000040 -0.000000395 0.000000009 11 6 0.000000477 -0.000000724 -0.000002067 12 6 -0.000000243 -0.000002036 0.000001293 13 6 0.000000157 -0.000000349 -0.000000142 14 6 0.000000794 0.000001073 -0.000003291 15 6 0.000000646 -0.000001008 -0.000001853 16 6 0.000000027 -0.000002011 -0.000000836 17 6 -0.000000059 0.000001352 -0.000000122 18 6 0.000000119 -0.000000613 -0.000001377 19 6 0.000000348 -0.000002001 -0.000001091 20 6 -0.000000108 0.000001358 -0.000000217 21 6 -0.000000870 -0.000002977 0.000003594 22 6 0.000000437 -0.000002543 -0.000001459 23 6 0.000000208 -0.000000338 -0.000000528 24 6 0.000000222 0.000000706 -0.000000899 25 6 -0.000001504 -0.000000479 0.000005314 26 6 0.000000331 0.000000031 -0.000000743 27 6 0.000000058 0.000002640 -0.000000510 28 6 0.000000107 0.000001296 -0.000000607 29 6 0.000000046 0.000003823 0.000000203 30 6 -0.000000100 0.000003172 -0.000000031 31 6 -0.000000418 0.000004369 0.000000607 32 1 0.000000677 -0.000001972 -0.000002555 33 1 -0.000000331 -0.000001694 0.000001702 34 1 -0.000000084 -0.000003363 0.000000732 35 1 0.000000592 0.000002303 -0.000002714 36 1 0.000000797 0.000001339 -0.000003447 37 1 0.000001129 0.000000752 -0.000004678 38 1 -0.000000548 0.000001567 0.000001936 39 1 -0.000000119 0.000002660 0.000000296 40 1 0.000000479 -0.000003326 -0.000001381 41 1 -0.000000065 0.000002705 -0.000000046 42 1 -0.000000556 -0.000004502 0.000002922 43 1 0.000000519 -0.000003464 -0.000001611 44 1 -0.000001563 0.000000355 0.000006357 45 1 0.000000322 -0.000001463 -0.000001171 46 1 -0.000000023 0.000003102 -0.000000333 47 1 0.000000059 0.000000705 -0.000000396 48 1 -0.000000289 0.000005292 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000057 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= 1.23D-11 DEPred=-2.99D-11 R=-4.10D-01 Trust test=-4.10D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00076 0.00216 0.00310 0.00397 0.00610 Eigenvalues --- 0.00738 0.01003 0.01388 0.01519 0.01605 Eigenvalues --- 0.01808 0.01873 0.01953 0.02120 0.02127 Eigenvalues --- 0.02180 0.02189 0.02206 0.02226 0.02235 Eigenvalues --- 0.02237 0.02249 0.02257 0.02286 0.02298 Eigenvalues --- 0.02308 0.02317 0.02327 0.02341 0.02495 Eigenvalues --- 0.02519 0.02559 0.03161 0.03811 0.04013 Eigenvalues --- 0.04775 0.04936 0.05228 0.05616 0.05676 Eigenvalues --- 0.05768 0.06031 0.06221 0.06620 0.06864 Eigenvalues --- 0.07806 0.08310 0.08509 0.09313 0.12736 Eigenvalues --- 0.14956 0.15469 0.15659 0.15986 0.15998 Eigenvalues --- 0.16001 0.16003 0.16009 0.16016 0.16035 Eigenvalues --- 0.16063 0.16108 0.16147 0.16883 0.17087 Eigenvalues --- 0.18456 0.19827 0.20872 0.21995 0.22359 Eigenvalues --- 0.22879 0.22976 0.23390 0.24115 0.24245 Eigenvalues --- 0.24555 0.24744 0.24954 0.24977 0.25083 Eigenvalues --- 0.25351 0.25729 0.26052 0.27354 0.27588 Eigenvalues --- 0.29268 0.29627 0.29708 0.31079 0.32361 Eigenvalues --- 0.32744 0.33205 0.33774 0.34924 0.34972 Eigenvalues --- 0.35032 0.35120 0.35373 0.35643 0.35880 Eigenvalues --- 0.35941 0.35980 0.36000 0.36011 0.36057 Eigenvalues --- 0.36145 0.36318 0.36486 0.36513 0.36647 Eigenvalues --- 0.37396 0.41819 0.42922 0.42980 0.43427 Eigenvalues --- 0.43955 0.44944 0.45716 0.46154 0.46682 Eigenvalues --- 0.47202 0.47419 0.47870 0.48180 0.48433 Eigenvalues --- 0.48907 0.49595 0.49673 0.50524 0.52922 Eigenvalues --- 0.53632 0.53900 0.56413 0.57243 0.61414 Eigenvalues --- 0.65691 0.66189 1.29028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.88439227D-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: 0.58463 0.41537 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.379589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575571 2.602844 2 9 0 -3.555526 -0.939225 1.736255 3 9 0 -6.925950 -0.954097 -1.501499 4 8 0 -0.782205 0.310160 -1.217496 5 7 0 -2.177684 1.986192 0.806256 6 7 0 1.561679 -1.046285 0.238704 7 7 0 -1.968592 2.726236 -0.303356 8 7 0 -3.789761 3.459407 0.799853 9 7 0 8.652829 0.785336 -1.743787 10 6 0 -1.501969 -0.187011 -0.117402 11 6 0 -0.865040 -1.549565 0.272167 12 6 0 -1.372010 0.812381 1.051582 13 6 0 -2.968245 -0.396561 -0.486173 14 6 0 -0.773318 -2.476896 -0.936307 15 6 0 0.490035 -1.368810 0.889337 16 6 0 -3.929121 -0.765160 0.447847 17 6 0 -3.408107 -0.224592 -1.795767 18 6 0 2.654000 -0.937591 1.067520 19 6 0 -5.261120 -0.958831 0.142337 20 6 0 -4.735909 -0.409032 -2.155713 21 6 0 -3.272595 2.426747 1.439593 22 6 0 2.394063 -1.187700 2.387594 23 6 0 -5.639503 -0.773209 -1.175274 24 6 0 3.949917 -0.572971 0.485795 25 6 0 -2.960328 3.596863 -0.258766 26 6 0 5.119904 -0.547917 1.251944 27 6 0 4.023291 -0.240737 -0.870680 28 6 0 6.329636 -0.198233 0.684513 29 6 0 5.228562 0.109663 -1.449186 30 6 0 6.390560 0.133341 -0.673029 31 6 0 7.638657 0.493242 -1.263976 32 1 0 -1.521592 -1.989185 1.023945 33 1 0 -0.327906 1.109799 1.131740 34 1 0 -1.694886 0.379512 1.993354 35 1 0 -0.095314 -2.053718 -1.672955 36 1 0 -1.753098 -2.610030 -1.391974 37 1 0 -0.396265 -3.451805 -0.632685 38 1 0 -1.016355 1.248839 -1.307171 39 1 0 -2.679267 0.054744 -2.541707 40 1 0 -5.972492 -1.239975 0.903158 41 1 0 -5.070483 -0.274761 -3.173324 42 1 0 -3.641655 1.975362 2.345286 43 1 0 3.068412 -1.165601 3.226093 44 1 0 -3.080736 4.355189 -1.013979 45 1 0 5.090440 -0.809533 2.300170 46 1 0 3.118814 -0.260926 -1.459986 47 1 0 7.229050 -0.182670 1.282671 48 1 0 5.277309 0.365999 -2.497587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524663 4.239919 6.278902 0.000000 5 N 4.943214 3.364730 6.042936 2.975234 0.000000 6 N 2.557740 5.332908 8.664679 3.074777 4.847769 7 N 5.856279 4.484860 6.289340 2.842638 1.350046 8 N 7.009555 4.503296 5.883105 4.799255 2.183849 9 N 9.330414 12.811273 15.677458 9.461641 11.191281 10 C 3.789574 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123264 6.343115 2.384225 3.809181 12 C 3.546201 2.881777 6.362776 2.397667 1.444690 13 C 4.969316 2.361899 4.123732 2.411028 2.823628 14 C 3.953805 4.153035 6.363430 2.801218 4.992787 15 C 1.744155 4.155523 7.802879 2.979309 4.287151 16 C 5.207230 1.352726 3.580032 3.719242 3.281148 17 C 6.196123 3.606606 3.604718 2.741481 3.629329 18 C 2.534165 6.245432 9.918447 4.311112 5.653489 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588559 21 C 5.786575 3.390844 5.781620 4.212138 1.339416 22 C 1.711089 5.990291 10.101597 5.032786 5.785766 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617707 11.062508 5.106280 6.648270 25 C 6.974684 4.991038 6.162936 4.057807 2.083522 26 C 4.695918 8.697744 12.363213 6.455178 7.737902 27 C 4.961600 8.045027 10.990574 4.849388 6.798781 28 C 6.066681 9.968533 13.455875 7.379322 8.784135 29 C 6.276378 9.402520 12.201085 6.018571 7.966232 30 C 6.750104 10.289785 13.386499 7.195573 8.890228 31 C 8.173336 11.677460 14.638272 8.422980 10.142746 32 H 2.790245 2.397224 6.054450 3.295108 4.035030 33 H 3.243290 3.870590 7.397825 2.522840 2.072603 34 H 3.182715 2.295026 6.430906 3.338766 2.055168 35 H 4.383069 4.983760 6.920705 2.503433 5.177221 36 H 4.821987 3.978209 5.432542 3.082301 5.112509 37 H 3.909393 4.680370 7.044869 3.826661 5.900493 38 H 5.133758 4.527411 6.309834 0.971590 2.521696 39 H 6.389507 4.478478 4.487105 2.327577 3.897555 40 H 6.933895 2.574146 2.602535 5.817144 4.981778 41 H 8.296690 5.180788 2.588291 4.749392 5.414541 42 H 5.646883 2.978784 5.845176 4.862383 2.124133 43 H 2.443595 6.793189 11.058126 6.062228 6.581104 44 H 7.928721 5.984984 6.573573 4.656923 3.121043 45 H 4.426277 8.665306 12.604254 6.936544 7.929280 46 H 4.887394 7.431208 10.068739 3.950049 6.183711 47 H 6.765477 10.820591 14.446825 8.406779 9.665277 48 H 7.096329 9.881700 12.314803 6.193501 8.313683 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018123 2.251947 0.000000 9 N 7.587458 10.892957 12.978397 0.000000 10 C 3.201734 2.956235 4.401331 10.330078 0.000000 11 C 2.478584 4.453260 5.824280 10.005282 1.553703 12 C 3.566783 2.419630 3.593833 10.407315 1.543436 13 C 4.633336 3.283990 4.146956 11.748525 1.526391 14 C 2.979851 5.376047 6.881342 10.007319 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501969 4.074043 4.241497 12.865177 2.558287 17 C 5.432589 3.606505 4.522693 12.103257 2.540017 18 C 1.375469 6.055683 7.805594 6.845281 4.386284 19 C 6.824040 4.961763 4.702984 14.149119 3.846347 20 C 6.767491 4.573748 4.959374 13.448215 3.829148 21 C 6.072420 2.197268 1.320271 12.451661 3.520097 22 C 2.308807 6.449253 7.896594 7.754569 4.738718 23 C 7.343769 5.146061 5.023715 14.388295 4.310675 24 C 2.447194 6.821750 8.732772 5.378979 5.498715 25 C 6.500373 1.320424 1.351861 12.040572 4.057647 26 C 3.733094 7.961521 9.779834 4.820117 6.771599 27 C 2.817654 6.710250 8.804858 4.821593 5.576631 28 C 4.863266 8.853756 10.760754 3.501610 7.872562 29 C 4.198954 7.743281 9.879732 3.502703 6.867438 30 C 5.053797 8.759862 10.810690 2.586403 7.918545 31 C 6.446538 9.910009 11.986086 1.159346 9.237338 32 H 3.318468 4.919017 5.906095 10.903080 2.133281 33 H 3.002789 2.713710 4.197052 9.435440 2.149534 34 H 3.964456 3.294982 3.911355 11.009366 2.193959 35 H 2.723048 5.313466 7.082250 9.197568 2.807671 36 H 4.011503 5.450436 6.766843 10.951511 2.749294 37 H 3.221707 6.383483 7.831528 10.053557 3.485251 38 H 3.782008 2.024130 4.125281 9.690128 1.926925 39 H 5.189275 3.556985 4.898056 11.383621 2.705870 40 H 7.565894 5.763481 5.182584 15.000274 4.704875 41 H 7.498184 5.183090 5.600929 13.838233 4.699006 42 H 6.375165 3.221530 2.147717 13.011188 3.913943 43 H 3.347980 7.278380 8.620433 7.726032 5.746736 44 H 7.231678 2.096506 2.143625 12.286294 4.891620 45 H 4.093634 8.313239 9.966582 5.620304 7.049258 46 H 2.434544 6.011874 8.165547 5.639196 4.812445 47 H 5.827074 9.776188 11.615164 3.481900 8.842563 48 H 4.825737 7.930224 10.131833 3.483991 7.206227 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389922 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858844 5.813938 20 C 4.709462 4.805663 2.431492 4.633048 6.124050 21 C 4.792730 2.523679 3.431075 5.994748 5.372748 22 C 3.902273 4.468619 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161338 6.495275 24 C 4.917640 5.528310 6.988334 5.287367 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146773 6.635925 8.274183 6.575672 4.716041 27 C 5.187958 5.823523 7.003835 5.292653 4.105376 28 C 7.332087 7.776338 9.373390 7.633565 5.959291 29 C 6.545844 7.093320 8.268694 6.555600 5.487095 30 C 7.507950 7.980781 9.375657 7.629142 6.285989 31 C 8.879508 9.308908 10.672539 8.926948 7.694595 32 H 1.090641 2.805692 2.628633 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621315 34 H 2.715229 1.085615 2.893404 4.194195 3.008216 35 H 2.151777 4.155427 3.522549 1.086930 2.716076 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216872 2.425016 2.681652 3.752027 3.734428 39 H 3.712561 3.898033 2.124242 3.552344 4.882934 40 H 5.155585 5.039705 3.415712 5.651992 6.463825 41 H 5.584109 5.719301 3.413945 5.321585 6.972913 42 H 4.942926 2.859630 3.754552 6.230474 5.511274 43 H 4.934081 5.325247 7.128364 5.814118 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009793 45 H 6.334681 6.778852 8.536782 6.902068 4.844272 46 H 4.531229 5.256183 6.165954 4.509262 3.695566 47 H 8.270660 8.661511 10.351782 8.615407 6.853902 48 H 7.004953 7.550450 8.521528 6.865109 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406297 4.185154 6.825082 4.135123 4.807198 22 C 6.627505 7.217566 1.368473 7.980939 8.490257 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881473 7.711511 1.466544 9.225511 9.080088 25 C 4.523837 4.143235 7.337642 5.119460 4.774755 26 C 9.087278 9.062011 2.503306 10.448241 10.429212 27 C 8.078020 7.488774 2.473294 9.367078 8.854559 28 C 10.277136 10.048688 3.768773 11.628332 11.426181 29 C 9.392934 8.650080 3.749522 10.663397 10.002944 30 C 10.419189 9.869272 4.258907 11.731126 11.237919 31 C 11.761267 11.082828 5.685944 13.057200 12.439420 32 H 2.761579 3.824069 4.306196 3.977804 4.789461 33 H 4.117273 4.454047 3.617692 5.440106 5.704795 34 H 2.947995 4.202083 4.637321 4.235026 5.204265 35 H 4.566865 3.786209 4.039142 5.583871 4.947036 36 H 3.394637 2.931282 5.316829 4.169746 3.784818 37 H 4.568006 4.564959 4.303032 5.521086 5.514580 38 H 3.952277 2.851351 4.887857 4.999291 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633355 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345650 4.694961 7.053599 4.010628 5.209771 43 H 7.539528 8.249235 2.209788 8.884448 9.510187 44 H 5.392093 4.657549 8.076718 5.859177 5.171166 45 H 9.207907 9.452204 2.733508 10.575127 10.796871 46 H 7.318980 6.535653 2.657483 8.560245 7.886865 47 H 11.204509 11.073737 4.641905 12.566111 12.451264 48 H 9.732084 8.733716 4.614226 10.944535 10.048984 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762300 8.797955 0.000000 24 C 7.878624 2.532867 9.734281 0.000000 25 C 2.085930 7.652762 5.207254 8.105144 0.000000 26 C 8.906058 3.021462 11.032089 1.398743 9.206063 27 C 8.104492 3.763971 9.682247 1.398494 7.992030 28 C 9.983162 4.400940 12.126406 2.417226 10.079483 29 C 9.272733 4.943523 10.907306 2.417659 8.979731 30 C 10.153790 5.204283 12.074623 2.792578 9.980316 31 C 11.406276 6.607973 13.338715 4.219634 11.089697 32 H 4.768566 4.223064 4.824143 5.677383 5.909250 33 H 3.240420 3.776875 6.089426 4.642060 3.879258 34 H 2.643291 4.396713 5.189313 5.919777 4.126104 35 H 6.313290 4.840975 5.711867 4.818372 6.491324 36 H 5.974593 5.788531 4.304070 6.340347 6.423946 37 H 6.864764 4.694059 5.912768 5.331790 7.509857 38 H 3.744703 5.587394 5.047730 5.585479 3.223569 39 H 4.672172 7.181947 3.363874 7.314771 4.223437 40 H 4.584981 8.497383 2.156068 9.953556 5.815341 41 H 5.639995 9.352899 2.136454 9.738876 5.285534 42 H 1.077141 6.814444 4.892891 8.220929 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436291 44 H 3.126614 8.501044 5.733566 8.715857 1.076988 45 H 9.008576 2.724170 11.278817 2.156087 9.527819 46 H 7.515401 4.023438 8.777905 2.138731 7.299413 47 H 10.822118 5.060440 13.114492 3.397067 10.976535 48 H 9.635815 5.881504 11.055456 3.397677 9.127402 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114933 8.060057 7.489067 8.365823 33 H 5.695709 4.976600 6.799546 6.207719 7.024845 34 H 6.917455 6.425337 8.151063 7.736798 8.517315 35 H 6.166115 4.570936 7.090872 5.750995 6.917344 36 H 7.647272 6.265139 8.686723 7.492901 8.623348 37 H 6.512489 5.468096 7.586731 6.707414 7.675669 38 H 6.887022 5.273272 7.747542 6.349557 7.517238 39 H 8.693794 6.914039 9.572504 7.983130 9.260664 40 H 11.119435 10.201013 12.348093 11.524697 12.538557 41 H 11.113127 9.380835 12.035426 10.449438 11.737697 42 H 9.182987 8.602612 10.339697 9.826474 10.637134 43 H 2.913317 4.307054 4.246294 5.305731 5.284607 44 H 9.819641 8.462286 10.591206 9.341217 10.375245 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341805 3.322681 0.000000 34 H 9.886261 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234177 4.681993 0.000000 36 H 9.892004 2.505136 4.715658 4.516768 1.771068 37 H 8.973399 2.479928 4.891431 4.823017 1.768440 38 H 8.688039 4.021712 2.538028 3.479886 3.448042 39 H 10.405980 4.269864 4.487344 4.652017 3.446325 40 H 13.891144 4.515131 6.118418 4.702039 6.468366 41 H 12.874692 5.757685 6.553062 6.206230 5.492550 42 H 11.936033 4.685962 3.633570 2.541752 6.704944 43 H 6.618128 5.157120 4.593336 5.157134 5.899033 44 H 11.396601 6.843621 4.765999 5.174036 7.100781 45 H 4.570970 6.836615 5.865793 6.895550 6.650245 46 H 4.586521 5.539870 4.525020 5.958811 3.686472 47 H 2.666466 8.938914 7.668171 8.969825 8.116825 48 H 2.667199 8.010814 6.718905 8.293386 5.949800 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789102 0.000000 39 H 3.046424 4.599168 2.390652 0.000000 40 H 4.994794 6.192359 5.970180 4.938494 0.000000 41 H 4.430771 6.196512 4.715913 2.495081 4.285203 42 H 6.209636 6.989636 4.556367 5.338320 4.225035 43 H 6.830803 5.667529 6.562418 8.233625 9.334854 44 H 7.100689 8.264438 3.741262 4.581371 6.583580 45 H 7.981712 6.759229 7.385306 9.195602 11.159094 46 H 5.409107 4.818912 4.404811 5.906565 9.444301 47 H 9.681156 8.514767 8.760320 10.623417 13.249250 48 H 7.713997 7.088225 6.465810 7.962783 11.861797 41 42 43 44 45 41 H 0.000000 42 H 6.128593 0.000000 43 H 10.391715 7.460997 0.000000 44 H 5.482546 4.154860 9.288130 0.000000 45 H 11.553764 9.165542 2.252269 10.218907 0.000000 46 H 8.366618 8.073724 4.772873 7.742213 4.281011 47 H 13.082159 11.133665 4.696164 11.496020 2.449881 48 H 10.389610 10.275767 6.323412 9.379320 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938202145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539961617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3315 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3315 2794. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000601 -0.000003393 -0.000002174 2 9 0.000000347 -0.000003665 -0.000001018 3 9 0.000000237 -0.000000293 -0.000000882 4 8 -0.000000197 0.000001482 0.000000630 5 7 -0.000000520 -0.000001876 0.000002855 6 7 0.000000398 0.000000249 -0.000001374 7 7 -0.000001108 -0.000000293 0.000004063 8 7 -0.000001251 -0.000002303 0.000005118 9 7 -0.000000341 0.000005451 0.000000863 10 6 0.000000052 -0.000000320 -0.000000104 11 6 0.000000516 -0.000000654 -0.000001981 12 6 -0.000000271 -0.000001915 0.000001380 13 6 0.000000060 -0.000000329 -0.000000374 14 6 0.000000783 0.000001014 -0.000003315 15 6 0.000000367 -0.000001143 -0.000001721 16 6 0.000000309 -0.000002006 -0.000000693 17 6 -0.000000050 0.000001323 -0.000000023 18 6 0.000000415 -0.000000587 -0.000001259 19 6 0.000000314 -0.000002025 -0.000000894 20 6 0.000000087 0.000001386 -0.000000222 21 6 -0.000000828 -0.000003164 0.000003735 22 6 0.000000518 -0.000002510 -0.000001686 23 6 0.000000105 -0.000000286 -0.000000882 24 6 0.000000227 0.000000679 -0.000000774 25 6 -0.000001201 -0.000000746 0.000005330 26 6 0.000000130 -0.000000011 -0.000000879 27 6 -0.000000015 0.000002603 -0.000000302 28 6 0.000000016 0.000001168 -0.000000256 29 6 -0.000000255 0.000003850 0.000000010 30 6 -0.000000106 0.000003149 0.000000076 31 6 -0.000000196 0.000004436 0.000000480 32 1 0.000000689 -0.000001960 -0.000002579 33 1 -0.000000397 -0.000001699 0.000001719 34 1 -0.000000078 -0.000003405 0.000000753 35 1 0.000000610 0.000002312 -0.000002740 36 1 0.000000819 0.000001346 -0.000003435 37 1 0.000001132 0.000000746 -0.000004680 38 1 -0.000000528 0.000001414 0.000001948 39 1 -0.000000185 0.000002616 0.000000365 40 1 0.000000394 -0.000003340 -0.000001319 41 1 -0.000000071 0.000002683 -0.000000012 42 1 -0.000000647 -0.000004586 0.000003137 43 1 0.000000502 -0.000003460 -0.000001640 44 1 -0.000001589 0.000000350 0.000006380 45 1 0.000000355 -0.000001477 -0.000001247 46 1 0.000000005 0.000003145 -0.000000359 47 1 0.000000105 0.000000687 -0.000000426 48 1 -0.000000258 0.000005356 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001937 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 0.000000041 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= 9.55D-12 DEPred=-1.38D-11 R=-6.92D-01 Trust test=-6.92D-01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00106 0.00257 0.00299 0.00343 0.00617 Eigenvalues --- 0.00729 0.01004 0.01370 0.01529 0.01602 Eigenvalues --- 0.01797 0.01876 0.01955 0.02120 0.02128 Eigenvalues --- 0.02180 0.02188 0.02205 0.02225 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02286 0.02299 Eigenvalues --- 0.02311 0.02318 0.02327 0.02339 0.02490 Eigenvalues --- 0.02519 0.02559 0.03133 0.03818 0.03988 Eigenvalues --- 0.04817 0.04935 0.05219 0.05618 0.05675 Eigenvalues --- 0.05768 0.06028 0.06177 0.06430 0.06620 Eigenvalues --- 0.07759 0.08330 0.08566 0.09261 0.12552 Eigenvalues --- 0.14878 0.15317 0.15641 0.15980 0.15996 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16036 Eigenvalues --- 0.16061 0.16075 0.16145 0.16855 0.17088 Eigenvalues --- 0.18383 0.19640 0.20640 0.21995 0.22284 Eigenvalues --- 0.22851 0.22861 0.23358 0.24058 0.24206 Eigenvalues --- 0.24505 0.24752 0.24932 0.24979 0.25078 Eigenvalues --- 0.25317 0.25730 0.26047 0.27300 0.27502 Eigenvalues --- 0.29170 0.29538 0.29620 0.30823 0.32397 Eigenvalues --- 0.32676 0.33163 0.33756 0.34913 0.34972 Eigenvalues --- 0.35029 0.35113 0.35374 0.35592 0.35883 Eigenvalues --- 0.35940 0.35984 0.36009 0.36010 0.36051 Eigenvalues --- 0.36152 0.36303 0.36485 0.36510 0.36620 Eigenvalues --- 0.37142 0.41771 0.42908 0.42946 0.43635 Eigenvalues --- 0.43885 0.44714 0.45636 0.46075 0.46581 Eigenvalues --- 0.47159 0.47403 0.47809 0.48158 0.48418 Eigenvalues --- 0.48779 0.49283 0.49631 0.50552 0.52782 Eigenvalues --- 0.53665 0.53878 0.56371 0.57041 0.61040 Eigenvalues --- 0.65750 0.66157 1.29015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.32095929D-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: 0.45370 0.54630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 0.00000 0.00000 0.00380 D86 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05226 0.00000 0.00001 0.00000 0.00001 -3.05225 D90 0.08924 0.00000 0.00001 0.00000 0.00001 0.08925 D91 0.09307 0.00000 0.00001 0.00000 0.00001 0.09308 D92 -3.04862 0.00000 0.00001 0.00000 0.00001 -3.04861 D93 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D103 0.00298 -0.00000 0.00000 -0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13166 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D107 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.111476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575578 2.602844 2 9 0 -3.555524 -0.939218 1.736257 3 9 0 -6.925953 -0.954094 -1.501494 4 8 0 -0.782205 0.310153 -1.217500 5 7 0 -2.177678 1.986193 0.806251 6 7 0 1.561678 -1.046286 0.238705 7 7 0 -1.968588 2.726232 -0.303365 8 7 0 -3.789752 3.459411 0.799848 9 7 0 8.652824 0.785351 -1.743783 10 6 0 -1.501968 -0.187014 -0.117404 11 6 0 -0.865041 -1.549567 0.272167 12 6 0 -1.372006 0.812380 1.051577 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773320 -2.476901 -0.936305 15 6 0 0.490033 -1.368814 0.889338 16 6 0 -3.929121 -0.765157 0.447849 17 6 0 -3.408108 -0.224597 -1.795767 18 6 0 2.653999 -0.937595 1.067521 19 6 0 -5.261120 -0.958826 0.142341 20 6 0 -4.735910 -0.409035 -2.155711 21 6 0 -3.272587 2.426752 1.439589 22 6 0 2.394062 -1.187707 2.387595 23 6 0 -5.639505 -0.773208 -1.175270 24 6 0 3.949915 -0.572971 0.485797 25 6 0 -2.960322 3.596862 -0.258774 26 6 0 5.119904 -0.547928 1.251943 27 6 0 4.023287 -0.240723 -0.870675 28 6 0 6.329636 -0.198241 0.684512 29 6 0 5.228556 0.109681 -1.449181 30 6 0 6.390557 0.133349 -0.673026 31 6 0 7.638653 0.493253 -1.263972 32 1 0 -1.521594 -1.989185 1.023947 33 1 0 -0.327901 1.109797 1.131734 34 1 0 -1.694882 0.379514 1.993352 35 1 0 -0.095315 -2.053725 -1.672953 36 1 0 -1.753100 -2.610034 -1.391972 37 1 0 -0.396269 -3.451810 -0.632681 38 1 0 -1.016354 1.248833 -1.307178 39 1 0 -2.679268 0.054736 -2.541709 40 1 0 -5.972492 -1.239966 0.903164 41 1 0 -5.070486 -0.274768 -3.173322 42 1 0 -3.641646 1.975370 2.345284 43 1 0 3.068412 -1.165608 3.226093 44 1 0 -3.080731 4.355186 -1.013989 45 1 0 5.090442 -0.809557 2.300166 46 1 0 3.118807 -0.260904 -1.459979 47 1 0 7.229052 -0.182687 1.282667 48 1 0 5.277301 0.366029 -2.497579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524667 4.239919 6.278902 0.000000 5 N 4.943218 3.364729 6.042936 2.975234 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847764 7 N 5.856284 4.484858 6.289338 2.842637 1.350046 8 N 7.009559 4.503295 5.883108 4.799256 2.183849 9 N 9.330413 12.811268 15.677457 9.461636 11.191268 10 C 3.789576 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546205 2.881777 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953803 4.153037 6.363432 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979310 4.287150 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245430 9.918446 4.311113 5.653486 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588560 21 C 5.786578 3.390843 5.781623 4.212139 1.339416 22 C 1.711089 5.990289 10.101597 5.032789 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617704 11.062508 5.106279 6.648264 25 C 6.974689 4.991035 6.162935 4.057807 2.083522 26 C 4.695919 8.697743 12.363213 6.455179 7.737901 27 C 4.961599 8.045021 10.990572 4.849382 6.798764 28 C 6.066681 9.968531 13.455875 7.379322 8.784132 29 C 6.276377 9.402514 12.201083 6.018564 7.966214 30 C 6.750104 10.289780 13.386497 7.195570 8.890216 31 C 8.173335 11.677455 14.638270 8.422976 10.142733 32 H 2.790245 2.397225 6.054449 3.295108 4.035030 33 H 3.243296 3.870590 7.397825 2.522840 2.072603 34 H 3.182718 2.295026 6.430906 3.338766 2.055168 35 H 4.383067 4.983763 6.920708 2.503433 5.177222 36 H 4.821986 3.978213 5.432544 3.082300 5.112509 37 H 3.909389 4.680372 7.044869 3.826660 5.900493 38 H 5.133763 4.527410 6.309833 0.971590 2.521696 39 H 6.389509 4.478478 4.487105 2.327577 3.897557 40 H 6.933894 2.574146 2.602535 5.817144 4.981777 41 H 8.296690 5.180788 2.588291 4.749392 5.414543 42 H 5.646885 2.978784 5.845180 4.862384 2.124133 43 H 2.443595 6.793187 11.058125 6.062231 6.581106 44 H 7.928726 5.984981 6.573572 4.656923 3.121043 45 H 4.426277 8.665307 12.604255 6.936549 7.929286 46 H 4.887393 7.431200 10.068736 3.950038 6.183688 47 H 6.765477 10.820590 14.446825 8.406780 9.665277 48 H 7.096329 9.881692 12.314800 6.193492 8.313660 6 7 8 9 10 6 N 0.000000 7 N 5.195047 0.000000 8 N 7.018119 2.251947 0.000000 9 N 7.587457 10.892944 12.978380 0.000000 10 C 3.201732 2.956234 4.401332 10.330073 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566778 2.419630 3.593833 10.407304 1.543436 13 C 4.633335 3.283988 4.146957 11.748521 1.526391 14 C 2.979853 5.376046 6.881344 10.007322 2.538722 15 C 1.294515 4.923085 6.452622 8.843353 2.525520 16 C 5.501968 4.074041 4.241497 12.865173 2.558287 17 C 5.432589 3.606504 4.522696 12.103255 2.540017 18 C 1.375469 6.055681 7.805590 6.845281 4.386283 19 C 6.824039 4.961761 4.702984 14.149115 3.846347 20 C 6.767491 4.573747 4.959377 13.448214 3.829148 21 C 6.072415 2.197268 1.320271 12.451645 3.520098 22 C 2.308807 6.449256 7.896595 7.754569 4.738719 23 C 7.343768 5.146059 5.023718 14.388293 4.310675 24 C 2.447194 6.821745 8.732765 5.378979 5.498713 25 C 6.500369 1.320424 1.351861 12.040557 4.057647 26 C 3.733093 7.961522 9.779833 4.820117 6.771599 27 C 2.817654 6.710233 8.804840 4.821593 5.576625 28 C 4.863265 8.853755 10.760750 3.501610 7.872561 29 C 4.198954 7.743263 9.879712 3.502703 6.867431 30 C 5.053797 8.759852 10.810677 2.586403 7.918541 31 C 6.446537 9.909997 11.986070 1.159346 9.237333 32 H 3.318468 4.919017 5.906095 10.903081 2.133281 33 H 3.002783 2.713711 4.197052 9.435427 2.149534 34 H 3.964451 3.294982 3.911355 11.009355 2.193959 35 H 2.723049 5.313466 7.082251 9.197570 2.807671 36 H 4.011504 5.450435 6.766845 10.951514 2.749294 37 H 3.221710 6.383482 7.831529 10.053565 3.485251 38 H 3.782007 2.024129 4.125281 9.690121 1.926925 39 H 5.189275 3.556985 4.898060 11.383619 2.705870 40 H 7.565893 5.763479 5.182584 15.000270 4.704875 41 H 7.498184 5.183090 5.600933 13.838232 4.699006 42 H 6.375159 3.221530 2.147717 13.011172 3.913944 43 H 3.347980 7.278384 8.620434 7.726032 5.746737 44 H 7.231674 2.096506 2.143625 12.286279 4.891620 45 H 4.093634 8.313248 9.966589 5.620304 7.049260 46 H 2.434544 6.011849 8.165522 5.639196 4.812435 47 H 5.827074 9.776190 11.615164 3.481900 8.842563 48 H 4.825738 7.930199 10.131806 3.483991 7.206218 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847731 4.481991 17 C 3.535404 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389918 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858846 5.813937 20 C 4.709462 4.805664 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431076 5.994749 5.372747 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161340 6.495275 24 C 4.917640 5.528304 6.988332 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146773 6.635924 8.274184 6.575671 4.716040 27 C 5.187958 5.823509 7.003831 5.292658 4.105376 28 C 7.332086 7.776335 9.373389 7.633565 5.959291 29 C 6.545844 7.093306 8.268689 6.555605 5.487095 30 C 7.507949 7.980772 9.375654 7.629144 6.285988 31 C 8.879507 9.308898 10.672536 8.926951 7.694595 32 H 1.090641 2.805693 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715228 1.085615 2.893405 4.194195 3.008214 35 H 2.151777 4.155426 3.522551 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752026 3.734429 39 H 3.712560 3.898034 2.124242 3.552343 4.882934 40 H 5.155586 5.039705 3.415712 5.651995 6.463825 41 H 5.584109 5.719302 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754555 6.230476 5.511272 43 H 4.934081 5.325248 7.128365 5.814117 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009793 45 H 6.334681 6.778856 8.536784 6.902064 4.844271 46 H 4.531229 5.256164 6.165947 4.509272 3.695566 47 H 8.270660 8.661510 10.351782 8.615405 6.853902 48 H 7.004954 7.550432 8.521522 6.865117 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614469 6.742101 0.000000 19 C 1.380241 2.780109 7.969035 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185157 6.825077 4.135124 4.807201 22 C 6.627504 7.217567 1.368473 7.980938 8.490257 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881471 7.711511 1.466544 9.225509 9.080088 25 C 4.523836 4.143236 7.337640 5.119459 4.774756 26 C 9.087278 9.062012 2.503306 10.448240 10.429213 27 C 8.078015 7.488770 2.473294 9.367075 8.854557 28 C 10.277135 10.048688 3.768773 11.628331 11.426181 29 C 9.392929 8.650077 3.749522 10.663393 10.002942 30 C 10.419186 9.869271 4.258907 11.731123 11.237918 31 C 11.761263 11.082826 5.685944 13.057197 12.439418 32 H 2.761579 3.824067 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617688 5.440106 5.704796 34 H 2.947995 4.202084 4.637316 4.235027 5.204266 35 H 4.566868 3.786211 4.039142 5.583874 4.947039 36 H 3.394640 2.931281 5.316830 4.169750 3.784818 37 H 4.568008 4.564959 4.303034 5.521087 5.514579 38 H 3.952276 2.851351 4.887857 4.999290 4.159764 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345652 4.694965 7.053594 4.010631 5.209775 43 H 7.539527 8.249236 2.209788 8.884447 9.510188 44 H 5.392092 4.657550 8.076716 5.859174 5.171166 45 H 9.207908 9.452206 2.733507 10.575128 10.796873 46 H 7.318974 6.535648 2.657482 8.560240 7.886861 47 H 11.204509 11.073738 4.641905 12.566110 12.451265 48 H 9.732078 8.733711 4.614226 10.944530 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878616 2.532867 9.734280 0.000000 25 C 2.085930 7.652764 5.207254 8.105138 0.000000 26 C 8.906056 3.021462 11.032089 1.398743 9.206064 27 C 8.104475 3.763970 9.682245 1.398495 7.992013 28 C 9.983156 4.400940 12.126405 2.417226 10.079480 29 C 9.272715 4.943523 10.907303 2.417659 8.979712 30 C 10.153777 5.204283 12.074621 2.792578 9.980304 31 C 11.406262 6.607972 13.338713 4.219634 11.089683 32 H 4.768567 4.223064 4.824141 5.677384 5.909250 33 H 3.240419 3.776877 6.089426 4.642053 3.879258 34 H 2.643291 4.396712 5.189314 5.919770 4.126104 35 H 6.313291 4.840974 5.711870 4.818373 6.491325 36 H 5.974595 5.788531 4.304072 6.340348 6.423945 37 H 6.864765 4.694058 5.912769 5.331794 7.509857 38 H 3.744703 5.587397 5.047729 5.585477 3.223569 39 H 4.672175 7.181948 3.363874 7.314771 4.223439 40 H 4.584982 8.497382 2.156068 9.953554 5.815339 41 H 5.640000 9.352899 2.136454 9.738876 5.285536 42 H 1.077141 6.814442 4.892895 8.220920 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436294 44 H 3.126614 8.501047 5.733565 8.715852 1.076988 45 H 9.008581 2.724171 11.278818 2.156087 9.527828 46 H 7.515378 4.023437 8.777901 2.138731 7.299388 47 H 10.822116 5.060440 13.114493 3.397067 10.976537 48 H 9.635790 5.881504 11.055452 3.397676 9.127375 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365824 33 H 5.695708 4.976583 6.799542 6.207702 7.024834 34 H 6.917452 6.425324 8.151058 7.736784 8.517305 35 H 6.166113 4.570941 7.090871 5.751000 6.917346 36 H 7.647271 6.265144 8.686722 7.492906 8.623350 37 H 6.512488 5.468107 7.586732 6.707425 7.675676 38 H 6.887025 5.273262 7.747543 6.349546 7.517233 39 H 8.693796 6.914036 9.572505 7.983127 9.260663 40 H 11.119434 10.201009 12.348091 11.524693 12.538555 41 H 11.113129 9.380834 12.035427 10.449436 11.737697 42 H 9.182983 8.602595 10.339691 9.826456 10.637120 43 H 2.913317 4.307053 4.246295 5.305730 5.284607 44 H 9.819643 8.462269 10.591205 9.341197 10.375233 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341793 3.322682 0.000000 34 H 9.886251 2.565251 1.773227 0.000000 35 H 8.152829 3.051509 4.234175 4.681993 0.000000 36 H 9.892006 2.505137 4.715657 4.516769 1.771068 37 H 8.973406 2.479928 4.891431 4.823016 1.768440 38 H 8.688033 4.021712 2.538028 3.479886 3.448042 39 H 10.405979 4.269862 4.487345 4.652018 3.446326 40 H 13.891141 4.515131 6.118418 4.702039 6.468369 41 H 12.874691 5.757683 6.553063 6.206231 5.492552 42 H 11.936018 4.685963 3.633569 2.541752 6.704946 43 H 6.618128 5.157120 4.593338 5.157133 5.899031 44 H 11.396587 6.843620 4.765999 5.174036 7.100781 45 H 4.570970 6.836614 5.865799 6.895553 6.650240 46 H 4.586521 5.539871 4.524997 5.958794 3.686482 47 H 2.666466 8.938914 7.668170 8.969823 8.116823 48 H 2.667199 8.010815 6.718883 8.293369 5.949808 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046420 4.599167 2.390652 0.000000 40 H 4.994798 6.192361 5.970178 4.938494 0.000000 41 H 4.430770 6.196511 4.715913 2.495081 4.285202 42 H 6.209639 6.989637 4.556368 5.338324 4.225037 43 H 6.830803 5.667528 6.562422 8.233627 9.334853 44 H 7.100688 8.264438 3.741262 4.581373 6.583577 45 H 7.981708 6.759223 7.385314 9.195605 11.159094 46 H 5.409114 4.818928 4.404794 5.906559 9.444296 47 H 9.681154 8.514766 8.760323 10.623418 13.249250 48 H 7.714004 7.088240 6.465794 7.962778 11.861792 41 42 43 44 45 41 H 0.000000 42 H 6.128598 0.000000 43 H 10.391716 7.460995 0.000000 44 H 5.482547 4.154861 9.288134 0.000000 45 H 11.553766 9.165545 2.252270 10.218917 0.000000 46 H 8.366615 8.073702 4.772872 7.742188 4.281011 47 H 13.082161 11.133662 4.696165 11.496023 2.449881 48 H 10.389607 10.275744 6.323411 9.379292 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939983441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541742917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3128 2852. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000612 -0.000003371 -0.000002228 2 9 0.000000347 -0.000003685 -0.000000991 3 9 0.000000190 -0.000000308 -0.000000892 4 8 -0.000000249 0.000001538 0.000000642 5 7 -0.000000366 -0.000001744 0.000002544 6 7 0.000000388 0.000000211 -0.000001415 7 7 -0.000001259 -0.000000204 0.000004244 8 7 -0.000001416 -0.000002136 0.000005055 9 7 -0.000000246 0.000005466 0.000000819 10 6 0.000000032 -0.000000312 -0.000000125 11 6 0.000000577 -0.000000671 -0.000001954 12 6 -0.000000271 -0.000001925 0.000001402 13 6 0.000000058 -0.000000322 -0.000000515 14 6 0.000000770 0.000001021 -0.000003301 15 6 0.000000242 -0.000001156 -0.000001660 16 6 0.000000483 -0.000001968 -0.000000671 17 6 -0.000000061 0.000001327 0.000000019 18 6 0.000000593 -0.000000542 -0.000001158 19 6 0.000000190 -0.000002073 -0.000000862 20 6 0.000000185 0.000001412 -0.000000207 21 6 -0.000000844 -0.000003306 0.000003841 22 6 0.000000488 -0.000002500 -0.000001749 23 6 0.000000132 -0.000000262 -0.000000977 24 6 0.000000204 0.000000670 -0.000000751 25 6 -0.000000920 -0.000000968 0.000005272 26 6 0.000000104 0.000000026 -0.000000935 27 6 -0.000000015 0.000002570 -0.000000241 28 6 -0.000000012 0.000001205 -0.000000328 29 6 -0.000000156 0.000003833 0.000000019 30 6 0.000000021 0.000003168 0.000000066 31 6 -0.000000467 0.000004359 0.000000598 32 1 0.000000702 -0.000001961 -0.000002592 33 1 -0.000000419 -0.000001712 0.000001716 34 1 -0.000000092 -0.000003406 0.000000787 35 1 0.000000607 0.000002315 -0.000002745 36 1 0.000000819 0.000001344 -0.000003439 37 1 0.000001134 0.000000748 -0.000004683 38 1 -0.000000497 0.000001379 0.000001950 39 1 -0.000000222 0.000002613 0.000000400 40 1 0.000000381 -0.000003359 -0.000001291 41 1 -0.000000080 0.000002685 0.000000016 42 1 -0.000000702 -0.000004619 0.000003217 43 1 0.000000491 -0.000003462 -0.000001644 44 1 -0.000001618 0.000000372 0.000006401 45 1 0.000000351 -0.000001443 -0.000001246 46 1 -0.000000002 0.000003122 -0.000000387 47 1 0.000000076 0.000000711 -0.000000430 48 1 -0.000000263 0.000005318 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000057 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= -3.27D-11 DEPred=-7.11D-12 R= 4.60D+00 Trust test= 4.60D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00086 0.00211 0.00307 0.00395 0.00607 Eigenvalues --- 0.00742 0.01003 0.01392 0.01525 0.01604 Eigenvalues --- 0.01805 0.01874 0.01953 0.02121 0.02127 Eigenvalues --- 0.02180 0.02189 0.02206 0.02227 0.02235 Eigenvalues --- 0.02238 0.02248 0.02257 0.02286 0.02299 Eigenvalues --- 0.02309 0.02317 0.02327 0.02340 0.02494 Eigenvalues --- 0.02520 0.02560 0.03151 0.03811 0.04007 Eigenvalues --- 0.04789 0.04936 0.05242 0.05619 0.05675 Eigenvalues --- 0.05769 0.06032 0.06211 0.06596 0.06769 Eigenvalues --- 0.07787 0.08280 0.08495 0.09293 0.12699 Eigenvalues --- 0.14917 0.15398 0.15663 0.15988 0.15998 Eigenvalues --- 0.16002 0.16006 0.16009 0.16019 0.16034 Eigenvalues --- 0.16063 0.16067 0.16151 0.16880 0.17092 Eigenvalues --- 0.18435 0.19724 0.20857 0.21992 0.22356 Eigenvalues --- 0.22862 0.23020 0.23403 0.24091 0.24253 Eigenvalues --- 0.24585 0.24751 0.24958 0.24975 0.25082 Eigenvalues --- 0.25235 0.25726 0.26051 0.27352 0.27587 Eigenvalues --- 0.29198 0.29579 0.29667 0.31182 0.32390 Eigenvalues --- 0.32831 0.33217 0.33844 0.34916 0.34973 Eigenvalues --- 0.35034 0.35124 0.35373 0.35652 0.35898 Eigenvalues --- 0.35939 0.35985 0.36011 0.36027 0.36050 Eigenvalues --- 0.36175 0.36313 0.36485 0.36516 0.36624 Eigenvalues --- 0.37255 0.41893 0.42836 0.42944 0.43672 Eigenvalues --- 0.43835 0.44832 0.45730 0.46175 0.46631 Eigenvalues --- 0.47199 0.47442 0.47917 0.48174 0.48421 Eigenvalues --- 0.48765 0.49332 0.49814 0.50671 0.53084 Eigenvalues --- 0.53831 0.54130 0.56481 0.57122 0.61454 Eigenvalues --- 0.65707 0.66195 1.29120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.46112658D-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: 0.65197 0.34803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 -0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 0.00000 2.69675 A1 1.55957 0.00000 -0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 0.00000 -0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 -0.00000 -0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 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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=-2.483662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575574 2.602844 2 9 0 -3.555525 -0.939223 1.736256 3 9 0 -6.925951 -0.954097 -1.501498 4 8 0 -0.782205 0.310157 -1.217497 5 7 0 -2.177681 1.986193 0.806253 6 7 0 1.561679 -1.046285 0.238705 7 7 0 -1.968591 2.726233 -0.303361 8 7 0 -3.789756 3.459411 0.799850 9 7 0 8.652826 0.785343 -1.743786 10 6 0 -1.501969 -0.187012 -0.117402 11 6 0 -0.865041 -1.549566 0.272167 12 6 0 -1.372009 0.812381 1.051580 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773319 -2.476898 -0.936306 15 6 0 0.490034 -1.368812 0.889338 16 6 0 -3.929121 -0.765160 0.447848 17 6 0 -3.408107 -0.224595 -1.795766 18 6 0 2.654000 -0.937592 1.067521 19 6 0 -5.261120 -0.958830 0.142338 20 6 0 -4.735909 -0.409034 -2.155712 21 6 0 -3.272591 2.426751 1.439591 22 6 0 2.394063 -1.187703 2.387595 23 6 0 -5.639504 -0.773210 -1.175273 24 6 0 3.949916 -0.572971 0.485796 25 6 0 -2.960325 3.596862 -0.258771 26 6 0 5.119904 -0.547924 1.251943 27 6 0 4.023289 -0.240728 -0.870677 28 6 0 6.329637 -0.198239 0.684512 29 6 0 5.228558 0.109673 -1.449183 30 6 0 6.390558 0.133345 -0.673028 31 6 0 7.638655 0.493247 -1.263975 32 1 0 -1.521593 -1.989185 1.023947 33 1 0 -0.327904 1.109798 1.131738 34 1 0 -1.694886 0.379513 1.993353 35 1 0 -0.095314 -2.053721 -1.672953 36 1 0 -1.753099 -2.610032 -1.391972 37 1 0 -0.396266 -3.451807 -0.632682 38 1 0 -1.016355 1.248836 -1.307174 39 1 0 -2.679267 0.054740 -2.541708 40 1 0 -5.972492 -1.239972 0.903160 41 1 0 -5.070484 -0.274765 -3.173323 42 1 0 -3.641650 1.975369 2.345286 43 1 0 3.068412 -1.165603 3.226093 44 1 0 -3.080734 4.355187 -1.013985 45 1 0 5.090442 -0.809548 2.300167 46 1 0 3.118810 -0.260912 -1.459982 47 1 0 7.229052 -0.182682 1.282668 48 1 0 5.277304 0.366017 -2.497583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524664 4.239919 6.278902 0.000000 5 N 4.943216 3.364731 6.042937 2.975234 0.000000 6 N 2.557740 5.332907 8.664679 3.074776 4.847767 7 N 5.856281 4.484860 6.289339 2.842636 1.350046 8 N 7.009558 4.503299 5.883110 4.799255 2.183849 9 N 9.330413 12.811271 15.677457 9.461638 11.191275 10 C 3.789575 2.866874 5.650109 1.405506 2.456124 11 C 2.830834 3.123264 6.343115 2.384225 3.809181 12 C 3.546203 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953804 4.153036 6.363431 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979309 4.287151 16 C 5.207230 1.352726 3.580033 3.719242 3.281149 17 C 6.196123 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245431 9.918447 4.311112 5.653488 19 C 6.516564 2.334526 2.339633 4.849759 4.315268 20 C 7.348905 4.101441 2.349760 4.126652 4.588559 21 C 5.786577 3.390847 5.781624 4.212138 1.339416 22 C 1.711089 5.990291 10.101597 5.032787 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617706 11.062508 5.106280 6.648267 25 C 6.974686 4.991038 6.162937 4.057806 2.083522 26 C 4.695918 8.697744 12.363213 6.455179 7.737903 27 C 4.961599 8.045024 10.990572 4.849384 6.798772 28 C 6.066680 9.968533 13.455875 7.379322 8.784135 29 C 6.276377 9.402517 12.201084 6.018567 7.966223 30 C 6.750103 10.289783 13.386498 7.195571 8.890222 31 C 8.173335 11.677458 14.638270 8.422978 10.142740 32 H 2.790245 2.397224 6.054450 3.295108 4.035030 33 H 3.243292 3.870590 7.397825 2.522840 2.072603 34 H 3.182718 2.295026 6.430906 3.338766 2.055169 35 H 4.383068 4.983761 6.920706 2.503433 5.177221 36 H 4.821987 3.978210 5.432543 3.082301 5.112509 37 H 3.909391 4.680370 7.044869 3.826661 5.900493 38 H 5.133761 4.527411 6.309834 0.971590 2.521695 39 H 6.389508 4.478478 4.487105 2.327577 3.897555 40 H 6.933895 2.574146 2.602535 5.817145 4.981779 41 H 8.296690 5.180788 2.588291 4.749392 5.414542 42 H 5.646884 2.978788 5.845181 4.862384 2.124134 43 H 2.443595 6.793189 11.058126 6.062229 6.581105 44 H 7.928723 5.984984 6.573573 4.656922 3.121043 45 H 4.426277 8.665308 12.604255 6.936547 7.929285 46 H 4.887394 7.431204 10.068736 3.950042 6.183698 47 H 6.765477 10.820591 14.446825 8.406780 9.665279 48 H 7.096329 9.881696 12.314801 6.193496 8.313670 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018121 2.251947 0.000000 9 N 7.587457 10.892951 12.978389 0.000000 10 C 3.201733 2.956234 4.401332 10.330075 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566781 2.419630 3.593833 10.407311 1.543436 13 C 4.633335 3.283988 4.146958 11.748523 1.526391 14 C 2.979852 5.376046 6.881344 10.007320 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501968 4.074042 4.241500 12.865175 2.558287 17 C 5.432589 3.606503 4.522696 12.103256 2.540017 18 C 1.375469 6.055682 7.805592 6.845281 4.386284 19 C 6.824040 4.961762 4.702987 14.149117 3.846348 20 C 6.767491 4.573746 4.959377 13.448214 3.829148 21 C 6.072418 2.197268 1.320271 12.451654 3.520098 22 C 2.308807 6.449255 7.896595 7.754569 4.738718 23 C 7.343768 5.146060 5.023719 14.388294 4.310675 24 C 2.447194 6.821748 8.732769 5.378979 5.498714 25 C 6.500370 1.320424 1.351861 12.040565 4.057646 26 C 3.733093 7.961523 9.779835 4.820117 6.771600 27 C 2.817654 6.710241 8.804848 4.821593 5.576627 28 C 4.863265 8.853757 10.760753 3.501610 7.872562 29 C 4.198954 7.743271 9.879721 3.502704 6.867434 30 C 5.053797 8.759858 10.810684 2.586403 7.918544 31 C 6.446537 9.910004 11.986078 1.159346 9.237336 32 H 3.318468 4.919016 5.906096 10.903080 2.133281 33 H 3.002786 2.713711 4.197052 9.435435 2.149534 34 H 3.964455 3.294982 3.911355 11.009362 2.193959 35 H 2.723048 5.313465 7.082251 9.197569 2.807671 36 H 4.011504 5.450434 6.766845 10.951512 2.749294 37 H 3.221708 6.383482 7.831530 10.053560 3.485251 38 H 3.782008 2.024128 4.125281 9.690125 1.926925 39 H 5.189275 3.556983 4.898059 11.383620 2.705870 40 H 7.565894 5.763480 5.182588 15.000272 4.704876 41 H 7.498184 5.183088 5.600932 13.838231 4.699006 42 H 6.375163 3.221530 2.147717 13.011181 3.913944 43 H 3.347980 7.278382 8.620434 7.726032 5.746737 44 H 7.231675 2.096506 2.143625 12.286286 4.891619 45 H 4.093634 8.313246 9.966588 5.620304 7.049260 46 H 2.434544 6.011859 8.165532 5.639196 4.812439 47 H 5.827073 9.776191 11.615166 3.481900 8.842563 48 H 4.825737 7.930210 10.131817 3.483991 7.206222 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659337 4.389921 5.858013 4.258086 2.213695 19 C 4.437492 4.369107 2.443041 4.858844 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792731 2.523679 3.431077 5.994749 5.372748 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528308 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146773 6.635926 8.274184 6.575671 4.716040 27 C 5.187958 5.823516 7.003833 5.292656 4.105376 28 C 7.332086 7.776338 9.373390 7.633564 5.959291 29 C 6.545844 7.093314 8.268691 6.555602 5.487095 30 C 7.507949 7.980778 9.375656 7.629143 6.285988 31 C 8.879507 9.308904 10.672538 8.926949 7.694595 32 H 1.090641 2.805692 2.628633 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085616 2.893404 4.194195 3.008216 35 H 2.151777 4.155427 3.522549 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216872 2.425016 2.681651 3.752027 3.734428 39 H 3.712561 3.898033 2.124242 3.552344 4.882934 40 H 5.155585 5.039705 3.415712 5.651993 6.463825 41 H 5.584109 5.719301 3.413945 5.321585 6.972913 42 H 4.942928 2.859631 3.754556 6.230477 5.511274 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334681 6.778856 8.536784 6.902065 4.844271 46 H 4.531229 5.256172 6.165950 4.509268 3.695566 47 H 8.270660 8.661512 10.351783 8.615405 6.853902 48 H 7.004953 7.550441 8.521524 6.865113 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185157 6.825080 4.135127 4.807201 22 C 6.627505 7.217566 1.368473 7.980939 8.490257 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881472 7.711511 1.466544 9.225510 9.080088 25 C 4.523838 4.143235 7.337641 5.119461 4.774755 26 C 9.087278 9.062012 2.503305 10.448241 10.429212 27 C 8.078017 7.488771 2.473293 9.367076 8.854557 28 C 10.277136 10.048688 3.768772 11.628331 11.426181 29 C 9.392931 8.650078 3.749522 10.663395 10.002942 30 C 10.419187 9.869271 4.258907 11.731125 11.237918 31 C 11.761265 11.082827 5.685944 13.057199 12.439419 32 H 2.761579 3.824068 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617691 5.440106 5.704795 34 H 2.947995 4.202083 4.637320 4.235026 5.204265 35 H 4.566866 3.786210 4.039142 5.583872 4.947037 36 H 3.394638 2.931282 5.316829 4.169747 3.784818 37 H 4.568007 4.564959 4.303033 5.521086 5.514579 38 H 3.952276 2.851350 4.887858 4.999291 4.159763 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146654 3.858920 8.633355 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345655 4.694965 7.053597 4.010634 5.209776 43 H 7.539528 8.249235 2.209788 8.884448 9.510187 44 H 5.392093 4.657549 8.076717 5.859177 5.171165 45 H 9.207908 9.452205 2.733507 10.575129 10.796872 46 H 7.318976 6.535650 2.657482 8.560242 7.886862 47 H 11.204509 11.073738 4.641904 12.566111 12.451264 48 H 9.732081 8.733713 4.614226 10.944532 10.048981 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762304 8.797956 0.000000 24 C 7.878620 2.532867 9.734281 0.000000 25 C 2.085930 7.652763 5.207255 8.105141 0.000000 26 C 8.906058 3.021462 11.032089 1.398743 9.206064 27 C 8.104482 3.763970 9.682245 1.398494 7.992020 28 C 9.983160 4.400940 12.126406 2.417226 10.079482 29 C 9.272723 4.943523 10.907304 2.417659 8.979720 30 C 10.153784 5.204283 12.074622 2.792578 9.980310 31 C 11.406269 6.607972 13.338713 4.219634 11.089690 32 H 4.768568 4.223064 4.824142 5.677383 5.909250 33 H 3.240419 3.776876 6.089426 4.642058 3.879258 34 H 2.643291 4.396714 5.189313 5.919775 4.126104 35 H 6.313291 4.840975 5.711868 4.818372 6.491324 36 H 5.974595 5.788531 4.304070 6.340348 6.423945 37 H 6.864765 4.694058 5.912768 5.331791 7.509856 38 H 3.744703 5.587396 5.047729 5.585479 3.223568 39 H 4.672174 7.181947 3.363874 7.314771 4.223437 40 H 4.584985 8.497383 2.156069 9.953556 5.815342 41 H 5.639999 9.352899 2.136454 9.738875 5.285535 42 H 1.077141 6.814443 4.892896 8.220925 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436293 44 H 3.126614 8.501045 5.733566 8.715854 1.076988 45 H 9.008581 2.724170 11.278818 2.156087 9.527826 46 H 7.515388 4.023437 8.777902 2.138731 7.299398 47 H 10.822119 5.060439 13.114493 3.397066 10.976538 48 H 9.635801 5.881504 11.055453 3.397677 9.127386 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365823 33 H 5.695710 4.976592 6.799546 6.207712 7.024841 34 H 6.917456 6.425332 8.151063 7.736792 8.517312 35 H 6.166113 4.570939 7.090871 5.750997 6.917344 36 H 7.647270 6.265141 8.686722 7.492903 8.623349 37 H 6.512487 5.468102 7.586730 6.707419 7.675672 38 H 6.887025 5.273267 7.747544 6.349551 7.517236 39 H 8.693795 6.914036 9.572504 7.983128 9.260663 40 H 11.119435 10.201011 12.348093 11.524695 12.538556 41 H 11.113127 9.380833 12.035426 10.449436 11.737696 42 H 9.182986 8.602603 10.339695 9.826465 10.637127 43 H 2.913317 4.307053 4.246294 5.305730 5.284607 44 H 9.819643 8.462276 10.591206 9.341205 10.375239 45 H 1.080781 3.393615 2.125946 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341801 3.322681 0.000000 34 H 9.886258 2.565250 1.773227 0.000000 35 H 8.152827 3.051509 4.234176 4.681993 0.000000 36 H 9.892004 2.505136 4.715658 4.516768 1.771068 37 H 8.973402 2.479928 4.891431 4.823017 1.768440 38 H 8.688036 4.021712 2.538029 3.479886 3.448042 39 H 10.405979 4.269863 4.487344 4.652017 3.446325 40 H 13.891143 4.515131 6.118418 4.702039 6.468367 41 H 12.874690 5.757684 6.553063 6.206230 5.492550 42 H 11.936026 4.685964 3.633569 2.541752 6.704946 43 H 6.618128 5.157120 4.593337 5.157135 5.899032 44 H 11.396594 6.843621 4.765999 5.174036 7.100780 45 H 4.570970 6.836614 5.865798 6.895554 6.650242 46 H 4.586521 5.539871 4.525008 5.958803 3.686477 47 H 2.666466 8.938914 7.668172 8.969827 8.116823 48 H 2.667200 8.010814 6.718894 8.293378 5.949804 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046423 4.599168 2.390651 0.000000 40 H 4.994795 6.192360 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715912 2.495081 4.285203 42 H 6.209639 6.989638 4.556367 5.338324 4.225041 43 H 6.830803 5.667528 6.562420 8.233625 9.334854 44 H 7.100688 8.264437 3.741261 4.581371 6.583580 45 H 7.981709 6.759224 7.385311 9.195603 11.159095 46 H 5.409111 4.818921 4.404802 5.906561 9.444298 47 H 9.681154 8.514765 8.760323 10.623417 13.249251 48 H 7.714000 7.088232 6.465802 7.962780 11.861795 41 42 43 44 45 41 H 0.000000 42 H 6.128598 0.000000 43 H 10.391716 7.460996 0.000000 44 H 5.482545 4.154861 9.288132 0.000000 45 H 11.553765 9.165545 2.252270 10.218914 0.000000 46 H 8.366616 8.073712 4.772872 7.742197 4.281011 47 H 13.082160 11.133665 4.696164 11.496023 2.449881 48 H 10.389607 10.275755 6.323412 9.379304 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938483387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540242880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000612 -0.000003408 -0.000002048 2 9 0.000000360 -0.000003656 -0.000001042 3 9 0.000000276 -0.000000283 -0.000000886 4 8 -0.000000188 0.000001390 0.000000621 5 7 -0.000000727 -0.000001942 0.000003098 6 7 0.000000363 0.000000218 -0.000001399 7 7 -0.000000958 -0.000000268 0.000004005 8 7 -0.000001112 -0.000002537 0.000005160 9 7 -0.000000477 0.000005417 0.000000925 10 6 0.000000056 -0.000000354 -0.000000072 11 6 0.000000506 -0.000000684 -0.000002008 12 6 -0.000000272 -0.000001965 0.000001336 13 6 0.000000079 -0.000000351 -0.000000226 14 6 0.000000784 0.000001042 -0.000003306 15 6 0.000000555 -0.000001065 -0.000001799 16 6 0.000000173 -0.000001998 -0.000000761 17 6 -0.000000047 0.000001325 -0.000000057 18 6 0.000000249 -0.000000589 -0.000001333 19 6 0.000000348 -0.000002001 -0.000000996 20 6 -0.000000021 0.000001366 -0.000000218 21 6 -0.000000866 -0.000003065 0.000003692 22 6 0.000000483 -0.000002533 -0.000001619 23 6 0.000000158 -0.000000316 -0.000000678 24 6 0.000000176 0.000000677 -0.000000835 25 6 -0.000001383 -0.000000584 0.000005330 26 6 0.000000146 -0.000000015 -0.000000842 27 6 -0.000000024 0.000002607 -0.000000334 28 6 0.000000057 0.000001169 -0.000000224 29 6 -0.000000316 0.000003845 -0.000000002 30 6 -0.000000223 0.000003124 0.000000107 31 6 0.000000132 0.000004521 0.000000332 32 1 0.000000681 -0.000001969 -0.000002573 33 1 -0.000000346 -0.000001701 0.000001715 34 1 -0.000000083 -0.000003377 0.000000726 35 1 0.000000606 0.000002311 -0.000002725 36 1 0.000000804 0.000001342 -0.000003442 37 1 0.000001132 0.000000748 -0.000004676 38 1 -0.000000531 0.000001504 0.000001931 39 1 -0.000000132 0.000002638 0.000000312 40 1 0.000000446 -0.000003322 -0.000001361 41 1 -0.000000078 0.000002690 -0.000000044 42 1 -0.000000585 -0.000004533 0.000003013 43 1 0.000000501 -0.000003468 -0.000001612 44 1 -0.000001577 0.000000341 0.000006377 45 1 0.000000356 -0.000001481 -0.000001209 46 1 0.000000014 0.000003139 -0.000000344 47 1 0.000000134 0.000000695 -0.000000421 48 1 -0.000000242 0.000005352 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000039 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= 1.46D-11 DEPred=-2.48D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00118 0.00256 0.00297 0.00336 0.00612 Eigenvalues --- 0.00727 0.01003 0.01364 0.01531 0.01602 Eigenvalues --- 0.01797 0.01878 0.01956 0.02121 0.02128 Eigenvalues --- 0.02180 0.02188 0.02205 0.02224 0.02235 Eigenvalues --- 0.02240 0.02244 0.02257 0.02286 0.02299 Eigenvalues --- 0.02312 0.02319 0.02327 0.02341 0.02490 Eigenvalues --- 0.02518 0.02559 0.03136 0.03812 0.04000 Eigenvalues --- 0.04821 0.04937 0.05225 0.05616 0.05675 Eigenvalues --- 0.05768 0.06025 0.06178 0.06428 0.06615 Eigenvalues --- 0.07764 0.08328 0.08549 0.09264 0.12568 Eigenvalues --- 0.14899 0.15340 0.15642 0.15984 0.15997 Eigenvalues --- 0.16001 0.16006 0.16009 0.16015 0.16037 Eigenvalues --- 0.16050 0.16067 0.16149 0.16844 0.17090 Eigenvalues --- 0.18400 0.19666 0.20530 0.21997 0.22291 Eigenvalues --- 0.22843 0.22879 0.23372 0.24040 0.24206 Eigenvalues --- 0.24518 0.24757 0.24940 0.24975 0.25078 Eigenvalues --- 0.25266 0.25758 0.26050 0.27307 0.27515 Eigenvalues --- 0.29187 0.29550 0.29637 0.30912 0.32389 Eigenvalues --- 0.32748 0.33149 0.33752 0.34912 0.34973 Eigenvalues --- 0.35032 0.35114 0.35378 0.35602 0.35894 Eigenvalues --- 0.35939 0.35992 0.36011 0.36020 0.36051 Eigenvalues --- 0.36161 0.36331 0.36484 0.36515 0.36624 Eigenvalues --- 0.37075 0.41792 0.42764 0.42953 0.43554 Eigenvalues --- 0.43852 0.44757 0.45670 0.46085 0.46722 Eigenvalues --- 0.47180 0.47408 0.47836 0.48157 0.48429 Eigenvalues --- 0.48734 0.49234 0.49721 0.50613 0.52989 Eigenvalues --- 0.53756 0.53938 0.56398 0.57100 0.61170 Eigenvalues --- 0.65810 0.66175 1.29109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.46977298D-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: 0.40525 0.59475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000219 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.513318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575576 2.602844 2 9 0 -3.555525 -0.939221 1.736257 3 9 0 -6.925952 -0.954096 -1.501496 4 8 0 -0.782205 0.310155 -1.217498 5 7 0 -2.177680 1.986193 0.806252 6 7 0 1.561678 -1.046285 0.238706 7 7 0 -1.968590 2.726233 -0.303363 8 7 0 -3.789754 3.459411 0.799848 9 7 0 8.652825 0.785347 -1.743785 10 6 0 -1.501968 -0.187013 -0.117403 11 6 0 -0.865041 -1.549566 0.272168 12 6 0 -1.372008 0.812381 1.051579 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773319 -2.476899 -0.936305 15 6 0 0.490034 -1.368813 0.889338 16 6 0 -3.929121 -0.765159 0.447849 17 6 0 -3.408108 -0.224596 -1.795766 18 6 0 2.654000 -0.937593 1.067521 19 6 0 -5.261120 -0.958828 0.142340 20 6 0 -4.735910 -0.409035 -2.155711 21 6 0 -3.272589 2.426752 1.439590 22 6 0 2.394063 -1.187705 2.387595 23 6 0 -5.639504 -0.773209 -1.175271 24 6 0 3.949915 -0.572971 0.485796 25 6 0 -2.960323 3.596862 -0.258773 26 6 0 5.119904 -0.547927 1.251943 27 6 0 4.023287 -0.240725 -0.870675 28 6 0 6.329636 -0.198241 0.684512 29 6 0 5.228557 0.109678 -1.449182 30 6 0 6.390558 0.133347 -0.673027 31 6 0 7.638653 0.493250 -1.263974 32 1 0 -1.521594 -1.989185 1.023947 33 1 0 -0.327903 1.109798 1.131737 34 1 0 -1.694885 0.379514 1.993353 35 1 0 -0.095314 -2.053723 -1.672953 36 1 0 -1.753099 -2.610033 -1.391972 37 1 0 -0.396268 -3.451808 -0.632681 38 1 0 -1.016355 1.248835 -1.307175 39 1 0 -2.679267 0.054738 -2.541708 40 1 0 -5.972492 -1.239970 0.903162 41 1 0 -5.070484 -0.274766 -3.173322 42 1 0 -3.641649 1.975370 2.345284 43 1 0 3.068412 -1.165606 3.226094 44 1 0 -3.080732 4.355187 -1.013988 45 1 0 5.090442 -0.809554 2.300166 46 1 0 3.118808 -0.260906 -1.459980 47 1 0 7.229052 -0.182686 1.282667 48 1 0 5.277302 0.366024 -2.497581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524665 4.239919 6.278902 0.000000 5 N 4.943218 3.364731 6.042937 2.975234 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847766 7 N 5.856282 4.484859 6.289339 2.842636 1.350046 8 N 7.009559 4.503298 5.883109 4.799255 2.183849 9 N 9.330413 12.811270 15.677457 9.461637 11.191271 10 C 3.789576 2.866874 5.650109 1.405505 2.456124 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546204 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953804 4.153036 6.363431 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979309 4.287151 16 C 5.207230 1.352726 3.580033 3.719242 3.281148 17 C 6.196124 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245431 9.918447 4.311112 5.653487 19 C 6.516563 2.334526 2.339633 4.849759 4.315268 20 C 7.348905 4.101441 2.349760 4.126652 4.588560 21 C 5.786578 3.390846 5.781624 4.212138 1.339416 22 C 1.711089 5.990290 10.101597 5.032788 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617705 11.062508 5.106279 6.648266 25 C 6.974688 4.991038 6.162937 4.057806 2.083522 26 C 4.695918 8.697744 12.363213 6.455179 7.737903 27 C 4.961599 8.045023 10.990572 4.849382 6.798768 28 C 6.066680 9.968532 13.455874 7.379322 8.784133 29 C 6.276377 9.402516 12.201083 6.018565 7.966218 30 C 6.750103 10.289782 13.386497 7.195570 8.890219 31 C 8.173335 11.677456 14.638270 8.422977 10.142737 32 H 2.790245 2.397225 6.054449 3.295108 4.035030 33 H 3.243294 3.870590 7.397825 2.522840 2.072603 34 H 3.182719 2.295025 6.430905 3.338766 2.055169 35 H 4.383067 4.983762 6.920707 2.503433 5.177221 36 H 4.821986 3.978211 5.432543 3.082300 5.112509 37 H 3.909390 4.680371 7.044869 3.826660 5.900493 38 H 5.133762 4.527411 6.309834 0.971590 2.521695 39 H 6.389508 4.478478 4.487105 2.327577 3.897556 40 H 6.933895 2.574146 2.602535 5.817145 4.981779 41 H 8.296690 5.180788 2.588291 4.749392 5.414542 42 H 5.646885 2.978787 5.845181 4.862384 2.124134 43 H 2.443595 6.793188 11.058126 6.062230 6.581106 44 H 7.928725 5.984983 6.573573 4.656922 3.121042 45 H 4.426277 8.665308 12.604255 6.936548 7.929286 46 H 4.887393 7.431202 10.068736 3.950039 6.183692 47 H 6.765477 10.820591 14.446825 8.406780 9.665279 48 H 7.096329 9.881694 12.314800 6.193493 8.313664 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018120 2.251947 0.000000 9 N 7.587457 10.892947 12.978384 0.000000 10 C 3.201733 2.956234 4.401332 10.330074 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566780 2.419630 3.593833 10.407308 1.543436 13 C 4.633335 3.283988 4.146958 11.748522 1.526391 14 C 2.979852 5.376046 6.881344 10.007321 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501968 4.074042 4.241499 12.865174 2.558287 17 C 5.432589 3.606504 4.522696 12.103255 2.540017 18 C 1.375469 6.055681 7.805591 6.845281 4.386283 19 C 6.824039 4.961762 4.702986 14.149116 3.846348 20 C 6.767491 4.573746 4.959377 13.448214 3.829148 21 C 6.072417 2.197268 1.320271 12.451650 3.520098 22 C 2.308807 6.449255 7.896595 7.754569 4.738718 23 C 7.343768 5.146060 5.023719 14.388293 4.310675 24 C 2.447194 6.821746 8.732767 5.378979 5.498713 25 C 6.500369 1.320424 1.351861 12.040560 4.057646 26 C 3.733093 7.961523 9.779834 4.820117 6.771600 27 C 2.817654 6.710236 8.804844 4.821593 5.576626 28 C 4.863265 8.853756 10.760752 3.501610 7.872561 29 C 4.198954 7.743266 9.879716 3.502704 6.867432 30 C 5.053797 8.759855 10.810680 2.586403 7.918542 31 C 6.446537 9.910000 11.986074 1.159346 9.237335 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002785 2.713711 4.197052 9.435432 2.149534 34 H 3.964453 3.294982 3.911355 11.009359 2.193959 35 H 2.723048 5.313465 7.082251 9.197569 2.807671 36 H 4.011504 5.450434 6.766845 10.951513 2.749294 37 H 3.221709 6.383482 7.831529 10.053562 3.485251 38 H 3.782007 2.024128 4.125281 9.690123 1.926924 39 H 5.189275 3.556984 4.898059 11.383619 2.705870 40 H 7.565893 5.763480 5.182587 15.000271 4.704876 41 H 7.498184 5.183089 5.600932 13.838231 4.699006 42 H 6.375161 3.221530 2.147717 13.011177 3.913944 43 H 3.347980 7.278383 8.620434 7.726032 5.746737 44 H 7.231674 2.096506 2.143625 12.286282 4.891619 45 H 4.093634 8.313247 9.966589 5.620304 7.049260 46 H 2.434544 6.011853 8.165526 5.639196 4.812437 47 H 5.827073 9.776191 11.615165 3.481900 8.842563 48 H 4.825737 7.930203 10.131811 3.483991 7.206220 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847730 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659337 4.389920 5.858013 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858845 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792731 2.523679 3.431077 5.994749 5.372747 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528307 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635925 8.274184 6.575671 4.716040 27 C 5.187958 5.823513 7.003831 5.292657 4.105376 28 C 7.332086 7.776337 9.373390 7.633564 5.959291 29 C 6.545844 7.093310 8.268690 6.555603 5.487095 30 C 7.507949 7.980775 9.375655 7.629143 6.285988 31 C 8.879507 9.308901 10.672537 8.926950 7.694595 32 H 1.090641 2.805692 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085616 2.893404 4.194195 3.008216 35 H 2.151777 4.155426 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216872 2.425016 2.681651 3.752026 3.734428 39 H 3.712560 3.898033 2.124242 3.552343 4.882934 40 H 5.155586 5.039705 3.415712 5.651994 6.463825 41 H 5.584109 5.719302 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754555 6.230477 5.511273 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334680 6.778857 8.536784 6.902064 4.844271 46 H 4.531229 5.256168 6.165948 4.509270 3.695566 47 H 8.270660 8.661512 10.351783 8.615404 6.853902 48 H 7.004953 7.550436 8.521523 6.865115 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185157 6.825079 4.135126 4.807201 22 C 6.627504 7.217567 1.368473 7.980939 8.490257 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881472 7.711511 1.466544 9.225510 9.080088 25 C 4.523838 4.143235 7.337640 5.119460 4.774755 26 C 9.087278 9.062012 2.503305 10.448240 10.429212 27 C 8.078016 7.488771 2.473293 9.367075 8.854557 28 C 10.277135 10.048688 3.768772 11.628331 11.426181 29 C 9.392930 8.650077 3.749522 10.663394 10.002941 30 C 10.419186 9.869271 4.258907 11.731124 11.237918 31 C 11.761264 11.082826 5.685944 13.057198 12.439418 32 H 2.761579 3.824067 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617689 5.440106 5.704795 34 H 2.947994 4.202083 4.637319 4.235026 5.204265 35 H 4.566867 3.786210 4.039142 5.583872 4.947037 36 H 3.394639 2.931282 5.316829 4.169748 3.784818 37 H 4.568007 4.564959 4.303033 5.521087 5.514579 38 H 3.952276 2.851350 4.887857 4.999290 4.159763 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146654 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345654 4.694964 7.053596 4.010632 5.209775 43 H 7.539528 8.249235 2.209788 8.884447 9.510187 44 H 5.392093 4.657549 8.076716 5.859176 5.171166 45 H 9.207908 9.452205 2.733507 10.575128 10.796872 46 H 7.318975 6.535648 2.657482 8.560241 7.886861 47 H 11.204509 11.073738 4.641904 12.566111 12.451264 48 H 9.732079 8.733711 4.614226 10.944531 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878618 2.532867 9.734280 0.000000 25 C 2.085930 7.652763 5.207255 8.105140 0.000000 26 C 8.906058 3.021462 11.032089 1.398743 9.206064 27 C 8.104478 3.763970 9.682245 1.398494 7.992016 28 C 9.983159 4.400940 12.126405 2.417226 10.079481 29 C 9.272719 4.943523 10.907303 2.417659 8.979715 30 C 10.153781 5.204283 12.074621 2.792578 9.980306 31 C 11.406266 6.607972 13.338713 4.219634 11.089686 32 H 4.768568 4.223064 4.824142 5.677383 5.909250 33 H 3.240419 3.776876 6.089426 4.642056 3.879258 34 H 2.643291 4.396714 5.189313 5.919774 4.126104 35 H 6.313291 4.840974 5.711869 4.818372 6.491324 36 H 5.974595 5.788531 4.304071 6.340348 6.423945 37 H 6.864765 4.694058 5.912768 5.331792 7.509856 38 H 3.744703 5.587396 5.047729 5.585478 3.223568 39 H 4.672174 7.181947 3.363874 7.314770 4.223437 40 H 4.584984 8.497383 2.156069 9.953555 5.815342 41 H 5.639999 9.352899 2.136454 9.738875 5.285535 42 H 1.077141 6.814443 4.892895 8.220923 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436293 44 H 3.126614 8.501046 5.733566 8.715853 1.076988 45 H 9.008582 2.724171 11.278818 2.156087 9.527827 46 H 7.515382 4.023437 8.777901 2.138731 7.299391 47 H 10.822119 5.060440 13.114493 3.397066 10.976538 48 H 9.635795 5.881504 11.055452 3.397677 9.127379 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365823 33 H 5.695709 4.976588 6.799544 6.207707 7.024838 34 H 6.917455 6.425328 8.151061 7.736789 8.517309 35 H 6.166112 4.570940 7.090870 5.750998 6.917345 36 H 7.647270 6.265142 8.686722 7.492904 8.623349 37 H 6.512487 5.468104 7.586731 6.707422 7.675673 38 H 6.887025 5.273264 7.747543 6.349548 7.517234 39 H 8.693795 6.914036 9.572504 7.983127 9.260663 40 H 11.119435 10.201010 12.348092 11.524694 12.538555 41 H 11.113128 9.380833 12.035426 10.449436 11.737696 42 H 9.182986 8.602599 10.339694 9.826460 10.637124 43 H 2.913317 4.307053 4.246294 5.305730 5.284607 44 H 9.819643 8.462271 10.591205 9.341200 10.375235 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341797 3.322681 0.000000 34 H 9.886255 2.565251 1.773227 0.000000 35 H 8.152827 3.051509 4.234176 4.681993 0.000000 36 H 9.892005 2.505137 4.715658 4.516769 1.771068 37 H 8.973404 2.479928 4.891431 4.823017 1.768440 38 H 8.688034 4.021712 2.538029 3.479886 3.448042 39 H 10.405979 4.269862 4.487345 4.652017 3.446325 40 H 13.891142 4.515131 6.118418 4.702039 6.468368 41 H 12.874690 5.757684 6.553063 6.206230 5.492551 42 H 11.936023 4.685964 3.633569 2.541752 6.704946 43 H 6.618128 5.157120 4.593337 5.157135 5.899031 44 H 11.396590 6.843621 4.765999 5.174036 7.100780 45 H 4.570971 6.836614 5.865799 6.895555 6.650241 46 H 4.586521 5.539871 4.525002 5.958799 3.686480 47 H 2.666467 8.938914 7.668172 8.969826 8.116823 48 H 2.667200 8.010815 6.718889 8.293374 5.949806 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046422 4.599167 2.390652 0.000000 40 H 4.994796 6.192360 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209639 6.989638 4.556367 5.338323 4.225039 43 H 6.830803 5.667528 6.562421 8.233626 9.334854 44 H 7.100688 8.264437 3.741261 4.581371 6.583580 45 H 7.981708 6.759222 7.385313 9.195604 11.159095 46 H 5.409112 4.818925 4.404797 5.906560 9.444297 47 H 9.681154 8.514765 8.760323 10.623418 13.249251 48 H 7.714002 7.088236 6.465797 7.962779 11.861793 41 42 43 44 45 41 H 0.000000 42 H 6.128597 0.000000 43 H 10.391716 7.460996 0.000000 44 H 5.482546 4.154861 9.288133 0.000000 45 H 11.553766 9.165546 2.252270 10.218916 0.000000 46 H 8.366615 8.073707 4.772872 7.742191 4.281011 47 H 13.082160 11.133665 4.696164 11.496023 2.449881 48 H 10.389606 10.275749 6.323411 9.379296 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939198166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540957649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3399 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 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 0.000000621 -0.000003393 -0.000002045 2 9 0.000000360 -0.000003671 -0.000001031 3 9 0.000000267 -0.000000294 -0.000000905 4 8 -0.000000179 0.000001405 0.000000620 5 7 -0.000000769 -0.000001922 0.000003135 6 7 0.000000358 0.000000195 -0.000001392 7 7 -0.000000934 -0.000000264 0.000003995 8 7 -0.000001119 -0.000002543 0.000005206 9 7 -0.000000498 0.000005371 0.000000935 10 6 0.000000037 -0.000000372 -0.000000050 11 6 0.000000493 -0.000000690 -0.000002021 12 6 -0.000000266 -0.000001974 0.000001330 13 6 0.000000091 -0.000000350 -0.000000217 14 6 0.000000785 0.000001049 -0.000003300 15 6 0.000000554 -0.000001057 -0.000001817 16 6 0.000000159 -0.000002000 -0.000000793 17 6 -0.000000039 0.000001351 -0.000000045 18 6 0.000000251 -0.000000590 -0.000001338 19 6 0.000000344 -0.000002021 -0.000001024 20 6 -0.000000037 0.000001377 -0.000000223 21 6 -0.000000850 -0.000003099 0.000003654 22 6 0.000000477 -0.000002515 -0.000001602 23 6 0.000000187 -0.000000320 -0.000000628 24 6 0.000000182 0.000000693 -0.000000842 25 6 -0.000001380 -0.000000575 0.000005310 26 6 0.000000130 0.000000028 -0.000000827 27 6 -0.000000023 0.000002573 -0.000000323 28 6 0.000000052 0.000001195 -0.000000188 29 6 -0.000000330 0.000003798 -0.000000032 30 6 -0.000000263 0.000003108 0.000000119 31 6 0.000000215 0.000004567 0.000000291 32 1 0.000000689 -0.000001968 -0.000002575 33 1 -0.000000352 -0.000001697 0.000001714 34 1 -0.000000081 -0.000003378 0.000000729 35 1 0.000000602 0.000002312 -0.000002727 36 1 0.000000805 0.000001340 -0.000003442 37 1 0.000001136 0.000000747 -0.000004679 38 1 -0.000000531 0.000001511 0.000001933 39 1 -0.000000136 0.000002650 0.000000311 40 1 0.000000452 -0.000003333 -0.000001366 41 1 -0.000000075 0.000002698 -0.000000046 42 1 -0.000000585 -0.000004531 0.000003005 43 1 0.000000499 -0.000003465 -0.000001615 44 1 -0.000001578 0.000000351 0.000006374 45 1 0.000000354 -0.000001451 -0.000001204 46 1 0.000000020 0.000003117 -0.000000351 47 1 0.000000137 0.000000717 -0.000000414 48 1 -0.000000231 0.000005324 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000047 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= -1.00D-11 DEPred=-1.51D-12 R= 6.61D+00 Trust test= 6.61D+00 RLast= 5.44D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00071 0.00212 0.00306 0.00443 0.00620 Eigenvalues --- 0.00739 0.01005 0.01388 0.01527 0.01606 Eigenvalues --- 0.01805 0.01872 0.01952 0.02121 0.02127 Eigenvalues --- 0.02180 0.02188 0.02207 0.02227 0.02234 Eigenvalues --- 0.02237 0.02248 0.02257 0.02285 0.02300 Eigenvalues --- 0.02309 0.02317 0.02327 0.02339 0.02493 Eigenvalues --- 0.02521 0.02561 0.03154 0.03814 0.04009 Eigenvalues --- 0.04782 0.04937 0.05233 0.05620 0.05675 Eigenvalues --- 0.05769 0.06034 0.06209 0.06631 0.06825 Eigenvalues --- 0.07805 0.08292 0.08513 0.09313 0.12689 Eigenvalues --- 0.14915 0.15473 0.15658 0.15990 0.15997 Eigenvalues --- 0.16001 0.16006 0.16008 0.16015 0.16038 Eigenvalues --- 0.16055 0.16098 0.16153 0.16878 0.17099 Eigenvalues --- 0.18450 0.19745 0.20877 0.21992 0.22374 Eigenvalues --- 0.22866 0.23002 0.23410 0.24094 0.24237 Eigenvalues --- 0.24566 0.24751 0.24953 0.24979 0.25083 Eigenvalues --- 0.25342 0.25739 0.26057 0.27351 0.27607 Eigenvalues --- 0.29280 0.29632 0.29721 0.31170 0.32374 Eigenvalues --- 0.32826 0.33212 0.33846 0.34932 0.34973 Eigenvalues --- 0.35034 0.35123 0.35376 0.35653 0.35912 Eigenvalues --- 0.35941 0.35986 0.36012 0.36025 0.36062 Eigenvalues --- 0.36163 0.36337 0.36484 0.36522 0.36653 Eigenvalues --- 0.37477 0.41718 0.42745 0.42963 0.43528 Eigenvalues --- 0.43874 0.44919 0.45720 0.46098 0.47035 Eigenvalues --- 0.47277 0.47463 0.47959 0.48183 0.48427 Eigenvalues --- 0.48883 0.49387 0.49763 0.50697 0.53080 Eigenvalues --- 0.53741 0.53986 0.56425 0.57208 0.61405 Eigenvalues --- 0.65779 0.66193 1.29042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.19091046D-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: 0.50159 0.49841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 -0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 -0.00000 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1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 -0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 -0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 -0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 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0.00266 -0.00000 -0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 -0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 -0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D89 -3.05225 -0.00000 -0.00000 -0.00000 -0.00000 -3.05225 D90 0.08924 -0.00000 -0.00000 -0.00000 -0.00000 0.08924 D91 0.09308 -0.00000 -0.00000 -0.00000 -0.00000 0.09308 D92 -3.04861 -0.00000 -0.00000 -0.00000 -0.00000 -3.04862 D93 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00298 D104 -3.13166 -0.00000 -0.00000 0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D112 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.821536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575573 2.602844 2 9 0 -3.555525 -0.939221 1.736256 3 9 0 -6.925951 -0.954098 -1.501497 4 8 0 -0.782205 0.310157 -1.217498 5 7 0 -2.177682 1.986193 0.806253 6 7 0 1.561679 -1.046284 0.238705 7 7 0 -1.968594 2.726233 -0.303362 8 7 0 -3.789756 3.459411 0.799853 9 7 0 8.652828 0.785340 -1.743785 10 6 0 -1.501969 -0.187012 -0.117403 11 6 0 -0.865041 -1.549565 0.272166 12 6 0 -1.372008 0.812381 1.051579 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773318 -2.476897 -0.936307 15 6 0 0.490034 -1.368811 0.889337 16 6 0 -3.929121 -0.765158 0.447848 17 6 0 -3.408108 -0.224596 -1.795767 18 6 0 2.654000 -0.937592 1.067520 19 6 0 -5.261120 -0.958829 0.142339 20 6 0 -4.735910 -0.409035 -2.155712 21 6 0 -3.272590 2.426751 1.439593 22 6 0 2.394062 -1.187702 2.387595 23 6 0 -5.639504 -0.773210 -1.175272 24 6 0 3.949916 -0.572970 0.485796 25 6 0 -2.960328 3.596862 -0.258770 26 6 0 5.119904 -0.547925 1.251944 27 6 0 4.023289 -0.240728 -0.870676 28 6 0 6.329637 -0.198240 0.684513 29 6 0 5.228559 0.109673 -1.449183 30 6 0 6.390559 0.133344 -0.673027 31 6 0 7.638656 0.493245 -1.263974 32 1 0 -1.521593 -1.989184 1.023945 33 1 0 -0.327904 1.109799 1.131736 34 1 0 -1.694884 0.379514 1.993353 35 1 0 -0.095314 -2.053720 -1.672954 36 1 0 -1.753098 -2.610031 -1.391973 37 1 0 -0.396266 -3.451806 -0.632683 38 1 0 -1.016356 1.248836 -1.307176 39 1 0 -2.679268 0.054739 -2.541709 40 1 0 -5.972492 -1.239971 0.903161 41 1 0 -5.070484 -0.274767 -3.173323 42 1 0 -3.641647 1.975369 2.345289 43 1 0 3.068412 -1.165603 3.226093 44 1 0 -3.080739 4.355187 -1.013984 45 1 0 5.090441 -0.809549 2.300167 46 1 0 3.118810 -0.260911 -1.459981 47 1 0 7.229052 -0.182684 1.282669 48 1 0 5.277305 0.366017 -2.497582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524665 4.239919 6.278902 0.000000 5 N 4.943216 3.364729 6.042936 2.975234 0.000000 6 N 2.557740 5.332907 8.664679 3.074777 4.847767 7 N 5.856282 4.484857 6.289336 2.842637 1.350046 8 N 7.009556 4.503296 5.883111 4.799257 2.183849 9 N 9.330414 12.811272 15.677459 9.461641 11.191278 10 C 3.789575 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546203 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823628 14 C 3.953804 4.153037 6.363431 2.801218 4.992787 15 C 1.744155 4.155523 7.802879 2.979310 4.287151 16 C 5.207229 1.352726 3.580033 3.719242 3.281147 17 C 6.196123 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245431 9.918447 4.311113 5.653488 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349760 4.126652 4.588560 21 C 5.786575 3.390845 5.781626 4.212140 1.339416 22 C 1.711089 5.990290 10.101597 5.032788 5.785767 23 C 7.458875 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617705 11.062508 5.106281 6.648268 25 C 6.974686 4.991035 6.162935 4.057808 2.083522 26 C 4.695918 8.697744 12.363213 6.455180 7.737904 27 C 4.961599 8.045024 10.990573 4.849385 6.798773 28 C 6.066680 9.968533 13.455875 7.379324 8.784136 29 C 6.276377 9.402517 12.201085 6.018568 7.966224 30 C 6.750104 10.289783 13.386499 7.195573 8.890224 31 C 8.173336 11.677458 14.638272 8.422980 10.142743 32 H 2.790245 2.397225 6.054449 3.295108 4.035030 33 H 3.243293 3.870590 7.397825 2.522840 2.072603 34 H 3.182716 2.295026 6.430906 3.338766 2.055169 35 H 4.383068 4.983762 6.920706 2.503433 5.177222 36 H 4.821987 3.978212 5.432543 3.082300 5.112509 37 H 3.909391 4.680372 7.044869 3.826660 5.900493 38 H 5.133761 4.527411 6.309833 0.971590 2.521696 39 H 6.389507 4.478478 4.487105 2.327577 3.897557 40 H 6.933894 2.574146 2.602535 5.817144 4.981778 41 H 8.296689 5.180788 2.588291 4.749392 5.414543 42 H 5.646881 2.978787 5.845185 4.862385 2.124133 43 H 2.443595 6.793188 11.058125 6.062230 6.581105 44 H 7.928724 5.984981 6.573571 4.656923 3.121043 45 H 4.426277 8.665307 12.604255 6.936548 7.929285 46 H 4.887394 7.431204 10.068737 3.950043 6.183698 47 H 6.765477 10.820591 14.446826 8.406782 9.665280 48 H 7.096329 9.881696 12.314803 6.193497 8.313671 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018122 2.251947 0.000000 9 N 7.587458 10.892957 12.978392 0.000000 10 C 3.201733 2.956233 4.401333 10.330077 0.000000 11 C 2.478584 4.453259 5.824282 10.005282 1.553703 12 C 3.566780 2.419630 3.593833 10.407312 1.543436 13 C 4.633336 3.283987 4.146959 11.748525 1.526391 14 C 2.979852 5.376046 6.881345 10.007320 2.538722 15 C 1.294515 4.923086 6.452623 8.843354 2.525520 16 C 5.501969 4.074040 4.241499 12.865176 2.558287 17 C 5.432589 3.606503 4.522699 12.103258 2.540017 18 C 1.375469 6.055684 7.805592 6.845281 4.386284 19 C 6.824040 4.961760 4.702986 14.149119 3.846347 20 C 6.767491 4.573745 4.959380 13.448216 3.829148 21 C 6.072418 2.197268 1.320271 12.451656 3.520099 22 C 2.308807 6.449256 7.896594 7.754569 4.738718 23 C 7.343769 5.146058 5.023721 14.388296 4.310675 24 C 2.447194 6.821750 8.732769 5.378980 5.498714 25 C 6.500372 1.320424 1.351861 12.040570 4.057647 26 C 3.733093 7.961526 9.779835 4.820118 6.771600 27 C 2.817654 6.710243 8.804849 4.821594 5.576628 28 C 4.863265 8.853761 10.760754 3.501611 7.872562 29 C 4.198954 7.743275 9.879723 3.502704 6.867435 30 C 5.053797 8.759862 10.810686 2.586403 7.918544 31 C 6.446538 9.910009 11.986081 1.159346 9.237337 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002786 2.713712 4.197052 9.435436 2.149534 34 H 3.964453 3.294982 3.911355 11.009362 2.193959 35 H 2.723048 5.313465 7.082252 9.197569 2.807671 36 H 4.011504 5.450434 6.766846 10.951512 2.749294 37 H 3.221708 6.383482 7.831530 10.053560 3.485251 38 H 3.782009 2.024129 4.125283 9.690129 1.926924 39 H 5.189275 3.556984 4.898062 11.383623 2.705870 40 H 7.565894 5.763477 5.182586 15.000274 4.704876 41 H 7.498184 5.183088 5.600936 13.838234 4.699006 42 H 6.375161 3.221530 2.147717 13.011181 3.913945 43 H 3.347980 7.278384 8.620433 7.726033 5.746737 44 H 7.231677 2.096506 2.143625 12.286294 4.891619 45 H 4.093634 8.313249 9.966588 5.620304 7.049260 46 H 2.434544 6.011862 8.165534 5.639197 4.812440 47 H 5.827074 9.776195 11.615167 3.481900 8.842564 48 H 4.825738 7.930213 10.131820 3.483992 7.206223 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847730 4.481991 17 C 3.535404 3.650808 1.392152 3.571225 4.869756 18 C 3.659336 4.389920 5.858013 4.258085 2.213695 19 C 4.437493 4.369107 2.443041 4.858845 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792731 2.523679 3.431079 5.994750 5.372747 22 C 3.902273 4.468619 6.135046 4.768925 2.429588 23 C 5.049090 5.067987 2.784303 5.161339 6.495275 24 C 4.917640 5.528308 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154759 26 C 6.146772 6.635925 8.274184 6.575671 4.716040 27 C 5.187958 5.823516 7.003833 5.292655 4.105376 28 C 7.332086 7.776338 9.373390 7.633564 5.959291 29 C 6.545844 7.093314 8.268692 6.555602 5.487095 30 C 7.507949 7.980778 9.375657 7.629142 6.285989 31 C 8.879508 9.308905 10.672539 8.926949 7.694596 32 H 1.090641 2.805692 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085615 2.893405 4.194195 3.008215 35 H 2.151777 4.155426 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752026 3.734429 39 H 3.712560 3.898033 2.124242 3.552343 4.882934 40 H 5.155586 5.039705 3.415712 5.651994 6.463825 41 H 5.584108 5.719302 3.413945 5.321584 6.972913 42 H 4.942928 2.859630 3.754558 6.230478 5.511272 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436583 4.442722 4.782296 7.211629 7.009793 45 H 6.334680 6.778856 8.536784 6.902064 4.844271 46 H 4.531229 5.256172 6.165951 4.509268 3.695566 47 H 8.270660 8.661512 10.351783 8.615405 6.853902 48 H 7.004954 7.550441 8.521525 6.865114 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185160 6.825079 4.135127 4.807204 22 C 6.627504 7.217566 1.368473 7.980938 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711512 1.466544 9.225510 9.080089 25 C 4.523836 4.143236 7.337642 5.119458 4.774756 26 C 9.087278 9.062012 2.503305 10.448241 10.429213 27 C 8.078017 7.488772 2.473293 9.367077 8.854559 28 C 10.277136 10.048689 3.768772 11.628332 11.426182 29 C 9.392932 8.650079 3.749522 10.663396 10.002943 30 C 10.419188 9.869273 4.258907 11.731125 11.237920 31 C 11.761267 11.082829 5.685944 13.057200 12.439421 32 H 2.761579 3.824067 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617690 5.440106 5.704795 34 H 2.947995 4.202084 4.637318 4.235027 5.204266 35 H 4.566867 3.786210 4.039142 5.583872 4.947037 36 H 3.394639 2.931281 5.316829 4.169748 3.784818 37 H 4.568008 4.564958 4.303032 5.521087 5.514579 38 H 3.952276 2.851350 4.887859 4.999290 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345656 4.694968 7.053595 4.010636 5.209780 43 H 7.539527 8.249235 2.209788 8.884447 9.510187 44 H 5.392091 4.657549 8.076719 5.859173 5.171165 45 H 9.207908 9.452205 2.733507 10.575128 10.796872 46 H 7.318977 6.535651 2.657482 8.560243 7.886863 47 H 11.204510 11.073739 4.641905 12.566111 12.451265 48 H 9.732081 8.733714 4.614226 10.944533 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878620 2.532867 9.734281 0.000000 25 C 2.085930 7.652764 5.207254 8.105144 0.000000 26 C 8.906058 3.021462 11.032089 1.398743 9.206067 27 C 8.104483 3.763970 9.682246 1.398494 7.992023 28 C 9.983160 4.400940 12.126406 2.417226 10.079486 29 C 9.272724 4.943523 10.907305 2.417659 8.979724 30 C 10.153784 5.204283 12.074623 2.792578 9.980314 31 C 11.406271 6.607973 13.338715 4.219635 11.089695 32 H 4.768568 4.223064 4.824141 5.677383 5.909249 33 H 3.240419 3.776876 6.089426 4.642057 3.879258 34 H 2.643291 4.396712 5.189314 5.919774 4.126104 35 H 6.313292 4.840975 5.711868 4.818372 6.491325 36 H 5.974596 5.788531 4.304071 6.340347 6.423946 37 H 6.864766 4.694058 5.912768 5.331791 7.509857 38 H 3.744704 5.587397 5.047729 5.585480 3.223570 39 H 4.672177 7.181947 3.363874 7.314771 4.223439 40 H 4.584985 8.497382 2.156068 9.953555 5.815339 41 H 5.640002 9.352899 2.136454 9.738876 5.285536 42 H 1.077141 6.814440 4.892900 8.220923 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436293 44 H 3.126614 8.501047 5.733564 8.715858 1.076988 45 H 9.008580 2.724170 11.278818 2.156087 9.527828 46 H 7.515388 4.023437 8.777903 2.138731 7.299400 47 H 10.822119 5.060440 13.114493 3.397067 10.976542 48 H 9.635802 5.881504 11.055454 3.397677 9.127390 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695710 4.976591 6.799546 6.207711 7.024840 34 H 6.917454 6.425330 8.151061 7.736791 8.517310 35 H 6.166113 4.570939 7.090871 5.750997 6.917344 36 H 7.647270 6.265142 8.686722 7.492903 8.623349 37 H 6.512486 5.468101 7.586730 6.707419 7.675671 38 H 6.887027 5.273268 7.747546 6.349553 7.517238 39 H 8.693796 6.914038 9.572505 7.983129 9.260665 40 H 11.119435 10.201011 12.348092 11.524696 12.538557 41 H 11.113128 9.380835 12.035428 10.449438 11.737698 42 H 9.182984 8.602602 10.339693 9.826464 10.637126 43 H 2.913317 4.307053 4.246294 5.305730 5.284607 44 H 9.819647 8.462280 10.591211 9.341210 10.375244 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341801 3.322682 0.000000 34 H 9.886257 2.565250 1.773227 0.000000 35 H 8.152827 3.051509 4.234175 4.681993 0.000000 36 H 9.892005 2.505136 4.715658 4.516769 1.771068 37 H 8.973402 2.479928 4.891431 4.823016 1.768440 38 H 8.688039 4.021712 2.538028 3.479886 3.448042 39 H 10.405981 4.269862 4.487345 4.652018 3.446324 40 H 13.891144 4.515131 6.118418 4.702040 6.468368 41 H 12.874693 5.757683 6.553063 6.206231 5.492550 42 H 11.936026 4.685964 3.633568 2.541751 6.704947 43 H 6.618128 5.157120 4.593337 5.157133 5.899032 44 H 11.396601 6.843620 4.766000 5.174036 7.100781 45 H 4.570971 6.836613 5.865798 6.895552 6.650242 46 H 4.586521 5.539871 4.525006 5.958801 3.686478 47 H 2.666467 8.938914 7.668173 8.969826 8.116823 48 H 2.667200 8.010815 6.718894 8.293377 5.949805 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046421 4.599167 2.390652 0.000000 40 H 4.994797 6.192361 5.970178 4.938494 0.000000 41 H 4.430769 6.196511 4.715912 2.495081 4.285203 42 H 6.209641 6.989639 4.556369 5.338327 4.225042 43 H 6.830803 5.667528 6.562421 8.233625 9.334853 44 H 7.100688 8.264438 3.741263 4.581373 6.583576 45 H 7.981708 6.759223 7.385313 9.195604 11.159094 46 H 5.409111 4.818921 4.404803 5.906562 9.444299 47 H 9.681154 8.514764 8.760326 10.623419 13.249251 48 H 7.714001 7.088232 6.465804 7.962782 11.861796 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391715 7.460992 0.000000 44 H 5.482546 4.154861 9.288133 0.000000 45 H 11.553766 9.165543 2.252269 10.218917 0.000000 46 H 8.366617 8.073711 4.772872 7.742201 4.281011 47 H 13.082161 11.133663 4.696164 11.496028 2.449881 48 H 10.389609 10.275754 6.323412 9.379309 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937930636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539690141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2892 1145. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000626 -0.000003395 -0.000002103 2 9 0.000000370 -0.000003664 -0.000001033 3 9 0.000000237 -0.000000287 -0.000000903 4 8 -0.000000172 0.000001420 0.000000602 5 7 -0.000000750 -0.000001912 0.000003105 6 7 0.000000307 0.000000207 -0.000001389 7 7 -0.000000934 -0.000000281 0.000004009 8 7 -0.000001183 -0.000002515 0.000005182 9 7 -0.000000367 0.000005453 0.000000871 10 6 0.000000019 -0.000000355 -0.000000042 11 6 0.000000490 -0.000000680 -0.000001993 12 6 -0.000000270 -0.000001951 0.000001330 13 6 0.000000084 -0.000000352 -0.000000246 14 6 0.000000785 0.000001042 -0.000003298 15 6 0.000000491 -0.000001079 -0.000001813 16 6 0.000000194 -0.000001997 -0.000000782 17 6 -0.000000019 0.000001331 -0.000000037 18 6 0.000000280 -0.000000596 -0.000001300 19 6 0.000000343 -0.000002006 -0.000000989 20 6 -0.000000017 0.000001372 -0.000000240 21 6 -0.000000804 -0.000003110 0.000003657 22 6 0.000000481 -0.000002541 -0.000001573 23 6 0.000000182 -0.000000315 -0.000000665 24 6 0.000000204 0.000000687 -0.000000845 25 6 -0.000001334 -0.000000600 0.000005310 26 6 0.000000279 0.000000003 -0.000000833 27 6 0.000000058 0.000002644 -0.000000420 28 6 0.000000101 0.000001249 -0.000000528 29 6 -0.000000023 0.000003856 0.000000143 30 6 -0.000000096 0.000003162 0.000000034 31 6 -0.000000461 0.000004345 0.000000615 32 1 0.000000693 -0.000001964 -0.000002579 33 1 -0.000000371 -0.000001704 0.000001716 34 1 -0.000000080 -0.000003380 0.000000737 35 1 0.000000606 0.000002306 -0.000002734 36 1 0.000000815 0.000001344 -0.000003440 37 1 0.000001130 0.000000749 -0.000004681 38 1 -0.000000535 0.000001488 0.000001929 39 1 -0.000000154 0.000002638 0.000000325 40 1 0.000000436 -0.000003330 -0.000001352 41 1 -0.000000071 0.000002694 -0.000000037 42 1 -0.000000606 -0.000004540 0.000003040 43 1 0.000000512 -0.000003462 -0.000001616 44 1 -0.000001575 0.000000355 0.000006369 45 1 0.000000338 -0.000001479 -0.000001194 46 1 -0.000000016 0.000003130 -0.000000350 47 1 0.000000055 0.000000690 -0.000000425 48 1 -0.000000279 0.000005328 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000028 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= -1.09D-11 DEPred=-1.82D-12 R= 5.99D+00 Trust test= 5.99D+00 RLast= 7.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00246 0.00301 0.00330 0.00611 Eigenvalues --- 0.00727 0.01006 0.01364 0.01532 0.01604 Eigenvalues --- 0.01800 0.01880 0.01956 0.02121 0.02129 Eigenvalues --- 0.02180 0.02188 0.02205 0.02224 0.02235 Eigenvalues --- 0.02240 0.02245 0.02257 0.02285 0.02299 Eigenvalues --- 0.02313 0.02319 0.02328 0.02341 0.02491 Eigenvalues --- 0.02519 0.02560 0.03137 0.03819 0.04004 Eigenvalues --- 0.04823 0.04938 0.05225 0.05620 0.05676 Eigenvalues --- 0.05768 0.06029 0.06180 0.06465 0.06621 Eigenvalues --- 0.07769 0.08324 0.08565 0.09262 0.12594 Eigenvalues --- 0.14900 0.15356 0.15636 0.15983 0.15996 Eigenvalues --- 0.16001 0.16006 0.16008 0.16016 0.16037 Eigenvalues --- 0.16054 0.16078 0.16152 0.16853 0.17096 Eigenvalues --- 0.18403 0.19671 0.20590 0.21996 0.22306 Eigenvalues --- 0.22852 0.22880 0.23378 0.24069 0.24208 Eigenvalues --- 0.24527 0.24756 0.24940 0.24977 0.25077 Eigenvalues --- 0.25339 0.25752 0.26051 0.27295 0.27521 Eigenvalues --- 0.29212 0.29559 0.29632 0.30868 0.32397 Eigenvalues --- 0.32723 0.33152 0.33738 0.34917 0.34972 Eigenvalues --- 0.35036 0.35115 0.35383 0.35614 0.35897 Eigenvalues --- 0.35940 0.35987 0.36007 0.36018 0.36055 Eigenvalues --- 0.36156 0.36348 0.36481 0.36522 0.36627 Eigenvalues --- 0.37140 0.41752 0.42832 0.42955 0.43581 Eigenvalues --- 0.43865 0.44722 0.45669 0.46109 0.46785 Eigenvalues --- 0.47195 0.47443 0.47826 0.48160 0.48429 Eigenvalues --- 0.48782 0.49303 0.49700 0.50618 0.53024 Eigenvalues --- 0.53718 0.53908 0.56370 0.57073 0.60996 Eigenvalues --- 0.65825 0.66200 1.29037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.23332481D-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: 0.60505 0.39495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000145 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 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 -0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 -0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 -0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 -0.00000 0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 A41 2.15997 0.00000 -0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 -0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 -0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 -0.00000 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0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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=-2.843689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575571 2.602845 2 9 0 -3.555526 -0.939222 1.736255 3 9 0 -6.925951 -0.954099 -1.501499 4 8 0 -0.782205 0.310158 -1.217497 5 7 0 -2.177683 1.986193 0.806253 6 7 0 1.561679 -1.046284 0.238705 7 7 0 -1.968594 2.726234 -0.303361 8 7 0 -3.789758 3.459410 0.799852 9 7 0 8.652828 0.785338 -1.743787 10 6 0 -1.501969 -0.187012 -0.117402 11 6 0 -0.865040 -1.549565 0.272168 12 6 0 -1.372009 0.812382 1.051580 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773318 -2.476897 -0.936306 15 6 0 0.490034 -1.368810 0.889338 16 6 0 -3.929121 -0.765159 0.447847 17 6 0 -3.408107 -0.224595 -1.795767 18 6 0 2.654000 -0.937591 1.067521 19 6 0 -5.261120 -0.958830 0.142338 20 6 0 -4.735909 -0.409035 -2.155713 21 6 0 -3.272592 2.426751 1.439592 22 6 0 2.394063 -1.187701 2.387595 23 6 0 -5.639504 -0.773211 -1.175273 24 6 0 3.949916 -0.572970 0.485796 25 6 0 -2.960328 3.596862 -0.258770 26 6 0 5.119905 -0.547926 1.251943 27 6 0 4.023289 -0.240727 -0.870676 28 6 0 6.329638 -0.198242 0.684511 29 6 0 5.228559 0.109674 -1.449183 30 6 0 6.390560 0.133343 -0.673028 31 6 0 7.638656 0.493244 -1.263975 32 1 0 -1.521593 -1.989184 1.023947 33 1 0 -0.327905 1.109800 1.131738 34 1 0 -1.694886 0.379514 1.993353 35 1 0 -0.095314 -2.053720 -1.672953 36 1 0 -1.753098 -2.610031 -1.391972 37 1 0 -0.396265 -3.451806 -0.632682 38 1 0 -1.016356 1.248837 -1.307174 39 1 0 -2.679267 0.054740 -2.541708 40 1 0 -5.972492 -1.239973 0.903159 41 1 0 -5.070483 -0.274766 -3.173324 42 1 0 -3.641650 1.975368 2.345287 43 1 0 3.068412 -1.165601 3.226094 44 1 0 -3.080738 4.355187 -1.013984 45 1 0 5.090443 -0.809551 2.300166 46 1 0 3.118810 -0.260909 -1.459981 47 1 0 7.229053 -0.182687 1.282667 48 1 0 5.277305 0.366018 -2.497583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524664 4.239919 6.278902 0.000000 5 N 4.943216 3.364730 6.042936 2.975234 0.000000 6 N 2.557740 5.332907 8.664679 3.074777 4.847768 7 N 5.856281 4.484858 6.289337 2.842637 1.350046 8 N 7.009557 4.503297 5.883110 4.799256 2.183849 9 N 9.330414 12.811273 15.677458 9.461640 11.191279 10 C 3.789575 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546203 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953804 4.153036 6.363430 2.801218 4.992787 15 C 1.744155 4.155523 7.802879 2.979309 4.287151 16 C 5.207230 1.352726 3.580033 3.719242 3.281148 17 C 6.196123 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245432 9.918447 4.311112 5.653489 19 C 6.516564 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588560 21 C 5.786576 3.390846 5.781625 4.212139 1.339416 22 C 1.711089 5.990291 10.101597 5.032787 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617706 11.062508 5.106280 6.648269 25 C 6.974686 4.991037 6.162936 4.057807 2.083522 26 C 4.695918 8.697745 12.363214 6.455180 7.737906 27 C 4.961599 8.045025 10.990572 4.849385 6.798773 28 C 6.066680 9.968534 13.455875 7.379323 8.784138 29 C 6.276377 9.402518 12.201084 6.018567 7.966225 30 C 6.750104 10.289784 13.386498 7.195572 8.890225 31 C 8.173336 11.677459 14.638271 8.422980 10.142744 32 H 2.790245 2.397224 6.054449 3.295108 4.035030 33 H 3.243292 3.870590 7.397825 2.522840 2.072603 34 H 3.182717 2.295026 6.430906 3.338766 2.055169 35 H 4.383068 4.983761 6.920705 2.503433 5.177222 36 H 4.821987 3.978210 5.432542 3.082301 5.112509 37 H 3.909391 4.680370 7.044869 3.826661 5.900493 38 H 5.133761 4.527411 6.309833 0.971590 2.521696 39 H 6.389507 4.478478 4.487105 2.327577 3.897556 40 H 6.933895 2.574146 2.602535 5.817145 4.981778 41 H 8.296690 5.180788 2.588291 4.749392 5.414542 42 H 5.646883 2.978787 5.845183 4.862385 2.124133 43 H 2.443595 6.793189 11.058126 6.062229 6.581105 44 H 7.928723 5.984982 6.573572 4.656923 3.121043 45 H 4.426277 8.665309 12.604255 6.936548 7.929288 46 H 4.887394 7.431204 10.068736 3.950042 6.183698 47 H 6.765477 10.820593 14.446826 8.406781 9.665283 48 H 7.096329 9.881697 12.314801 6.193496 8.313672 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018122 2.251947 0.000000 9 N 7.587458 10.892957 12.978394 0.000000 10 C 3.201734 2.956234 4.401332 10.330077 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566781 2.419630 3.593833 10.407314 1.543436 13 C 4.633336 3.283988 4.146959 11.748524 1.526391 14 C 2.979851 5.376046 6.881344 10.007319 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501969 4.074041 4.241500 12.865176 2.558287 17 C 5.432589 3.606503 4.522697 12.103257 2.540017 18 C 1.375469 6.055684 7.805593 6.845281 4.386284 19 C 6.824040 4.961761 4.702986 14.149118 3.846347 20 C 6.767491 4.573745 4.959378 13.448215 3.829148 21 C 6.072419 2.197268 1.320271 12.451658 3.520098 22 C 2.308807 6.449256 7.896595 7.754569 4.738718 23 C 7.343768 5.146058 5.023720 14.388295 4.310675 24 C 2.447194 6.821751 8.732771 5.378980 5.498715 25 C 6.500372 1.320424 1.351861 12.040571 4.057647 26 C 3.733093 7.961527 9.779838 4.820118 6.771601 27 C 2.817654 6.710243 8.804850 4.821594 5.576628 28 C 4.863265 8.853762 10.760757 3.501610 7.872563 29 C 4.198954 7.743275 9.879723 3.502704 6.867435 30 C 5.053797 8.759862 10.810688 2.586403 7.918544 31 C 6.446538 9.910009 11.986083 1.159346 9.237337 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002787 2.713711 4.197052 9.435438 2.149534 34 H 3.964455 3.294982 3.911355 11.009364 2.193959 35 H 2.723048 5.313466 7.082252 9.197568 2.807671 36 H 4.011503 5.450434 6.766845 10.951512 2.749294 37 H 3.221707 6.383482 7.831530 10.053559 3.485251 38 H 3.782009 2.024129 4.125282 9.690128 1.926924 39 H 5.189275 3.556983 4.898060 11.383621 2.705870 40 H 7.565894 5.763479 5.182587 15.000274 4.704876 41 H 7.498184 5.183088 5.600934 13.838232 4.699006 42 H 6.375163 3.221530 2.147717 13.011184 3.913945 43 H 3.347980 7.278383 8.620434 7.726032 5.746737 44 H 7.231677 2.096506 2.143625 12.286293 4.891619 45 H 4.093634 8.313250 9.966591 5.620304 7.049261 46 H 2.434545 6.011860 8.165533 5.639197 4.812439 47 H 5.827074 9.776196 11.615170 3.481900 8.842565 48 H 4.825738 7.930213 10.131820 3.483992 7.206223 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389922 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858844 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792731 2.523679 3.431078 5.994750 5.372748 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528309 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154759 26 C 6.146772 6.635928 8.274185 6.575670 4.716040 27 C 5.187958 5.823517 7.003833 5.292655 4.105376 28 C 7.332086 7.776340 9.373391 7.633563 5.959291 29 C 6.545844 7.093315 8.268691 6.555602 5.487095 30 C 7.507949 7.980780 9.375657 7.629142 6.285988 31 C 8.879508 9.308906 10.672539 8.926949 7.694596 32 H 1.090641 2.805692 2.628633 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621315 34 H 2.715229 1.085615 2.893404 4.194195 3.008216 35 H 2.151777 4.155427 3.522549 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727809 38 H 3.216873 2.425016 2.681651 3.752027 3.734429 39 H 3.712561 3.898033 2.124242 3.552344 4.882934 40 H 5.155585 5.039705 3.415712 5.651993 6.463825 41 H 5.584109 5.719302 3.413945 5.321584 6.972913 42 H 4.942928 2.859630 3.754556 6.230477 5.511273 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436583 4.442722 4.782296 7.211629 7.009793 45 H 6.334680 6.778858 8.536785 6.902063 4.844271 46 H 4.531229 5.256172 6.165950 4.509268 3.695566 47 H 8.270660 8.661515 10.351784 8.615404 6.853902 48 H 7.004954 7.550442 8.521525 6.865114 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185158 6.825081 4.135127 4.807202 22 C 6.627505 7.217566 1.368473 7.980939 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881473 7.711511 1.466544 9.225511 9.080088 25 C 4.523837 4.143235 7.337642 5.119459 4.774755 26 C 9.087279 9.062012 2.503305 10.448241 10.429212 27 C 8.078017 7.488772 2.473293 9.367076 8.854558 28 C 10.277137 10.048689 3.768772 11.628332 11.426181 29 C 9.392932 8.650078 3.749522 10.663395 10.002942 30 C 10.419188 9.869272 4.258907 11.731125 11.237919 31 C 11.761267 11.082828 5.685944 13.057200 12.439420 32 H 2.761579 3.824068 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617692 5.440106 5.704795 34 H 2.947995 4.202084 4.637320 4.235027 5.204265 35 H 4.566866 3.786210 4.039142 5.583871 4.947036 36 H 3.394638 2.931282 5.316829 4.169747 3.784818 37 H 4.568007 4.564959 4.303032 5.521086 5.514579 38 H 3.952276 2.851350 4.887858 4.999290 4.159763 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633355 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345655 4.694966 7.053597 4.010635 5.209777 43 H 7.539528 8.249235 2.209788 8.884448 9.510187 44 H 5.392092 4.657548 8.076719 5.859175 5.171165 45 H 9.207909 9.452205 2.733507 10.575129 10.796872 46 H 7.318976 6.535650 2.657482 8.560242 7.886862 47 H 11.204511 11.073739 4.641905 12.566112 12.451265 48 H 9.732081 8.733713 4.614227 10.944533 10.048981 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762305 8.797956 0.000000 24 C 7.878622 2.532867 9.734281 0.000000 25 C 2.085930 7.652764 5.207254 8.105144 0.000000 26 C 8.906061 3.021462 11.032090 1.398743 9.206068 27 C 8.104484 3.763970 9.682245 1.398494 7.992023 28 C 9.983163 4.400940 12.126406 2.417226 10.079487 29 C 9.272725 4.943523 10.907304 2.417659 8.979724 30 C 10.153787 5.204283 12.074622 2.792578 9.980315 31 C 11.406273 6.607973 13.338714 4.219634 11.089696 32 H 4.768567 4.223064 4.824142 5.677383 5.909249 33 H 3.240419 3.776876 6.089426 4.642059 3.879258 34 H 2.643291 4.396713 5.189314 5.919776 4.126104 35 H 6.313292 4.840975 5.711868 4.818371 6.491325 36 H 5.974596 5.788531 4.304070 6.340347 6.423945 37 H 6.864765 4.694058 5.912768 5.331790 7.509857 38 H 3.744704 5.587396 5.047729 5.585480 3.223569 39 H 4.672175 7.181947 3.363874 7.314771 4.223438 40 H 4.584985 8.497383 2.156068 9.953556 5.815340 41 H 5.640000 9.352899 2.136454 9.738875 5.285535 42 H 1.077141 6.814443 4.892898 8.220926 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436293 44 H 3.126614 8.501047 5.733564 8.715858 1.076988 45 H 9.008584 2.724170 11.278818 2.156087 9.527830 46 H 7.515388 4.023437 8.777902 2.138731 7.299399 47 H 10.822123 5.060440 13.114494 3.397067 10.976544 48 H 9.635803 5.881504 11.055453 3.397677 9.127389 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060056 7.489067 8.365823 33 H 5.695712 4.976593 6.799548 6.207713 7.024843 34 H 6.917457 6.425332 8.151064 7.736793 8.517313 35 H 6.166112 4.570939 7.090870 5.750997 6.917344 36 H 7.647269 6.265141 8.686721 7.492903 8.623348 37 H 6.512485 5.468101 7.586728 6.707418 7.675670 38 H 6.887027 5.273268 7.747546 6.349553 7.517238 39 H 8.693795 6.914036 9.572505 7.983128 9.260664 40 H 11.119436 10.201011 12.348093 11.524695 12.538557 41 H 11.113128 9.380833 12.035427 10.449436 11.737697 42 H 9.182988 8.602604 10.339697 9.826466 10.637129 43 H 2.913317 4.307053 4.246294 5.305730 5.284607 44 H 9.819648 8.462279 10.591212 9.341209 10.375244 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341803 3.322681 0.000000 34 H 9.886260 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234176 4.681993 0.000000 36 H 9.892004 2.505136 4.715658 4.516768 1.771068 37 H 8.973401 2.479928 4.891431 4.823016 1.768440 38 H 8.688039 4.021712 2.538029 3.479886 3.448042 39 H 10.405980 4.269863 4.487344 4.652017 3.446325 40 H 13.891144 4.515131 6.118418 4.702039 6.468367 41 H 12.874691 5.757684 6.553063 6.206230 5.492550 42 H 11.936029 4.685964 3.633568 2.541751 6.704947 43 H 6.618128 5.157120 4.593337 5.157135 5.899032 44 H 11.396601 6.843620 4.766000 5.174036 7.100781 45 H 4.570971 6.836613 5.865801 6.895556 6.650241 46 H 4.586521 5.539871 4.525008 5.958802 3.686478 47 H 2.666467 8.938913 7.668176 8.969829 8.116822 48 H 2.667200 8.010815 6.718895 8.293379 5.949805 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046422 4.599168 2.390651 0.000000 40 H 4.994795 6.192360 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715912 2.495081 4.285203 42 H 6.209640 6.989638 4.556368 5.338325 4.225041 43 H 6.830803 5.667528 6.562420 8.233625 9.334855 44 H 7.100688 8.264437 3.741262 4.581371 6.583578 45 H 7.981708 6.759221 7.385314 9.195604 11.159096 46 H 5.409111 4.818922 4.404802 5.906561 9.444298 47 H 9.681153 8.514763 8.760326 10.623418 13.249252 48 H 7.714000 7.088232 6.465803 7.962780 11.861795 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391716 7.460995 0.000000 44 H 5.482545 4.154861 9.288133 0.000000 45 H 11.553766 9.165547 2.252270 10.218919 0.000000 46 H 8.366616 8.073712 4.772872 7.742199 4.281011 47 H 13.082161 11.133668 4.696164 11.496030 2.449881 48 H 10.389607 10.275756 6.323412 9.379308 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937732975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539492475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2737 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 1 cycles NFock= 1 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 0.000000615 -0.000003434 -0.000002077 2 9 0.000000369 -0.000003624 -0.000001069 3 9 0.000000221 -0.000000284 -0.000000898 4 8 -0.000000183 0.000001399 0.000000587 5 7 -0.000000822 -0.000001927 0.000003212 6 7 0.000000314 0.000000236 -0.000001362 7 7 -0.000000958 -0.000000397 0.000003952 8 7 -0.000001099 -0.000002460 0.000005254 9 7 -0.000000427 0.000005452 0.000000926 10 6 0.000000004 -0.000000376 -0.000000014 11 6 0.000000470 -0.000000674 -0.000002005 12 6 -0.000000279 -0.000001917 0.000001302 13 6 0.000000060 -0.000000374 -0.000000187 14 6 0.000000787 0.000001039 -0.000003291 15 6 0.000000581 -0.000001074 -0.000001852 16 6 0.000000168 -0.000002003 -0.000000805 17 6 0.000000015 0.000001312 -0.000000018 18 6 0.000000194 -0.000000595 -0.000001340 19 6 0.000000383 -0.000001965 -0.000000995 20 6 -0.000000065 0.000001350 -0.000000265 21 6 -0.000000679 -0.000003125 0.000003614 22 6 0.000000479 -0.000002549 -0.000001552 23 6 0.000000205 -0.000000321 -0.000000595 24 6 0.000000171 0.000000688 -0.000000864 25 6 -0.000001464 -0.000000545 0.000005290 26 6 0.000000299 0.000000026 -0.000000784 27 6 0.000000047 0.000002615 -0.000000465 28 6 0.000000104 0.000001285 -0.000000512 29 6 -0.000000041 0.000003827 0.000000142 30 6 -0.000000171 0.000003148 0.000000054 31 6 -0.000000265 0.000004389 0.000000505 32 1 0.000000700 -0.000001962 -0.000002586 33 1 -0.000000365 -0.000001706 0.000001703 34 1 -0.000000066 -0.000003375 0.000000733 35 1 0.000000609 0.000002310 -0.000002732 36 1 0.000000807 0.000001344 -0.000003445 37 1 0.000001130 0.000000746 -0.000004682 38 1 -0.000000530 0.000001505 0.000001924 39 1 -0.000000140 0.000002626 0.000000296 40 1 0.000000445 -0.000003313 -0.000001361 41 1 -0.000000071 0.000002686 -0.000000050 42 1 -0.000000585 -0.000004514 0.000003026 43 1 0.000000515 -0.000003466 -0.000001609 44 1 -0.000001579 0.000000346 0.000006365 45 1 0.000000326 -0.000001469 -0.000001178 46 1 -0.000000017 0.000003104 -0.000000343 47 1 0.000000061 0.000000708 -0.000000408 48 1 -0.000000275 0.000005311 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000070 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 Trust test= 0.00D+00 RLast= 4.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00247 0.00294 0.00467 0.00676 Eigenvalues --- 0.00742 0.01004 0.01386 0.01534 0.01600 Eigenvalues --- 0.01787 0.01880 0.01974 0.02121 0.02137 Eigenvalues --- 0.02180 0.02189 0.02202 0.02224 0.02236 Eigenvalues --- 0.02244 0.02245 0.02257 0.02288 0.02301 Eigenvalues --- 0.02312 0.02317 0.02328 0.02357 0.02506 Eigenvalues --- 0.02529 0.02564 0.03133 0.03805 0.03996 Eigenvalues --- 0.04759 0.04936 0.05231 0.05621 0.05675 Eigenvalues --- 0.05769 0.06031 0.06152 0.06403 0.06613 Eigenvalues --- 0.07738 0.08277 0.08503 0.09242 0.12421 Eigenvalues --- 0.14829 0.15315 0.15655 0.15987 0.15997 Eigenvalues --- 0.16001 0.16005 0.16008 0.16018 0.16034 Eigenvalues --- 0.16040 0.16073 0.16156 0.16802 0.17096 Eigenvalues --- 0.18406 0.19549 0.20809 0.21994 0.22272 Eigenvalues --- 0.22815 0.22868 0.23357 0.24002 0.24198 Eigenvalues --- 0.24526 0.24755 0.24932 0.25020 0.25082 Eigenvalues --- 0.25449 0.25734 0.26125 0.27330 0.27578 Eigenvalues --- 0.29254 0.29589 0.29664 0.31141 0.32402 Eigenvalues --- 0.32783 0.33120 0.33759 0.34940 0.34973 Eigenvalues --- 0.35029 0.35121 0.35381 0.35634 0.35888 Eigenvalues --- 0.35941 0.35985 0.36011 0.36014 0.36056 Eigenvalues --- 0.36152 0.36344 0.36483 0.36523 0.36666 Eigenvalues --- 0.37289 0.41698 0.42907 0.42967 0.43429 Eigenvalues --- 0.43844 0.44776 0.45701 0.46057 0.46721 Eigenvalues --- 0.47192 0.47460 0.47778 0.48168 0.48428 Eigenvalues --- 0.48839 0.49324 0.49747 0.50580 0.53045 Eigenvalues --- 0.53668 0.53899 0.56395 0.57086 0.61372 Eigenvalues --- 0.65798 0.66182 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.56559292D-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= 1.07183630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004317 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 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 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0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.657342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741463 -1.575644 2.602820 2 9 0 -3.555506 -0.939182 1.736271 3 9 0 -6.925977 -0.954064 -1.501435 4 8 0 -0.782213 0.310123 -1.217536 5 7 0 -2.177639 1.986190 0.806227 6 7 0 1.561670 -1.046298 0.238694 7 7 0 -1.968567 2.726217 -0.303399 8 7 0 -3.789694 3.459428 0.799852 9 7 0 8.652811 0.785433 -1.743733 10 6 0 -1.501966 -0.187030 -0.117426 11 6 0 -0.865049 -1.549588 0.272144 12 6 0 -1.371974 0.812371 1.051546 13 6 0 -2.968250 -0.396566 -0.486174 14 6 0 -0.773334 -2.476922 -0.936328 15 6 0 0.490026 -1.368845 0.889318 16 6 0 -3.929118 -0.765135 0.447866 17 6 0 -3.408127 -0.224615 -1.795765 18 6 0 2.653988 -0.937617 1.067515 19 6 0 -5.261124 -0.958792 0.142378 20 6 0 -4.735937 -0.409043 -2.155689 21 6 0 -3.272527 2.426767 1.439588 22 6 0 2.394050 -1.187759 2.387583 23 6 0 -5.639523 -0.773189 -1.175230 24 6 0 3.949904 -0.572973 0.485802 25 6 0 -2.960290 3.596858 -0.258793 26 6 0 5.119885 -0.547908 1.251959 27 6 0 4.023283 -0.240725 -0.870669 28 6 0 6.329616 -0.198201 0.684540 29 6 0 5.228552 0.109699 -1.449164 30 6 0 6.390545 0.133388 -0.672998 31 6 0 7.638640 0.493315 -1.263932 32 1 0 -1.521606 -1.989201 1.023923 33 1 0 -0.327864 1.109777 1.131679 34 1 0 -1.694835 0.379515 1.993330 35 1 0 -0.095324 -2.053752 -1.672974 36 1 0 -1.753114 -2.610046 -1.391997 37 1 0 -0.396292 -3.451835 -0.632704 38 1 0 -1.016355 1.248804 -1.307217 39 1 0 -2.679294 0.054697 -2.541721 40 1 0 -5.972489 -1.239912 0.903215 41 1 0 -5.070524 -0.274787 -3.173297 42 1 0 -3.641569 1.975398 2.345296 43 1 0 3.068397 -1.165675 3.226084 44 1 0 -3.080708 4.355178 -1.014011 45 1 0 5.090417 -0.809533 2.300183 46 1 0 3.118810 -0.260922 -1.459982 47 1 0 7.229026 -0.182629 1.282705 48 1 0 5.277303 0.366046 -2.497562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429439 0.000000 3 F 8.718997 4.673654 0.000000 4 O 4.524691 4.239916 6.278901 0.000000 5 N 4.943234 3.364714 6.042939 2.975237 0.000000 6 N 2.557740 5.332888 8.664682 3.074780 4.847732 7 N 5.856311 4.484839 6.289331 2.842639 1.350046 8 N 7.009567 4.503277 5.883121 4.799263 2.183849 9 N 9.330414 12.811234 15.677474 9.461632 11.191191 10 C 3.789586 2.866871 5.650108 1.405506 2.456126 11 C 2.830832 3.123271 6.343113 2.384226 3.809181 12 C 3.546220 2.881770 6.362779 2.397667 1.444690 13 C 4.969314 2.361899 4.123732 2.411028 2.823631 14 C 3.953793 4.153060 6.363447 2.801209 4.992788 15 C 1.744154 4.155510 7.802874 2.979322 4.287143 16 C 5.207214 1.352726 3.580032 3.719241 3.281141 17 C 6.196122 3.606605 3.604718 2.741481 3.629342 18 C 2.534165 6.245402 9.918443 4.311124 5.653454 19 C 6.516543 2.334526 2.339633 4.849758 4.315263 20 C 7.348896 4.101441 2.349760 4.126652 4.588570 21 C 5.786581 3.390828 5.781638 4.212144 1.339416 22 C 1.711089 5.990259 10.101583 5.032810 5.785756 23 C 7.458859 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617673 11.062510 5.106285 6.648215 25 C 6.974710 4.991014 6.162932 4.057812 2.083522 26 C 4.695918 8.697704 12.363209 6.455183 7.737841 27 C 4.961600 8.044999 10.990588 4.849386 6.798718 28 C 6.066680 9.968492 13.455875 7.379323 8.784063 29 C 6.276378 9.402490 12.201103 6.018565 7.966158 30 C 6.750104 10.289748 13.386509 7.195569 8.890150 31 C 8.173336 11.677421 14.638285 8.422974 10.142661 32 H 2.790238 2.397233 6.054434 3.295107 4.035034 33 H 3.243332 3.870586 7.397826 2.522834 2.072604 34 H 3.182714 2.295024 6.430915 3.338766 2.055168 35 H 4.383060 4.983781 6.920734 2.503426 5.177220 36 H 4.821977 3.978248 5.432565 3.082283 5.112513 37 H 3.909372 4.680394 7.044880 3.826655 5.900494 38 H 5.133792 4.527404 6.309832 0.971590 2.521699 39 H 6.389514 4.478477 4.487106 2.327578 3.897573 40 H 6.933868 2.574146 2.602535 5.817143 4.981769 41 H 8.296683 5.180788 2.588291 4.749392 5.414556 42 H 5.646874 2.978774 5.845205 4.862390 2.124133 43 H 2.443594 6.793153 11.058107 6.062255 6.581098 44 H 7.928752 5.984959 6.573564 4.656928 3.121043 45 H 4.426276 8.665263 12.604242 6.936553 7.929225 46 H 4.887395 7.431188 10.068759 3.950045 6.183655 47 H 6.765476 10.820546 14.446821 8.406780 9.665203 48 H 7.096330 9.881673 12.314829 6.193491 8.313606 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018089 2.251947 0.000000 9 N 7.587459 10.892882 12.978290 0.000000 10 C 3.201722 2.956233 4.401336 10.330055 0.000000 11 C 2.478585 4.453259 5.824283 10.005285 1.553703 12 C 3.566741 2.419630 3.593833 10.407238 1.543437 13 C 4.633331 3.283983 4.146966 11.748516 1.526391 14 C 2.979866 5.376043 6.881352 10.007350 2.538722 15 C 1.294515 4.923087 6.452614 8.843355 2.525520 16 C 5.501959 4.074027 4.241493 12.865158 2.558286 17 C 5.432593 3.606508 4.522720 12.103269 2.540017 18 C 1.375469 6.055667 7.805556 6.845282 4.386276 19 C 6.824034 4.961748 4.702983 14.149110 3.846347 20 C 6.767497 4.573748 4.959401 13.448236 3.829148 21 C 6.072379 2.197268 1.320271 12.451554 3.520102 22 C 2.308807 6.449265 7.896577 7.754569 4.738720 23 C 7.343769 5.146052 5.023730 14.388304 4.310674 24 C 2.447194 6.821714 8.732712 5.378980 5.498701 25 C 6.500347 1.320424 1.351861 12.040484 4.057648 26 C 3.733094 7.961481 9.779762 4.820118 6.771584 27 C 2.817654 6.710202 8.804794 4.821594 5.576615 28 C 4.863266 8.853705 10.760669 3.501610 7.872544 29 C 4.198955 7.743221 9.879652 3.502704 6.867419 30 C 5.053798 8.759801 10.810602 2.586403 7.918526 31 C 6.446539 9.909940 11.985986 1.159346 9.237317 32 H 3.318470 4.919017 5.906098 10.903085 2.133280 33 H 3.002736 2.713712 4.197051 9.435344 2.149532 34 H 3.964406 3.294982 3.911355 11.009277 2.193961 35 H 2.723062 5.313462 7.082259 9.197599 2.807672 36 H 4.011515 5.450428 6.766858 10.951542 2.749293 37 H 3.221732 6.383480 7.831536 10.053611 3.485251 38 H 3.782003 2.024132 4.125289 9.690099 1.926925 39 H 5.189284 3.556998 4.898091 11.383644 2.705871 40 H 7.565885 5.763462 5.182574 15.000258 4.704875 41 H 7.498194 5.183095 5.600964 13.838267 4.699006 42 H 6.375117 3.221530 2.147717 13.011071 3.913949 43 H 3.347980 7.278398 8.620418 7.726032 5.746740 44 H 7.231659 2.096507 2.143625 12.286213 4.891620 45 H 4.093636 8.313208 9.966514 5.620304 7.049245 46 H 2.434543 6.011829 8.165494 5.639197 4.812430 47 H 5.827075 9.776135 11.615073 3.481900 8.842545 48 H 4.825738 7.930157 10.131752 3.483992 7.206207 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889660 3.057479 0.000000 15 C 1.499933 2.872466 3.846684 2.481309 0.000000 16 C 3.167770 3.064627 1.389799 3.847750 4.481984 17 C 3.535399 3.650813 1.392152 3.571226 4.869757 18 C 3.659337 4.389884 5.858007 4.258096 2.213695 19 C 4.437494 4.369107 2.443041 4.858866 5.813930 20 C 4.709457 4.805669 2.431492 4.633054 6.124049 21 C 4.792731 2.523679 3.431086 5.994757 5.372734 22 C 3.902272 4.468607 6.135040 4.768925 2.429588 23 C 5.049088 5.067989 2.784303 5.161354 6.495270 24 C 4.917641 5.528257 6.988326 5.287386 3.573093 25 C 5.581920 3.463107 3.999900 6.490965 6.154758 26 C 6.146774 6.635868 8.274173 6.575692 4.716041 27 C 5.187960 5.823463 7.003831 5.292676 4.105376 28 C 7.332089 7.776274 9.373379 7.633589 5.959292 29 C 6.545846 7.093253 8.268689 6.555626 5.487096 30 C 7.507952 7.980712 9.375649 7.629169 6.285989 31 C 8.879511 9.308835 10.672531 8.926978 7.694597 32 H 1.090641 2.805701 2.628623 2.154151 2.109413 33 H 2.845978 1.088594 3.443567 4.164073 2.621307 34 H 2.715228 1.085616 2.893411 4.194197 3.008192 35 H 2.151777 4.155418 3.522565 1.086930 2.716077 36 H 2.163931 4.222452 2.682641 1.088727 3.431713 37 H 2.158014 4.687440 3.996386 1.088487 2.727812 38 H 3.216873 2.425016 2.681650 3.752019 3.734439 39 H 3.712553 3.898041 2.124242 3.552332 4.882939 40 H 5.155588 5.039703 3.415712 5.652019 6.463816 41 H 5.584103 5.719308 3.413944 5.321585 6.972913 42 H 4.942929 2.859630 3.754570 6.230488 5.511253 43 H 4.934080 5.325239 7.128358 5.814115 3.485649 44 H 6.436583 4.442722 4.782293 7.211629 7.009796 45 H 6.334683 6.778803 8.536770 6.902084 4.844272 46 H 4.531231 5.256127 6.165954 4.509285 3.695566 47 H 8.270662 8.661446 10.351769 8.615430 6.853903 48 H 7.004956 7.550381 8.521525 6.865138 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614454 6.742106 0.000000 19 C 1.380241 2.780110 7.969023 0.000000 20 C 2.748864 1.388033 8.079568 2.420570 0.000000 21 C 3.406298 4.185179 6.825035 4.135128 4.807224 22 C 6.627486 7.217569 1.368473 7.980918 8.490255 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881456 7.711519 1.466544 9.225498 9.080097 25 C 4.523823 4.143247 7.337621 5.119446 4.774765 26 C 9.087255 9.062016 2.503306 10.448222 10.429217 27 C 8.078008 7.488786 2.473294 9.367075 8.854577 28 C 10.277113 10.048694 3.768773 11.628314 11.426190 29 C 9.392922 8.650094 3.749522 10.663394 10.002965 30 C 10.419171 9.869283 4.258907 11.731116 11.237936 31 C 11.761249 11.082840 5.685945 13.057191 12.439439 32 H 2.761575 3.824051 4.306195 3.977795 4.789442 33 H 4.117272 4.454049 3.617649 5.440105 5.704797 34 H 2.948000 4.202093 4.637266 4.235033 5.204275 35 H 4.566889 3.786223 4.039153 5.583899 4.947056 36 H 3.394670 2.931276 5.316838 4.169781 3.784821 37 H 4.568024 4.564954 4.303050 5.521105 5.514579 38 H 3.952272 2.851353 4.887863 4.999287 4.159765 39 H 3.342426 1.079659 6.515763 3.859715 2.143328 40 H 2.146653 3.858921 8.633336 1.078861 3.402396 41 H 3.828325 2.159554 8.836963 3.390855 1.079583 42 H 3.345661 4.694990 7.053540 4.010645 5.209804 43 H 7.539506 8.249238 2.209788 8.884422 9.510184 44 H 5.392076 4.657558 8.076706 5.859158 5.171171 45 H 9.207881 9.452205 2.733508 10.575103 10.796871 46 H 7.318975 6.535669 2.657483 8.560249 7.886887 47 H 11.204483 11.073742 4.641905 12.566089 12.451270 48 H 9.732076 8.733733 4.614227 10.944538 10.049010 21 22 23 24 25 21 C 0.000000 22 C 6.787752 0.000000 23 C 4.762317 8.797943 0.000000 24 C 7.878556 2.532867 9.734280 0.000000 25 C 2.085930 7.652765 5.207251 8.105102 0.000000 26 C 8.905980 3.021461 11.032083 1.398743 9.206013 27 C 8.104421 3.763971 9.682257 1.398494 7.991979 28 C 9.983071 4.400939 12.126403 2.417226 10.079420 29 C 9.272650 4.943523 10.907318 2.417659 8.979666 30 C 10.153697 5.204283 12.074628 2.792578 9.980245 31 C 11.406175 6.607973 13.338723 4.219635 11.089617 32 H 4.768572 4.223060 4.824127 5.677385 5.909249 33 H 3.240418 3.776874 6.089426 4.641993 3.879259 34 H 2.643290 4.396676 5.189322 5.919708 4.126104 35 H 6.313296 4.840976 5.711894 4.818390 6.491327 36 H 5.974611 5.788531 4.304091 6.340363 6.423946 37 H 6.864771 4.694058 5.912778 5.331821 7.509858 38 H 3.744710 5.587418 5.047728 5.585473 3.223575 39 H 4.672201 7.181960 3.363874 7.314788 4.223461 40 H 4.584978 8.497355 2.156068 9.953538 5.815320 41 H 5.640027 9.352901 2.136454 9.738893 5.285552 42 H 1.077141 6.814400 4.892919 8.220850 3.142380 43 H 7.503634 1.076251 9.764911 2.938961 8.436300 44 H 3.126614 8.501056 5.733557 8.715825 1.076988 45 H 9.008501 2.724168 11.278805 2.156087 9.527776 46 H 7.515342 4.023439 8.777921 2.138731 7.299368 47 H 10.822022 5.060438 13.114486 3.397067 10.976469 48 H 9.635731 5.881505 11.055474 3.397677 9.127331 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782143 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799906 6.114936 8.060059 7.489070 8.365827 33 H 5.695643 4.976518 6.799469 6.207630 7.024757 34 H 6.917380 6.425267 8.150982 7.736721 8.517233 35 H 6.166134 4.570961 7.090895 5.751023 6.917371 36 H 7.647289 6.265160 8.686745 7.492926 8.623374 37 H 6.512523 5.468135 7.586772 6.707458 7.675715 38 H 6.887016 5.273255 7.747529 6.349533 7.517217 39 H 8.693810 6.914060 9.572522 7.983153 9.260685 40 H 11.119408 10.201004 12.348067 11.524689 12.538541 41 H 11.113142 9.380862 12.035446 10.449470 11.737725 42 H 9.182894 8.602534 10.339593 9.826384 10.637031 43 H 2.913315 4.307055 4.246293 5.305731 5.284607 44 H 9.819603 8.462243 10.591153 9.341159 10.375183 45 H 1.080781 3.393615 2.125945 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151206 48 H 3.862513 2.141849 3.398751 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762545 0.000000 33 H 8.341713 3.322694 0.000000 34 H 9.886176 2.565263 1.773227 0.000000 35 H 8.152856 3.051508 4.234155 4.681988 0.000000 36 H 9.892032 2.505137 4.715651 4.516781 1.771068 37 H 8.973450 2.479927 4.891424 4.823018 1.768440 38 H 8.688014 4.021712 2.538023 3.479887 3.448035 39 H 10.406003 4.269845 4.487347 4.652027 3.446328 40 H 13.891128 4.515126 6.118417 4.702044 6.468396 41 H 12.874723 5.757664 6.553065 6.206241 5.492567 42 H 11.935922 4.685970 3.633567 2.541751 6.704953 43 H 6.618128 5.157115 4.593343 5.157099 5.899032 44 H 11.396529 6.843619 4.766001 5.174036 7.100784 45 H 4.570971 6.836616 5.865742 6.895480 6.650261 46 H 4.586521 5.539873 4.524940 5.958750 3.686497 47 H 2.666467 8.938916 7.668096 8.969743 8.116849 48 H 2.667200 8.010818 6.718811 8.293311 5.949830 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929468 4.789097 0.000000 39 H 3.046396 4.599153 2.390660 0.000000 40 H 4.994836 6.192384 5.970174 4.938495 0.000000 41 H 4.430764 6.196506 4.715916 2.495081 4.285203 42 H 6.209663 6.989646 4.556374 5.338352 4.225044 43 H 6.830801 5.667525 6.562448 8.233640 9.334819 44 H 7.100685 8.264438 3.741268 4.581394 6.583554 45 H 7.981727 6.759258 7.385307 9.195615 11.159061 46 H 5.409126 4.818947 4.404792 5.906588 9.444301 47 H 9.681178 8.514809 8.760308 10.623434 13.249220 48 H 7.714023 7.088271 6.465780 7.962808 11.861796 41 42 43 44 45 41 H 0.000000 42 H 6.128631 0.000000 43 H 10.391717 7.460950 0.000000 44 H 5.482560 4.154860 9.288149 0.000000 45 H 11.553773 9.165450 2.252264 10.218875 0.000000 46 H 8.366649 8.073661 4.772874 7.742176 4.281011 47 H 13.082177 11.133554 4.696161 11.495964 2.449881 48 H 10.389648 10.275679 6.323413 9.379256 4.943204 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950715418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552474919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000000 0.000001 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000585 -0.000003314 -0.000001980 2 9 0.000000386 -0.000003739 -0.000001038 3 9 0.000000419 -0.000000268 -0.000000836 4 8 -0.000000123 0.000001475 0.000000611 5 7 -0.000000491 -0.000002174 0.000002786 6 7 0.000000284 0.000000193 -0.000001399 7 7 -0.000001134 -0.000000363 0.000003990 8 7 -0.000001401 -0.000002753 0.000004885 9 7 -0.000000252 0.000005364 0.000000814 10 6 0.000000140 -0.000000013 -0.000000135 11 6 0.000000546 -0.000000849 -0.000001789 12 6 -0.000000295 -0.000001800 0.000001430 13 6 0.000000033 -0.000000332 -0.000000254 14 6 0.000000774 0.000000950 -0.000003444 15 6 0.000000408 -0.000000984 -0.000001918 16 6 0.000000110 -0.000002007 -0.000000704 17 6 -0.000000120 0.000001340 -0.000000163 18 6 0.000000292 -0.000000641 -0.000001226 19 6 0.000000536 -0.000002016 -0.000000807 20 6 0.000000121 0.000001386 -0.000000197 21 6 -0.000000844 -0.000002966 0.000003966 22 6 0.000000541 -0.000002489 -0.000001651 23 6 -0.000000146 -0.000000332 -0.000000973 24 6 0.000000297 0.000000692 -0.000000699 25 6 -0.000001035 -0.000000329 0.000005507 26 6 0.000000241 -0.000000008 -0.000000769 27 6 0.000000045 0.000002706 -0.000000630 28 6 0.000000053 0.000001133 -0.000000172 29 6 -0.000000310 0.000003833 0.000000050 30 6 -0.000000018 0.000003133 -0.000000061 31 6 -0.000000498 0.000004515 0.000000611 32 1 0.000000680 -0.000001983 -0.000002568 33 1 -0.000000380 -0.000001697 0.000001805 34 1 -0.000000099 -0.000003433 0.000000640 35 1 0.000000618 0.000002288 -0.000002744 36 1 0.000000876 0.000001363 -0.000003403 37 1 0.000001098 0.000000758 -0.000004673 38 1 -0.000000617 0.000001417 0.000001945 39 1 -0.000000159 0.000002677 0.000000403 40 1 0.000000375 -0.000003351 -0.000001336 41 1 -0.000000093 0.000002693 -0.000000054 42 1 -0.000000628 -0.000004582 0.000003075 43 1 0.000000533 -0.000003486 -0.000001637 44 1 -0.000001551 0.000000331 0.000006345 45 1 0.000000354 -0.000001484 -0.000001255 46 1 0.000000038 0.000003136 -0.000000326 47 1 0.000000091 0.000000674 -0.000000404 48 1 -0.000000277 0.000005336 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000084 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= 9.91D-11 DEPred=-2.66D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00106 0.00253 0.00301 0.00333 0.00625 Eigenvalues --- 0.00742 0.01005 0.01394 0.01551 0.01604 Eigenvalues --- 0.01813 0.01879 0.01966 0.02121 0.02136 Eigenvalues --- 0.02180 0.02189 0.02207 0.02225 0.02237 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02301 Eigenvalues --- 0.02313 0.02319 0.02328 0.02344 0.02498 Eigenvalues --- 0.02538 0.02577 0.03166 0.03859 0.04026 Eigenvalues --- 0.04806 0.04943 0.05264 0.05618 0.05677 Eigenvalues --- 0.05769 0.06030 0.06224 0.06587 0.06745 Eigenvalues --- 0.07772 0.08352 0.08527 0.09249 0.12552 Eigenvalues --- 0.14947 0.15299 0.15646 0.15987 0.15999 Eigenvalues --- 0.16001 0.16006 0.16008 0.16017 0.16038 Eigenvalues --- 0.16062 0.16073 0.16160 0.16873 0.17096 Eigenvalues --- 0.18446 0.19610 0.20575 0.21988 0.22287 Eigenvalues --- 0.22845 0.22922 0.23338 0.24095 0.24185 Eigenvalues --- 0.24544 0.24753 0.24942 0.25033 0.25087 Eigenvalues --- 0.25463 0.25808 0.26149 0.27383 0.27593 Eigenvalues --- 0.29235 0.29521 0.29655 0.31067 0.32427 Eigenvalues --- 0.32690 0.33149 0.33724 0.34939 0.34972 Eigenvalues --- 0.35043 0.35134 0.35396 0.35604 0.35891 Eigenvalues --- 0.35941 0.35991 0.36012 0.36022 0.36056 Eigenvalues --- 0.36155 0.36346 0.36482 0.36528 0.36685 Eigenvalues --- 0.37097 0.41720 0.42899 0.42979 0.43591 Eigenvalues --- 0.43983 0.44754 0.45695 0.46048 0.46775 Eigenvalues --- 0.47191 0.47446 0.47862 0.48161 0.48423 Eigenvalues --- 0.48820 0.49327 0.49788 0.50639 0.52977 Eigenvalues --- 0.53670 0.53879 0.56409 0.57084 0.61220 Eigenvalues --- 0.65832 0.66169 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.16395204D-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: 0.49983 0.50017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 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 3.29597 0.00000 0.00000 -0.00000 0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 0.00000 1.85412 A18 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0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A40 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 -0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 -0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 -0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 -0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D4 3.13656 0.00000 -0.00000 -0.00000 -0.00000 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00001 -0.00001 -0.80445 D7 1.31890 -0.00000 -0.00000 -0.00001 -0.00001 1.31889 D8 3.02608 0.00000 -0.00000 0.00000 0.00000 3.02609 D9 0.01506 0.00000 0.00000 -0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 -0.00000 0.00001 0.00000 -1.01362 D11 1.06095 -0.00000 -0.00000 0.00001 0.00001 1.06096 D12 3.12926 0.00000 -0.00000 0.00001 0.00001 3.12927 D13 1.96713 -0.00000 -0.00000 0.00001 0.00001 1.96714 D14 -2.24148 -0.00000 -0.00000 0.00001 0.00001 -2.24147 D15 -0.17317 0.00000 -0.00000 0.00001 0.00001 -0.17316 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 -0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00001 -0.00001 0.13186 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 -0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 -0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 -0.00000 0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D30 -0.91701 -0.00000 -0.00001 0.00000 -0.00000 -0.91702 D31 1.23543 -0.00000 -0.00001 0.00000 -0.00001 1.23542 D32 -2.99779 -0.00000 -0.00001 0.00000 -0.00001 -2.99779 D33 -2.97826 -0.00000 -0.00001 0.00000 -0.00001 -2.97827 D34 -0.82582 -0.00000 -0.00001 0.00000 -0.00001 -0.82583 D35 1.22414 -0.00000 -0.00001 0.00000 -0.00001 1.22414 D36 1.17782 -0.00000 -0.00001 0.00000 -0.00000 1.17781 D37 -2.95293 -0.00000 -0.00001 0.00000 -0.00001 -2.95293 D38 -0.90296 -0.00000 -0.00001 0.00000 -0.00000 -0.90296 D39 1.28849 -0.00000 -0.00000 0.00000 -0.00000 1.28849 D40 -0.79374 -0.00000 -0.00000 0.00000 -0.00000 -0.79375 D41 -2.89747 -0.00000 -0.00000 0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 -0.00000 0.00000 0.00000 -2.94915 D43 1.25181 0.00000 -0.00000 0.00000 -0.00000 1.25181 D44 -0.85192 -0.00000 -0.00000 0.00000 -0.00000 -0.85192 D45 -0.83396 -0.00000 -0.00000 0.00000 -0.00000 -0.83396 D46 -2.91619 -0.00000 -0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 -0.00000 0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 -0.00000 0.00000 -0.00000 -3.03714 D49 0.10529 -0.00000 -0.00000 0.00000 -0.00000 0.10529 D50 1.18708 -0.00000 -0.00000 0.00000 -0.00000 1.18708 D51 -1.95368 -0.00000 -0.00000 0.00000 -0.00000 -1.95369 D52 -0.93404 -0.00000 -0.00000 0.00000 -0.00000 -0.93404 D53 2.20839 -0.00000 -0.00000 0.00000 -0.00000 2.20839 D54 1.12747 0.00000 -0.00000 0.00000 0.00000 1.12747 D55 -0.97146 0.00000 -0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 0.00000 -0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 -0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 -0.00000 -0.00000 0.00000 0.00000 -3.13800 D59 1.05009 0.00000 -0.00000 0.00000 0.00000 1.05009 D60 -3.11159 -0.00000 -0.00000 0.00000 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0.00000 -0.00236 D79 0.00266 -0.00000 -0.00000 0.00000 0.00000 0.00267 D80 -3.13586 -0.00000 -0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 -0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 -0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 0.00000 0.00380 D86 -3.13778 -0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05227 0.00000 0.00001 0.00002 0.00003 -3.05224 D90 0.08922 0.00000 0.00001 0.00002 0.00003 0.08925 D91 0.09305 0.00000 0.00001 0.00002 0.00003 0.09309 D92 -3.04864 0.00000 0.00001 0.00002 0.00003 -3.04861 D93 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 -0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 0.00000 0.00000 -3.13871 D102 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13166 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D107 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 -0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 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 0.000020 0.000004 NO Predicted change in Energy=-1.947776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741467 -1.575619 2.602832 2 9 0 -3.555512 -0.939188 1.736267 3 9 0 -6.925968 -0.954078 -1.501454 4 8 0 -0.782209 0.310129 -1.217527 5 7 0 -2.177652 1.986192 0.806228 6 7 0 1.561672 -1.046293 0.238701 7 7 0 -1.968580 2.726217 -0.303400 8 7 0 -3.789709 3.459429 0.799848 9 7 0 8.652812 0.785411 -1.743749 10 6 0 -1.501966 -0.187025 -0.117420 11 6 0 -0.865047 -1.549581 0.272156 12 6 0 -1.371984 0.812376 1.051553 13 6 0 -2.968248 -0.396566 -0.486174 14 6 0 -0.773328 -2.476919 -0.936314 15 6 0 0.490028 -1.368833 0.889329 16 6 0 -3.929119 -0.765140 0.447861 17 6 0 -3.408120 -0.224616 -1.795767 18 6 0 2.653992 -0.937610 1.067519 19 6 0 -5.261122 -0.958801 0.142367 20 6 0 -4.735927 -0.409049 -2.155698 21 6 0 -3.272540 2.426770 1.439588 22 6 0 2.394055 -1.187741 2.387590 23 6 0 -5.639516 -0.773199 -1.175244 24 6 0 3.949907 -0.572972 0.485802 25 6 0 -2.960303 3.596858 -0.258796 26 6 0 5.119896 -0.547942 1.251949 27 6 0 4.023278 -0.240696 -0.870663 28 6 0 6.329627 -0.198240 0.684525 29 6 0 5.228546 0.109723 -1.449162 30 6 0 6.390547 0.133378 -0.673007 31 6 0 7.638641 0.493300 -1.263945 32 1 0 -1.521603 -1.989193 1.023935 33 1 0 -0.327876 1.109786 1.131694 34 1 0 -1.694851 0.379518 1.993334 35 1 0 -0.095317 -2.053751 -1.672960 36 1 0 -1.753108 -2.610045 -1.391984 37 1 0 -0.396287 -3.451830 -0.632685 38 1 0 -1.016358 1.248807 -1.307212 39 1 0 -2.679283 0.054700 -2.541719 40 1 0 -5.972491 -1.239924 0.903199 41 1 0 -5.070509 -0.274793 -3.173308 42 1 0 -3.641583 1.975403 2.345296 43 1 0 3.068404 -1.165650 3.226089 44 1 0 -3.080721 4.355176 -1.014016 45 1 0 5.090435 -0.809593 2.300166 46 1 0 3.118798 -0.260868 -1.459967 47 1 0 7.229043 -0.182695 1.282681 48 1 0 5.277290 0.366093 -2.497555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429448 0.000000 3 F 8.719005 4.673654 0.000000 4 O 4.524685 4.239918 6.278902 0.000000 5 N 4.943232 3.364716 6.042937 2.975236 0.000000 6 N 2.557740 5.332893 8.664680 3.074778 4.847741 7 N 5.856307 4.484840 6.289325 2.842637 1.350046 8 N 7.009566 4.503283 5.883125 4.799265 2.183849 9 N 9.330413 12.811243 15.677465 9.461629 11.191211 10 C 3.789585 2.866873 5.650108 1.405506 2.456125 11 C 2.830833 3.123269 6.343113 2.384226 3.809180 12 C 3.546218 2.881772 6.362778 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153054 6.363443 2.801212 4.992788 15 C 1.744155 4.155514 7.802875 2.979319 4.287145 16 C 5.207221 1.352726 3.580032 3.719242 3.281141 17 C 6.196124 3.606606 3.604718 2.741481 3.629339 18 C 2.534165 6.245412 9.918444 4.311121 5.653466 19 C 6.516551 2.334526 2.339633 4.849758 4.315262 20 C 7.348900 4.101441 2.349760 4.126653 4.588567 21 C 5.786581 3.390836 5.781644 4.212147 1.339416 22 C 1.711089 5.990271 10.101588 5.032805 5.785763 23 C 7.458866 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617683 11.062508 5.106283 6.648231 25 C 6.974707 4.991018 6.162932 4.057813 2.083522 26 C 4.695918 8.697721 12.363212 6.455187 7.737875 27 C 4.961599 8.045000 10.990578 4.849374 6.798715 28 C 6.066680 9.968508 13.455876 7.379326 8.784096 29 C 6.276377 9.402492 12.201091 6.018554 7.966159 30 C 6.750103 10.289756 13.386503 7.195566 8.890168 31 C 8.173335 11.677430 14.638278 8.422971 10.142680 32 H 2.790241 2.397230 6.054438 3.295108 4.035031 33 H 3.243323 3.870587 7.397826 2.522838 2.072604 34 H 3.182718 2.295023 6.430911 3.338766 2.055168 35 H 4.383060 4.983777 6.920729 2.503431 5.177222 36 H 4.821980 3.978238 5.432559 3.082287 5.112510 37 H 3.909376 4.680386 7.044875 3.826658 5.900493 38 H 5.133788 4.527405 6.309828 0.971590 2.521700 39 H 6.389513 4.478477 4.487106 2.327578 3.897569 40 H 6.933878 2.574146 2.602534 5.817144 4.981769 41 H 8.296687 5.180788 2.588292 4.749392 5.414553 42 H 5.646876 2.978785 5.845214 4.862393 2.124133 43 H 2.443595 6.793167 11.058115 6.062249 6.581105 44 H 7.928747 5.984962 6.573561 4.656928 3.121043 45 H 4.426277 8.665286 12.604251 6.936562 7.929272 46 H 4.887393 7.431181 10.068743 3.950022 6.183632 47 H 6.765477 10.820566 14.446826 8.406787 9.665246 48 H 7.096329 9.881670 12.314812 6.193476 8.313595 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587458 10.892901 12.978312 0.000000 10 C 3.201724 2.956230 4.401338 10.330057 0.000000 11 C 2.478584 4.453257 5.824284 10.005283 1.553703 12 C 3.566752 2.419630 3.593833 10.407256 1.543436 13 C 4.633332 3.283979 4.146969 11.748514 1.526391 14 C 2.979862 5.376042 6.881354 10.007341 2.538722 15 C 1.294515 4.923087 6.452617 8.843354 2.525520 16 C 5.501962 4.074025 4.241498 12.865160 2.558287 17 C 5.432591 3.606501 4.522722 12.103261 2.540017 18 C 1.375469 6.055676 7.805567 6.845281 4.386279 19 C 6.824035 4.961744 4.702988 14.149109 3.846347 20 C 6.767494 4.573741 4.959405 13.448225 3.829148 21 C 6.072389 2.197268 1.320271 12.451575 3.520105 22 C 2.308807 6.449269 7.896584 7.754568 4.738721 23 C 7.343768 5.146047 5.023735 14.388298 4.310675 24 C 2.447194 6.821728 8.732728 5.378979 5.498704 25 C 6.500355 1.320424 1.351861 12.040505 4.057648 26 C 3.733093 7.961515 9.779800 4.820117 6.771594 27 C 2.817655 6.710195 8.804788 4.821594 5.576609 28 C 4.863265 8.853738 10.760706 3.501610 7.872553 29 C 4.198955 7.743218 9.879650 3.502704 6.867414 30 C 5.053797 8.759818 10.810620 2.586403 7.918528 31 C 6.446538 9.909958 11.986007 1.159346 9.237319 32 H 3.318469 4.919014 5.906098 10.903083 2.133280 33 H 3.002750 2.713716 4.197050 9.435367 2.149533 34 H 3.964419 3.294982 3.911354 11.009299 2.193959 35 H 2.723055 5.313464 7.082264 9.197587 2.807673 36 H 4.011510 5.450425 6.766859 10.951530 2.749292 37 H 3.221727 6.383479 7.831537 10.053600 3.485251 38 H 3.782007 2.024130 4.125290 9.690106 1.926924 39 H 5.189280 3.556990 4.898091 11.383632 2.705870 40 H 7.565888 5.763459 5.182580 15.000260 4.704875 41 H 7.498189 5.183087 5.600967 13.838252 4.699006 42 H 6.375128 3.221530 2.147717 13.011092 3.913953 43 H 3.347980 7.278401 8.620424 7.726031 5.746741 44 H 7.231665 2.096506 2.143625 12.286233 4.891620 45 H 4.093633 8.313254 9.966567 5.620304 7.049259 46 H 2.434545 6.011800 8.165466 5.639197 4.812415 47 H 5.827073 9.776179 11.615123 3.481900 8.842557 48 H 4.825738 7.930141 10.131735 3.483992 7.206198 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057477 0.000000 15 C 1.499933 2.872469 3.846685 2.481309 0.000000 16 C 3.167769 3.064627 1.389799 3.847745 4.481986 17 C 3.535400 3.650812 1.392152 3.571226 4.869756 18 C 3.659336 4.389896 5.858009 4.258091 2.213695 19 C 4.437494 4.369106 2.443040 4.858861 5.813932 20 C 4.709458 4.805668 2.431492 4.633052 6.124049 21 C 4.792733 2.523679 3.431091 5.994759 5.372738 22 C 3.902272 4.468614 6.135044 4.768923 2.429588 23 C 5.049089 5.067988 2.784303 5.161350 6.495272 24 C 4.917640 5.528272 6.988328 5.287379 3.573093 25 C 5.581921 3.463107 3.999900 6.490967 6.154759 26 C 6.146772 6.635897 8.274180 6.575677 4.716040 27 C 5.187960 5.823463 7.003824 5.292677 4.105376 28 C 7.332087 7.776301 9.373385 7.633575 5.959291 29 C 6.545845 7.093256 8.268682 6.555625 5.487095 30 C 7.507950 7.980728 9.375648 7.629160 6.285988 31 C 8.879509 9.308851 10.672529 8.926969 7.694596 32 H 1.090641 2.805697 2.628625 2.154152 2.109413 33 H 2.845978 1.088594 3.443568 4.164077 2.621309 34 H 2.715226 1.085615 2.893408 4.194195 3.008198 35 H 2.151777 4.155422 3.522563 1.086930 2.716075 36 H 2.163931 4.222451 2.682637 1.088726 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727812 38 H 3.216873 2.425018 2.681647 3.752021 3.734439 39 H 3.712555 3.898039 2.124242 3.552335 4.882937 40 H 5.155588 5.039703 3.415712 5.652013 6.463819 41 H 5.584104 5.719307 3.413945 5.321585 6.972913 42 H 4.942932 2.859630 3.754576 6.230491 5.511258 43 H 4.934081 5.325246 7.128362 5.814114 3.485650 44 H 6.436583 4.442722 4.782292 7.211630 7.009796 45 H 6.334680 6.778840 8.536782 6.902064 4.844270 46 H 4.531230 5.256111 6.165940 4.509295 3.695566 47 H 8.270660 8.661481 10.351779 8.615413 6.853902 48 H 7.004956 7.550376 8.521514 6.865142 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614459 6.742104 0.000000 19 C 1.380241 2.780109 7.969027 0.000000 20 C 2.748864 1.388033 8.079567 2.420570 0.000000 21 C 3.406304 4.185183 6.825048 4.135135 4.807229 22 C 6.627493 7.217570 1.368473 7.980926 8.490257 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711515 1.466544 9.225501 9.080094 25 C 4.523825 4.143246 7.337630 5.119447 4.774763 26 C 9.087266 9.062018 2.503305 10.448231 10.429218 27 C 8.078005 7.488774 2.473294 9.367069 8.854565 28 C 10.277123 10.048694 3.768772 11.628321 11.426188 29 C 9.392918 8.650082 3.749522 10.663388 10.002951 30 C 10.419174 9.869276 4.258907 11.731116 11.237927 31 C 11.761251 11.082832 5.685944 13.057190 12.439429 32 H 2.761576 3.824055 4.306196 3.977798 4.789447 33 H 4.117272 4.454050 3.617663 5.440105 5.704798 34 H 2.947996 4.202089 4.637283 4.235029 5.204271 35 H 4.566885 3.786222 4.039145 5.583894 4.947054 36 H 3.394662 2.931276 5.316834 4.169773 3.784819 37 H 4.568018 4.564955 4.303045 5.521098 5.514577 38 H 3.952270 2.851348 4.887867 4.999284 4.159760 39 H 3.342426 1.079659 6.515758 3.859714 2.143328 40 H 2.146653 3.858920 8.633342 1.078861 3.402395 41 H 3.828325 2.159554 8.836960 3.390855 1.079584 42 H 3.345670 4.694996 7.053554 4.010656 5.209812 43 H 7.539515 8.249239 2.209788 8.884432 9.510186 44 H 5.392077 4.657555 8.076713 5.859157 5.171168 45 H 9.207897 9.452211 2.733507 10.575117 10.796876 46 H 7.318964 6.535651 2.657482 8.560237 7.886869 47 H 11.204496 11.073745 4.641905 12.566100 12.451272 48 H 9.732067 8.733716 4.614227 10.944527 10.048991 21 22 23 24 25 21 C 0.000000 22 C 6.787761 0.000000 23 C 4.762323 8.797948 0.000000 24 C 7.878573 2.532867 9.734280 0.000000 25 C 2.085930 7.652770 5.207251 8.105116 0.000000 26 C 8.906016 3.021462 11.032088 1.398743 9.206049 27 C 8.104418 3.763970 9.682247 1.398494 7.991971 28 C 9.983106 4.400940 12.126405 2.417226 10.079455 29 C 9.272651 4.943522 10.907307 2.417659 8.979662 30 C 10.153716 5.204282 12.074624 2.792578 9.980263 31 C 11.406195 6.607972 13.338717 4.219634 11.089635 32 H 4.768572 4.223062 4.824131 5.677384 5.909249 33 H 3.240416 3.776879 6.089427 4.642013 3.879260 34 H 2.643289 4.396691 5.189318 5.919728 4.126104 35 H 6.313301 4.840972 5.711890 4.818381 6.491331 36 H 5.974611 5.788530 4.304086 6.340356 6.423946 37 H 6.864772 4.694057 5.912774 5.331814 7.509859 38 H 3.744712 5.587418 5.047724 5.585479 3.223575 39 H 4.672203 7.181957 3.363874 7.314781 4.223458 40 H 4.584986 8.497365 2.156068 9.953543 5.815322 41 H 5.640031 9.352902 2.136455 9.738886 5.285550 42 H 1.077141 6.814411 4.892928 8.220867 3.142381 43 H 7.503642 1.076251 9.764918 2.938961 8.436303 44 H 3.126614 8.501059 5.733555 8.715837 1.076988 45 H 9.008551 2.724170 11.278814 2.156087 9.527826 46 H 7.515319 4.023436 8.777905 2.138731 7.299337 47 H 10.822069 5.060439 13.114492 3.397067 10.976517 48 H 9.635719 5.881503 11.055458 3.397677 9.127312 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114936 8.060057 7.489070 8.365825 33 H 5.695678 4.976522 6.799503 6.207638 7.024779 34 H 6.917414 6.425273 8.151014 7.736730 8.517254 35 H 6.166117 4.570959 7.090878 5.751019 6.917360 36 H 7.647276 6.265159 8.686731 7.492923 8.623364 37 H 6.512502 5.468141 7.586752 6.707461 7.675706 38 H 6.887033 5.273246 7.747545 6.349527 7.517223 39 H 8.693808 6.914045 9.572518 7.983137 9.260675 40 H 11.119420 10.201001 12.348077 11.524685 12.538544 41 H 11.113139 9.380847 12.035441 10.449453 11.737713 42 H 9.182930 8.602533 10.339628 9.826386 10.637050 43 H 2.913317 4.307052 4.246294 5.305729 5.284606 44 H 9.819637 8.462233 10.591189 9.341152 10.375200 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762543 0.000000 33 H 8.341735 3.322690 0.000000 34 H 9.886197 2.565256 1.773227 0.000000 35 H 8.152844 3.051509 4.234163 4.681989 0.000000 36 H 9.892022 2.505138 4.715653 4.516775 1.771068 37 H 8.973439 2.479927 4.891427 4.823015 1.768440 38 H 8.688020 4.021712 2.538030 3.479888 3.448040 39 H 10.405991 4.269849 4.487348 4.652023 3.446330 40 H 13.891130 4.515128 6.118417 4.702041 6.468391 41 H 12.874709 5.757669 6.553066 6.206237 5.492565 42 H 11.935942 4.685971 3.633563 2.541750 6.704958 43 H 6.618126 5.157118 4.593345 5.157114 5.899028 44 H 11.396547 6.843618 4.766002 5.174035 7.100787 45 H 4.570971 6.836612 5.865785 6.895523 6.650239 46 H 4.586521 5.539874 4.524927 5.958741 3.686507 47 H 2.666466 8.938914 7.668137 8.969782 8.116828 48 H 2.667200 8.010819 6.718811 8.293311 5.949833 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929469 4.789099 0.000000 39 H 3.046401 4.599156 2.390653 0.000000 40 H 4.994826 6.192376 5.970172 4.938494 0.000000 41 H 4.430764 6.196506 4.715910 2.495081 4.285202 42 H 6.209664 6.989648 4.556376 5.338355 4.225056 43 H 6.830801 5.667525 6.562447 8.233637 9.334833 44 H 7.100684 8.264438 3.741267 4.581389 6.583555 45 H 7.981708 6.759227 7.385331 9.195617 11.159078 46 H 5.409133 4.818969 4.404767 5.906566 9.444291 47 H 9.681161 8.514782 8.760330 10.623432 13.249235 48 H 7.714025 7.088283 6.465765 7.962787 11.861787 41 42 43 44 45 41 H 0.000000 42 H 6.128638 0.000000 43 H 10.391718 7.460961 0.000000 44 H 5.482555 4.154861 9.288151 0.000000 45 H 11.553775 9.165499 2.252270 10.218925 0.000000 46 H 8.366629 8.073642 4.772871 7.742142 4.281011 47 H 13.082174 11.133600 4.696164 11.496013 2.449882 48 H 10.389626 10.275670 6.323410 9.379233 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946660023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548419573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2440 941. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000624 -0.000003401 -0.000002064 2 9 0.000000363 -0.000003677 -0.000001036 3 9 0.000000186 -0.000000297 -0.000000929 4 8 -0.000000194 0.000001450 0.000000599 5 7 -0.000000666 -0.000001871 0.000003066 6 7 0.000000279 0.000000199 -0.000001362 7 7 -0.000000986 -0.000000192 0.000004038 8 7 -0.000001242 -0.000002441 0.000005153 9 7 -0.000000303 0.000005467 0.000000852 10 6 -0.000000039 -0.000000346 -0.000000014 11 6 0.000000546 -0.000000746 -0.000001947 12 6 -0.000000282 -0.000002011 0.000001327 13 6 0.000000099 -0.000000355 -0.000000294 14 6 0.000000787 0.000001073 -0.000003286 15 6 0.000000479 -0.000001054 -0.000001878 16 6 0.000000286 -0.000001981 -0.000000762 17 6 -0.000000033 0.000001352 -0.000000029 18 6 0.000000384 -0.000000571 -0.000001298 19 6 0.000000250 -0.000002037 -0.000001001 20 6 0.000000023 0.000001398 -0.000000250 21 6 -0.000000869 -0.000003180 0.000003623 22 6 0.000000458 -0.000002519 -0.000001636 23 6 0.000000247 -0.000000302 -0.000000637 24 6 0.000000135 0.000000677 -0.000000837 25 6 -0.000001218 -0.000000691 0.000005294 26 6 0.000000261 0.000000024 -0.000000821 27 6 0.000000053 0.000002611 -0.000000381 28 6 0.000000098 0.000001276 -0.000000557 29 6 0.000000018 0.000003846 0.000000139 30 6 -0.000000030 0.000003184 0.000000013 31 6 -0.000000586 0.000004301 0.000000645 32 1 0.000000721 -0.000001962 -0.000002597 33 1 -0.000000364 -0.000001700 0.000001708 34 1 -0.000000083 -0.000003366 0.000000759 35 1 0.000000601 0.000002297 -0.000002737 36 1 0.000000811 0.000001344 -0.000003444 37 1 0.000001126 0.000000746 -0.000004679 38 1 -0.000000514 0.000001479 0.000001943 39 1 -0.000000163 0.000002634 0.000000327 40 1 0.000000435 -0.000003336 -0.000001338 41 1 -0.000000071 0.000002692 -0.000000029 42 1 -0.000000619 -0.000004544 0.000003077 43 1 0.000000510 -0.000003476 -0.000001603 44 1 -0.000001587 0.000000352 0.000006391 45 1 0.000000338 -0.000001453 -0.000001197 46 1 -0.000000017 0.000003102 -0.000000364 47 1 0.000000040 0.000000708 -0.000000406 48 1 -0.000000292 0.000005295 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000037 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= -1.33D-10 DEPred=-1.95D-11 R= 6.82D+00 Trust test= 6.82D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00090 0.00238 0.00307 0.00390 0.00612 Eigenvalues --- 0.00741 0.01006 0.01387 0.01548 0.01602 Eigenvalues --- 0.01801 0.01878 0.01967 0.02121 0.02137 Eigenvalues --- 0.02180 0.02190 0.02207 0.02225 0.02237 Eigenvalues --- 0.02243 0.02247 0.02257 0.02287 0.02303 Eigenvalues --- 0.02312 0.02318 0.02328 0.02352 0.02501 Eigenvalues --- 0.02535 0.02570 0.03163 0.03845 0.04048 Eigenvalues --- 0.04787 0.04941 0.05261 0.05618 0.05677 Eigenvalues --- 0.05769 0.06035 0.06222 0.06591 0.06813 Eigenvalues --- 0.07784 0.08354 0.08489 0.09314 0.12647 Eigenvalues --- 0.14920 0.15396 0.15653 0.15989 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16018 0.16036 Eigenvalues --- 0.16069 0.16075 0.16162 0.16872 0.17099 Eigenvalues --- 0.18426 0.19972 0.20784 0.21989 0.22336 Eigenvalues --- 0.22864 0.22927 0.23369 0.24110 0.24232 Eigenvalues --- 0.24541 0.24753 0.24950 0.25016 0.25083 Eigenvalues --- 0.25458 0.25803 0.26139 0.27356 0.27617 Eigenvalues --- 0.29214 0.29623 0.29715 0.31126 0.32403 Eigenvalues --- 0.32692 0.33207 0.33772 0.34952 0.34974 Eigenvalues --- 0.35063 0.35147 0.35391 0.35615 0.35890 Eigenvalues --- 0.35941 0.35990 0.36011 0.36019 0.36058 Eigenvalues --- 0.36157 0.36333 0.36483 0.36525 0.36665 Eigenvalues --- 0.37315 0.41838 0.42961 0.43034 0.43593 Eigenvalues --- 0.44009 0.44942 0.45694 0.46158 0.46725 Eigenvalues --- 0.47209 0.47464 0.47946 0.48170 0.48427 Eigenvalues --- 0.48838 0.49472 0.49834 0.50666 0.52949 Eigenvalues --- 0.53678 0.53914 0.56416 0.57149 0.61270 Eigenvalues --- 0.65810 0.66270 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.33717210D-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: 0.48384 0.51616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003511 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 -0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 -0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 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0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 -0.00000 0.00000 2.12506 A64 2.08308 -0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.07504 -0.00000 -0.00000 0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 -0.00000 0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 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-3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000035 0.000004 NO Predicted change in Energy=-1.197397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575572 2.602844 2 9 0 -3.555524 -0.939229 1.736255 3 9 0 -6.925952 -0.954093 -1.501496 4 8 0 -0.782205 0.310157 -1.217496 5 7 0 -2.177681 1.986192 0.806254 6 7 0 1.561679 -1.046287 0.238704 7 7 0 -1.968588 2.726234 -0.303360 8 7 0 -3.789757 3.459409 0.799847 9 7 0 8.652827 0.785345 -1.743784 10 6 0 -1.501969 -0.187013 -0.117401 11 6 0 -0.865041 -1.549567 0.272167 12 6 0 -1.372010 0.812380 1.051581 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773319 -2.476898 -0.936307 15 6 0 0.490034 -1.368813 0.889338 16 6 0 -3.929121 -0.765162 0.447848 17 6 0 -3.408108 -0.224591 -1.795765 18 6 0 2.654000 -0.937593 1.067520 19 6 0 -5.261120 -0.958831 0.142339 20 6 0 -4.735910 -0.409029 -2.155711 21 6 0 -3.272592 2.426750 1.439589 22 6 0 2.394063 -1.187702 2.387594 23 6 0 -5.639504 -0.773207 -1.175271 24 6 0 3.949916 -0.572971 0.485795 25 6 0 -2.960323 3.596862 -0.258772 26 6 0 5.119904 -0.547920 1.251944 27 6 0 4.023290 -0.240733 -0.870678 28 6 0 6.329636 -0.198235 0.684513 29 6 0 5.228560 0.109669 -1.449185 30 6 0 6.390559 0.133345 -0.673028 31 6 0 7.638655 0.493248 -1.263974 32 1 0 -1.521593 -1.989187 1.023947 33 1 0 -0.327905 1.109796 1.131741 34 1 0 -1.694888 0.379513 1.993355 35 1 0 -0.095315 -2.053722 -1.672954 36 1 0 -1.753100 -2.610030 -1.391973 37 1 0 -0.396269 -3.451808 -0.632684 38 1 0 -1.016355 1.248836 -1.307172 39 1 0 -2.679268 0.054745 -2.541707 40 1 0 -5.972491 -1.239975 0.903161 41 1 0 -5.070485 -0.274758 -3.173321 42 1 0 -3.641653 1.975367 2.345283 43 1 0 3.068412 -1.165602 3.226093 44 1 0 -3.080730 4.355187 -1.013986 45 1 0 5.090440 -0.809541 2.300168 46 1 0 3.118812 -0.260920 -1.459985 47 1 0 7.229050 -0.182674 1.282670 48 1 0 5.277306 0.366009 -2.497585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524662 4.239918 6.278902 0.000000 5 N 4.943215 3.364735 6.042935 2.975233 0.000000 6 N 2.557740 5.332905 8.664680 3.074776 4.847768 7 N 5.856278 4.484864 6.289339 2.842636 1.350046 8 N 7.009557 4.503303 5.883103 4.799253 2.183849 9 N 9.330413 12.811271 15.677458 9.461639 11.191275 10 C 3.789574 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123262 6.343116 2.384225 3.809182 12 C 3.546201 2.881778 6.362775 2.397667 1.444690 13 C 4.969316 2.361899 4.123732 2.411028 2.823628 14 C 3.953805 4.153031 6.363431 2.801218 4.992787 15 C 1.744155 4.155520 7.802880 2.979308 4.287151 16 C 5.207229 1.352726 3.580032 3.719242 3.281150 17 C 6.196124 3.606606 3.604718 2.741481 3.629327 18 C 2.534165 6.245430 9.918447 4.311111 5.653488 19 C 6.516563 2.334526 2.339633 4.849759 4.315268 20 C 7.348905 4.101441 2.349760 4.126653 4.588557 21 C 5.786577 3.390851 5.781619 4.212137 1.339416 22 C 1.711089 5.990289 10.101597 5.032786 5.785766 23 C 7.458876 3.584344 1.339436 4.976828 4.850252 24 C 3.972557 7.617704 11.062508 5.106279 6.648268 25 C 6.974685 4.991044 6.162935 4.057805 2.083522 26 C 4.695918 8.697742 12.363213 6.455177 7.737901 27 C 4.961600 8.045024 10.990574 4.849386 6.798775 28 C 6.066680 9.968531 13.455875 7.379321 8.784133 29 C 6.276377 9.402517 12.201085 6.018568 7.966225 30 C 6.750103 10.289782 13.386498 7.195571 8.890223 31 C 8.173335 11.677457 14.638272 8.422979 10.142741 32 H 2.790245 2.397221 6.054451 3.295108 4.035032 33 H 3.243289 3.870590 7.397824 2.522840 2.072603 34 H 3.182718 2.295026 6.430903 3.338766 2.055168 35 H 4.383068 4.983758 6.920707 2.503434 5.177222 36 H 4.821988 3.978206 5.432543 3.082300 5.112507 37 H 3.909394 4.680365 7.044869 3.826661 5.900493 38 H 5.133758 4.527411 6.309834 0.971590 2.521694 39 H 6.389508 4.478478 4.487105 2.327578 3.897552 40 H 6.933894 2.574146 2.602535 5.817144 4.981780 41 H 8.296691 5.180788 2.588291 4.749392 5.414538 42 H 5.646886 2.978793 5.845174 4.862382 2.124133 43 H 2.443595 6.793187 11.058126 6.062227 6.581104 44 H 7.928721 5.984989 6.573572 4.656920 3.121043 45 H 4.426276 8.665305 12.604255 6.936544 7.929281 46 H 4.887394 7.431205 10.068738 3.950046 6.183704 47 H 6.765476 10.820589 14.446825 8.406778 9.665276 48 H 7.096329 9.881697 12.314803 6.193498 8.313674 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018122 2.251947 0.000000 9 N 7.587458 10.892949 12.978389 0.000000 10 C 3.201734 2.956234 4.401331 10.330077 0.000000 11 C 2.478584 4.453259 5.824281 10.005283 1.553703 12 C 3.566782 2.419630 3.593833 10.407312 1.543436 13 C 4.633336 3.283990 4.146956 11.748524 1.526391 14 C 2.979852 5.376046 6.881342 10.007322 2.538722 15 C 1.294515 4.923084 6.452623 8.843354 2.525519 16 C 5.501968 4.074045 4.241500 12.865175 2.558287 17 C 5.432590 3.606502 4.522689 12.103257 2.540017 18 C 1.375469 6.055680 7.805592 6.845281 4.386283 19 C 6.824040 4.961765 4.702985 14.149118 3.846347 20 C 6.767492 4.573745 4.959369 13.448215 3.829148 21 C 6.072420 2.197268 1.320271 12.451655 3.520097 22 C 2.308807 6.449252 7.896594 7.754569 4.738717 23 C 7.343769 5.146061 5.023713 14.388295 4.310674 24 C 2.447194 6.821746 8.732769 5.378979 5.498714 25 C 6.500370 1.320424 1.351861 12.040563 4.057646 26 C 3.733093 7.961518 9.779833 4.820117 6.771599 27 C 2.817654 6.710242 8.804851 4.821593 5.576629 28 C 4.863266 8.853753 10.760751 3.501610 7.872561 29 C 4.198955 7.743272 9.879723 3.502704 6.867436 30 C 5.053798 8.759856 10.810684 2.586403 7.918544 31 C 6.446538 9.910002 11.986078 1.159346 9.237337 32 H 3.318468 4.919018 5.906097 10.903081 2.133281 33 H 3.002788 2.713711 4.197053 9.435436 2.149534 34 H 3.964458 3.294982 3.911355 11.009365 2.193960 35 H 2.723048 5.313465 7.082249 9.197570 2.807672 36 H 4.011503 5.450434 6.766841 10.951514 2.749293 37 H 3.221709 6.383482 7.831528 10.053564 3.485251 38 H 3.782007 2.024127 4.125278 9.690125 1.926925 39 H 5.189276 3.556981 4.898050 11.383622 2.705871 40 H 7.565893 5.763484 5.182588 15.000273 4.704875 41 H 7.498185 5.183087 5.600922 13.838233 4.699006 42 H 6.375165 3.221530 2.147717 13.011183 3.913943 43 H 3.347980 7.278379 8.620434 7.726032 5.746736 44 H 7.231675 2.096506 2.143625 12.286283 4.891619 45 H 4.093634 8.313239 9.966584 5.620304 7.049258 46 H 2.434545 6.011864 8.165538 5.639196 4.812443 47 H 5.827074 9.776185 11.615162 3.481900 8.842563 48 H 4.825738 7.930213 10.131822 3.483992 7.206225 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057469 0.000000 15 C 1.499933 2.872478 3.846686 2.481309 0.000000 16 C 3.167766 3.064629 1.389799 3.847727 4.481991 17 C 3.535406 3.650807 1.392152 3.571227 4.869757 18 C 3.659336 4.389921 5.858013 4.258086 2.213695 19 C 4.437492 4.369106 2.443041 4.858843 5.813937 20 C 4.709464 4.805662 2.431492 4.633050 6.124051 21 C 4.792731 2.523679 3.431075 5.994748 5.372749 22 C 3.902273 4.468619 6.135045 4.768926 2.429588 23 C 5.049091 5.067985 2.784303 5.161339 6.495275 24 C 4.917640 5.528309 6.988333 5.287369 3.573093 25 C 5.581920 3.463107 3.999902 6.490963 6.154758 26 C 6.146773 6.635925 8.274183 6.575673 4.716040 27 C 5.187959 5.823520 7.003834 5.292656 4.105376 28 C 7.332087 7.776337 9.373389 7.633566 5.959291 29 C 6.545845 7.093317 8.268692 6.555603 5.487096 30 C 7.507950 7.980779 9.375656 7.629144 6.285989 31 C 8.879508 9.308906 10.672538 8.926951 7.694596 32 H 1.090641 2.805693 2.628634 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164083 2.621314 34 H 2.715231 1.085615 2.893404 4.194196 3.008219 35 H 2.151778 4.155427 3.522549 1.086930 2.716076 36 H 2.163931 4.222449 2.682628 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216873 2.425016 2.681651 3.752027 3.734427 39 H 3.712563 3.898032 2.124242 3.552347 4.882935 40 H 5.155585 5.039705 3.415712 5.651991 6.463825 41 H 5.584111 5.719300 3.413945 5.321587 6.972914 42 H 4.942929 2.859631 3.754553 6.230476 5.511275 43 H 4.934081 5.325247 7.128364 5.814118 3.485650 44 H 6.436582 4.442722 4.782297 7.211627 7.009791 45 H 6.334681 6.778853 8.536783 6.902067 4.844271 46 H 4.531230 5.256179 6.165953 4.509267 3.695567 47 H 8.270660 8.661511 10.351782 8.615407 6.853902 48 H 7.004954 7.550446 8.521526 6.865113 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614469 6.742101 0.000000 19 C 1.380241 2.780110 7.969036 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406300 4.185151 6.825081 4.135125 4.807195 22 C 6.627504 7.217566 1.368473 7.980938 8.490257 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711511 1.466544 9.225510 9.080089 25 C 4.523841 4.143231 7.337639 5.119463 4.774751 26 C 9.087277 9.062012 2.503305 10.448240 10.429212 27 C 8.078018 7.488773 2.473294 9.367077 8.854559 28 C 10.277135 10.048688 3.768772 11.628331 11.426181 29 C 9.392932 8.650080 3.749522 10.663396 10.002944 30 C 10.419187 9.869272 4.258907 11.731125 11.237919 31 C 11.761266 11.082828 5.685944 13.057199 12.439420 32 H 2.761579 3.824070 4.306196 3.977805 4.789463 33 H 4.117273 4.454047 3.617690 5.440105 5.704794 34 H 2.947994 4.202082 4.637323 4.235025 5.204263 35 H 4.566865 3.786212 4.039142 5.583871 4.947039 36 H 3.394635 2.931283 5.316830 4.169746 3.784820 37 H 4.568004 4.564960 4.303035 5.521084 5.514581 38 H 3.952277 2.851350 4.887856 4.999291 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694959 7.053599 4.010630 5.209769 43 H 7.539527 8.249235 2.209788 8.884447 9.510187 44 H 5.392096 4.657545 8.076715 5.859179 5.171162 45 H 9.207907 9.452204 2.733507 10.575127 10.796871 46 H 7.318978 6.535652 2.657483 8.560244 7.886864 47 H 11.204508 11.073737 4.641905 12.566110 12.451264 48 H 9.732082 8.733715 4.614227 10.944534 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762299 8.797955 0.000000 24 C 7.878621 2.532867 9.734281 0.000000 25 C 2.085930 7.652761 5.207253 8.105140 0.000000 26 C 8.906057 3.021462 11.032089 1.398743 9.206060 27 C 8.104486 3.763970 9.682247 1.398494 7.992022 28 C 9.983159 4.400939 12.126405 2.417226 10.079478 29 C 9.272727 4.943523 10.907306 2.417659 8.979721 30 C 10.153785 5.204282 12.074622 2.792578 9.980308 31 C 11.406270 6.607972 13.338714 4.219634 11.089688 32 H 4.768569 4.223064 4.824144 5.677383 5.909251 33 H 3.240420 3.776874 6.089425 4.642058 3.879258 34 H 2.643291 4.396715 5.189311 5.919778 4.126104 35 H 6.313291 4.840975 5.711869 4.818372 6.491323 36 H 5.974592 5.788532 4.304070 6.340348 6.423943 37 H 6.864765 4.694061 5.912768 5.331793 7.509856 38 H 3.744701 5.587393 5.047729 5.585478 3.223566 39 H 4.672168 7.181947 3.363874 7.314771 4.223431 40 H 4.584985 8.497382 2.156068 9.953555 5.815345 41 H 5.639991 9.352899 2.136455 9.738876 5.285529 42 H 1.077141 6.814445 4.892890 8.220928 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436290 44 H 3.126614 8.501043 5.733565 8.715852 1.076988 45 H 9.008578 2.724170 11.278817 2.156087 9.527820 46 H 7.515394 4.023438 8.777904 2.138731 7.299402 47 H 10.822117 5.060439 13.114492 3.397067 10.976532 48 H 9.635806 5.881504 11.055455 3.397677 9.127389 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365824 33 H 5.695708 4.976596 6.799545 6.207715 7.024842 34 H 6.917457 6.425336 8.151064 7.736796 8.517314 35 H 6.166114 4.570938 7.090872 5.750997 6.917345 36 H 7.647272 6.265141 8.686723 7.492904 8.623350 37 H 6.512491 5.468102 7.586734 6.707420 7.675674 38 H 6.887022 5.273269 7.747542 6.349553 7.517235 39 H 8.693795 6.914039 9.572505 7.983130 9.260664 40 H 11.119434 10.201012 12.348092 11.524696 12.538556 41 H 11.113128 9.380835 12.035427 10.449438 11.737698 42 H 9.182987 8.602608 10.339696 9.826469 10.637130 43 H 2.913317 4.307054 4.246294 5.305731 5.284607 44 H 9.819639 8.462277 10.591201 9.341206 10.375236 45 H 1.080781 3.393615 2.125946 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341802 3.322681 0.000000 34 H 9.886261 2.565252 1.773227 0.000000 35 H 8.152828 3.051509 4.234177 4.681995 0.000000 36 H 9.892006 2.505137 4.715657 4.516769 1.771068 37 H 8.973405 2.479927 4.891431 4.823018 1.768440 38 H 8.688036 4.021713 2.538029 3.479886 3.448043 39 H 10.405980 4.269866 4.487344 4.652016 3.446329 40 H 13.891143 4.515131 6.118418 4.702037 6.468366 41 H 12.874692 5.757687 6.553062 6.206228 5.492553 42 H 11.936028 4.685966 3.633569 2.541752 6.704946 43 H 6.618127 5.157120 4.593334 5.157136 5.899032 44 H 11.396591 6.843622 4.766000 5.174036 7.100779 45 H 4.570970 6.836614 5.865794 6.895554 6.650244 46 H 4.586521 5.539871 4.525015 5.958810 3.686476 47 H 2.666467 8.938914 7.668170 8.969827 8.116825 48 H 2.667200 8.010815 6.718900 8.293384 5.949804 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046425 4.599171 2.390651 0.000000 40 H 4.994793 6.192357 5.970180 4.938495 0.000000 41 H 4.430773 6.196514 4.715912 2.495081 4.285203 42 H 6.209637 6.989638 4.556365 5.338318 4.225039 43 H 6.830804 5.667531 6.562417 8.233626 9.334853 44 H 7.100686 8.264436 3.741259 4.581365 6.583584 45 H 7.981711 6.759229 7.385307 9.195603 11.159093 46 H 5.409110 4.818920 4.404806 5.906564 9.444300 47 H 9.681156 8.514770 8.760320 10.623418 13.249250 48 H 7.714000 7.088232 6.465805 7.962783 11.861796 41 42 43 44 45 41 H 0.000000 42 H 6.128590 0.000000 43 H 10.391716 7.460998 0.000000 44 H 5.482540 4.154861 9.288129 0.000000 45 H 11.553765 9.165545 2.252269 10.218907 0.000000 46 H 8.366618 8.073719 4.772873 7.742202 4.281011 47 H 13.082160 11.133665 4.696163 11.496016 2.449881 48 H 10.389610 10.275760 6.323412 9.379306 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939239243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540998699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2440 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1269 575. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000572 -0.000003431 -0.000002127 2 9 0.000000287 -0.000003639 -0.000001011 3 9 0.000000342 -0.000000285 -0.000000855 4 8 -0.000000197 0.000001381 0.000000676 5 7 -0.000000570 -0.000001830 0.000002917 6 7 0.000000372 0.000000248 -0.000001357 7 7 -0.000000940 -0.000000346 0.000003968 8 7 -0.000001040 -0.000002304 0.000005269 9 7 -0.000000379 0.000005442 0.000000870 10 6 0.000000119 -0.000000353 -0.000000224 11 6 0.000000482 -0.000000575 -0.000002019 12 6 -0.000000219 -0.000001809 0.000001369 13 6 0.000000037 -0.000000306 -0.000000237 14 6 0.000000799 0.000000946 -0.000003310 15 6 0.000000511 -0.000001129 -0.000001771 16 6 0.000000188 -0.000002040 -0.000000695 17 6 -0.000000093 0.000001325 -0.000000076 18 6 0.000000280 -0.000000621 -0.000001285 19 6 0.000000433 -0.000002001 -0.000000913 20 6 0.000000039 0.000001370 -0.000000175 21 6 -0.000000984 -0.000003113 0.000003648 22 6 0.000000521 -0.000002519 -0.000001622 23 6 0.000000026 -0.000000293 -0.000000903 24 6 0.000000257 0.000000696 -0.000000787 25 6 -0.000001457 -0.000000815 0.000005403 26 6 0.000000169 0.000000003 -0.000000874 27 6 -0.000000012 0.000002614 -0.000000402 28 6 0.000000020 0.000001192 -0.000000363 29 6 -0.000000175 0.000003836 0.000000123 30 6 -0.000000074 0.000003157 0.000000019 31 6 -0.000000227 0.000004427 0.000000524 32 1 0.000000661 -0.000001944 -0.000002577 33 1 -0.000000398 -0.000001690 0.000001721 34 1 -0.000000071 -0.000003469 0.000000738 35 1 0.000000625 0.000002346 -0.000002739 36 1 0.000000823 0.000001350 -0.000003420 37 1 0.000001139 0.000000752 -0.000004685 38 1 -0.000000523 0.000001467 0.000001950 39 1 -0.000000149 0.000002617 0.000000355 40 1 0.000000406 -0.000003333 -0.000001348 41 1 -0.000000079 0.000002683 -0.000000009 42 1 -0.000000639 -0.000004595 0.000003056 43 1 0.000000508 -0.000003448 -0.000001645 44 1 -0.000001557 0.000000342 0.000006376 45 1 0.000000334 -0.000001479 -0.000001222 46 1 -0.000000017 0.000003137 -0.000000325 47 1 0.000000108 0.000000693 -0.000000439 48 1 -0.000000258 0.000005345 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000042 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 DE= 6.82D-12 DEPred=-1.20D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00109 0.00257 0.00300 0.00365 0.00635 Eigenvalues --- 0.00727 0.01004 0.01388 0.01553 0.01599 Eigenvalues --- 0.01796 0.01877 0.01963 0.02121 0.02134 Eigenvalues --- 0.02180 0.02189 0.02206 0.02226 0.02237 Eigenvalues --- 0.02242 0.02246 0.02257 0.02287 0.02302 Eigenvalues --- 0.02313 0.02320 0.02328 0.02345 0.02493 Eigenvalues --- 0.02534 0.02571 0.03135 0.03856 0.04014 Eigenvalues --- 0.04819 0.04940 0.05260 0.05621 0.05676 Eigenvalues --- 0.05770 0.06029 0.06201 0.06425 0.06628 Eigenvalues --- 0.07789 0.08355 0.08558 0.09285 0.12534 Eigenvalues --- 0.14875 0.15342 0.15638 0.15983 0.15999 Eigenvalues --- 0.16001 0.16005 0.16009 0.16017 0.16036 Eigenvalues --- 0.16060 0.16070 0.16161 0.16855 0.17113 Eigenvalues --- 0.18374 0.19709 0.20673 0.21998 0.22282 Eigenvalues --- 0.22856 0.22873 0.23347 0.24070 0.24207 Eigenvalues --- 0.24504 0.24756 0.24940 0.25014 0.25079 Eigenvalues --- 0.25420 0.25781 0.26133 0.27341 0.27564 Eigenvalues --- 0.29171 0.29571 0.29636 0.30932 0.32423 Eigenvalues --- 0.32662 0.33151 0.33789 0.34941 0.34972 Eigenvalues --- 0.35048 0.35140 0.35391 0.35573 0.35886 Eigenvalues --- 0.35940 0.35990 0.36011 0.36021 0.36053 Eigenvalues --- 0.36155 0.36336 0.36483 0.36520 0.36650 Eigenvalues --- 0.37152 0.41779 0.42953 0.43012 0.43594 Eigenvalues --- 0.43990 0.44711 0.45657 0.46115 0.46691 Eigenvalues --- 0.47192 0.47457 0.47862 0.48160 0.48428 Eigenvalues --- 0.48784 0.49327 0.49727 0.50654 0.52882 Eigenvalues --- 0.53664 0.53884 0.56361 0.57097 0.61077 Eigenvalues --- 0.65796 0.66226 1.29050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.86934947D-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: 0.44144 0.55856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.309886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741470 -1.575607 2.602837 2 9 0 -3.555519 -0.939201 1.736263 3 9 0 -6.925962 -0.954079 -1.501473 4 8 0 -0.782206 0.310137 -1.217513 5 7 0 -2.177661 1.986191 0.806238 6 7 0 1.561674 -1.046292 0.238704 7 7 0 -1.968577 2.726223 -0.303383 8 7 0 -3.789724 3.459421 0.799845 9 7 0 8.652813 0.785394 -1.743765 10 6 0 -1.501966 -0.187022 -0.117412 11 6 0 -0.865045 -1.549578 0.272162 12 6 0 -1.371993 0.812376 1.051565 13 6 0 -2.968246 -0.396565 -0.486173 14 6 0 -0.773326 -2.476913 -0.936309 15 6 0 0.490030 -1.368828 0.889333 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408114 -0.224607 -1.795766 18 6 0 2.653994 -0.937606 1.067520 19 6 0 -5.261122 -0.958809 0.142355 20 6 0 -4.735919 -0.409040 -2.155704 21 6 0 -3.272559 2.426761 1.439586 22 6 0 2.394058 -1.187731 2.387592 23 6 0 -5.639511 -0.773199 -1.175256 24 6 0 3.949909 -0.572972 0.485799 25 6 0 -2.960304 3.596860 -0.258787 26 6 0 5.119898 -0.547931 1.251946 27 6 0 4.023280 -0.240712 -0.870669 28 6 0 6.329628 -0.198233 0.684519 29 6 0 5.228548 0.109703 -1.449171 30 6 0 6.390548 0.133369 -0.673016 31 6 0 7.638642 0.493286 -1.263958 32 1 0 -1.521600 -1.989192 1.023942 33 1 0 -0.327886 1.109787 1.131713 34 1 0 -1.694865 0.379515 1.993343 35 1 0 -0.095317 -2.053743 -1.672956 36 1 0 -1.753106 -2.610042 -1.391978 37 1 0 -0.396282 -3.451825 -0.632683 38 1 0 -1.016354 1.248816 -1.307195 39 1 0 -2.679275 0.054715 -2.541714 40 1 0 -5.972493 -1.239939 0.903183 41 1 0 -5.070497 -0.274778 -3.173314 42 1 0 -3.641612 1.975387 2.345287 43 1 0 3.068408 -1.165638 3.226091 44 1 0 -3.080716 4.355181 -1.014005 45 1 0 5.090437 -0.809569 2.300167 46 1 0 3.118801 -0.260892 -1.459974 47 1 0 7.229044 -0.182679 1.282675 48 1 0 5.277292 0.366060 -2.497567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719012 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943228 3.364723 6.042937 2.975235 0.000000 6 N 2.557740 5.332899 8.664679 3.074775 4.847749 7 N 5.856298 4.484850 6.289333 2.842637 1.350046 8 N 7.009566 4.503289 5.883115 4.799259 2.183849 9 N 9.330413 12.811253 15.677458 9.461627 11.191228 10 C 3.789582 2.866873 5.650108 1.405506 2.456125 11 C 2.830833 3.123268 6.343115 2.384226 3.809181 12 C 3.546214 2.881774 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153047 6.363439 2.801215 4.992788 15 C 1.744155 4.155519 7.802878 2.979314 4.287147 16 C 5.207227 1.352726 3.580032 3.719242 3.281145 17 C 6.196125 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245421 9.918445 4.311115 5.653472 19 C 6.516559 2.334526 2.339633 4.849758 4.315264 20 C 7.348903 4.101441 2.349760 4.126652 4.588564 21 C 5.786583 3.390839 5.781631 4.212141 1.339416 22 C 1.711089 5.990281 10.101593 5.032797 5.785764 23 C 7.458872 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617693 11.062507 5.106278 6.648241 25 C 6.974700 4.991028 6.162934 4.057809 2.083522 26 C 4.695919 8.697730 12.363212 6.455180 7.737880 27 C 4.961599 8.045010 10.990573 4.849375 6.798734 28 C 6.066680 9.968517 13.455873 7.379320 8.784104 29 C 6.276377 9.402501 12.201085 6.018555 7.966179 30 C 6.750103 10.289766 13.386498 7.195563 8.890182 31 C 8.173335 11.677440 14.638271 8.422968 10.142696 32 H 2.790242 2.397229 6.054444 3.295108 4.035032 33 H 3.243312 3.870588 7.397826 2.522839 2.072604 34 H 3.182721 2.295024 6.430908 3.338766 2.055168 35 H 4.383062 4.983771 6.920720 2.503432 5.177221 36 H 4.821982 3.978227 5.432553 3.082292 5.112510 37 H 3.909381 4.680380 7.044874 3.826659 5.900493 38 H 5.133777 4.527408 6.309830 0.971590 2.521697 39 H 6.389511 4.478477 4.487105 2.327577 3.897563 40 H 6.933888 2.574146 2.602535 5.817144 4.981773 41 H 8.296689 5.180788 2.588291 4.749392 5.414548 42 H 5.646885 2.978783 5.845194 4.862387 2.124133 43 H 2.443595 6.793178 11.058121 6.062240 6.581105 44 H 7.928739 5.984973 6.573567 4.656924 3.121043 45 H 4.426277 8.665295 12.604252 6.936552 7.929271 46 H 4.887393 7.431190 10.068738 3.950028 6.183656 47 H 6.765477 10.820576 14.446823 8.406779 9.665251 48 H 7.096329 9.881680 12.314803 6.193480 8.313620 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018104 2.251947 0.000000 9 N 7.587457 10.892907 12.978331 0.000000 10 C 3.201726 2.956233 4.401334 10.330061 0.000000 11 C 2.478584 4.453258 5.824282 10.005282 1.553703 12 C 3.566761 2.419630 3.593833 10.407272 1.543436 13 C 4.633332 3.283985 4.146962 11.748514 1.526391 14 C 2.979858 5.376044 6.881348 10.007334 2.538722 15 C 1.294515 4.923085 6.452619 8.843354 2.525520 16 C 5.501964 4.074034 4.241497 12.865163 2.558287 17 C 5.432589 3.606504 4.522708 12.103253 2.540017 18 C 1.375469 6.055674 7.805575 6.845281 4.386280 19 C 6.824037 4.961754 4.702985 14.149109 3.846347 20 C 6.767492 4.573745 4.959389 13.448215 3.829148 21 C 6.072399 2.197268 1.320271 12.451598 3.520100 22 C 2.308807 6.449261 7.896589 7.754569 4.738720 23 C 7.343768 5.146054 5.023725 14.388292 4.310675 24 C 2.447194 6.821729 8.732740 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040514 4.057647 26 C 3.733093 7.961508 9.779807 4.820117 6.771594 27 C 2.817654 6.710206 8.804807 4.821593 5.576614 28 C 4.863265 8.853734 10.760716 3.501610 7.872553 29 C 4.198954 7.743230 9.879672 3.502704 6.867420 30 C 5.053797 8.759823 10.810637 2.586403 7.918531 31 C 6.446537 9.909964 11.986025 1.159346 9.237322 32 H 3.318469 4.919016 5.906098 10.903082 2.133281 33 H 3.002762 2.713713 4.197051 9.435388 2.149534 34 H 3.964433 3.294982 3.911355 11.009321 2.193960 35 H 2.723053 5.313464 7.082256 9.197581 2.807672 36 H 4.011508 5.450430 6.766851 10.951524 2.749293 37 H 3.221721 6.383481 7.831532 10.053588 3.485251 38 H 3.782003 2.024129 4.125284 9.690105 1.926924 39 H 5.189276 3.556989 4.898074 11.383621 2.705870 40 H 7.565890 5.763470 5.182581 15.000262 4.704876 41 H 7.498186 5.183090 5.600948 13.838237 4.699006 42 H 6.375141 3.221530 2.147717 13.011122 3.913947 43 H 3.347980 7.278391 8.620430 7.726032 5.746739 44 H 7.231664 2.096506 2.143625 12.286237 4.891619 45 H 4.093634 8.313241 9.966569 5.620304 7.049257 46 H 2.434544 6.011819 8.165490 5.639196 4.812424 47 H 5.827074 9.776171 11.615130 3.481900 8.842556 48 H 4.825737 7.930160 10.131761 3.483991 7.206205 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481989 17 C 3.535402 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389905 5.858010 4.258090 2.213695 19 C 4.437494 4.369106 2.443041 4.858855 5.813935 20 C 4.709461 4.805666 2.431492 4.633051 6.124049 21 C 4.792732 2.523679 3.431082 5.994753 5.372742 22 C 3.902273 4.468616 6.135045 4.768924 2.429588 23 C 5.049090 5.067987 2.784303 5.161346 6.495274 24 C 4.917640 5.528284 6.988328 5.287375 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146773 6.635904 8.274179 6.575677 4.716040 27 C 5.187959 5.823482 7.003825 5.292668 4.105376 28 C 7.332087 7.776311 9.373384 7.633573 5.959291 29 C 6.545844 7.093276 8.268682 6.555616 5.487095 30 C 7.507949 7.980744 9.375648 7.629154 6.285988 31 C 8.879508 9.308867 10.672529 8.926962 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085615 2.893406 4.194195 3.008206 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222450 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712557 3.898036 2.124242 3.552338 4.882935 40 H 5.155588 5.039704 3.415712 5.652006 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942929 2.859630 3.754563 6.230483 5.511265 43 H 4.934081 5.325247 7.128364 5.814115 3.485650 44 H 6.436583 4.442722 4.782295 7.211629 7.009793 45 H 6.334681 6.778842 8.536781 6.902067 4.844271 46 H 4.531229 5.256135 6.165942 4.509283 3.695565 47 H 8.270660 8.661488 10.351777 8.615412 6.853902 48 H 7.004954 7.550399 8.521515 6.865130 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742101 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406300 4.185168 6.825060 4.135128 4.807213 22 C 6.627499 7.217568 1.368473 7.980933 8.490257 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711511 1.466544 9.225504 9.080089 25 C 4.523831 4.143241 7.337630 5.119453 4.774760 26 C 9.087270 9.062012 2.503306 10.448234 10.429213 27 C 8.078008 7.488770 2.473293 9.367071 8.854559 28 C 10.277127 10.048688 3.768772 11.628324 11.426182 29 C 9.392921 8.650076 3.749522 10.663389 10.002943 30 C 10.419177 9.869270 4.258907 11.731117 11.237919 31 C 11.761254 11.082825 5.685944 13.057191 12.439420 32 H 2.761579 3.824061 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617671 5.440106 5.704796 34 H 2.947996 4.202087 4.637298 4.235028 5.204269 35 H 4.566877 3.786217 4.039144 5.583885 4.947047 36 H 3.394652 2.931278 5.316832 4.169763 3.784819 37 H 4.568014 4.564957 4.303042 5.521094 5.514579 38 H 3.952273 2.851350 4.887859 4.999287 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836956 3.390855 1.079584 42 H 3.345659 4.694978 7.053572 4.010640 5.209791 43 H 7.539522 8.249237 2.209788 8.884440 9.510187 44 H 5.392085 4.657553 8.076709 5.859167 5.171168 45 H 9.207901 9.452206 2.733507 10.575122 10.796873 46 H 7.318968 6.535647 2.657482 8.560237 7.886863 47 H 11.204500 11.073738 4.641905 12.566103 12.451265 48 H 9.732070 8.733710 4.614226 10.944526 10.048982 21 22 23 24 25 21 C 0.000000 22 C 6.787770 0.000000 23 C 4.762311 8.797952 0.000000 24 C 7.878589 2.532867 9.734279 0.000000 25 C 2.085930 7.652766 5.207252 8.105119 0.000000 26 C 8.906028 3.021462 11.032087 1.398743 9.206045 27 C 8.104441 3.763970 9.682244 1.398494 7.991984 28 C 9.983122 4.400940 12.126403 2.417226 10.079454 29 C 9.272675 4.943523 10.907303 2.417659 8.979676 30 C 10.153737 5.204283 12.074620 2.792578 9.980270 31 C 11.406218 6.607972 13.338711 4.219634 11.089644 32 H 4.768570 4.223063 4.824137 5.677384 5.909250 33 H 3.240418 3.776876 6.089426 4.642027 3.879259 34 H 2.643291 4.396701 5.189316 5.919746 4.126104 35 H 6.313295 4.840972 5.711881 4.818378 6.491327 36 H 5.974602 5.788530 4.304080 6.340353 6.423945 37 H 6.864768 4.694057 5.912772 5.331807 7.509857 38 H 3.744706 5.587407 5.047726 5.585473 3.223571 39 H 4.672187 7.181952 3.363874 7.314773 4.223448 40 H 4.584982 8.497375 2.156068 9.953548 5.815331 41 H 5.640013 9.352900 2.136454 9.738879 5.285543 42 H 1.077141 6.814427 4.892908 8.220890 3.142381 43 H 7.503652 1.076251 9.764923 2.938961 8.436298 44 H 3.126614 8.501051 5.733561 8.715836 1.076988 45 H 9.008559 2.724171 11.278815 2.156087 9.527816 46 H 7.515345 4.023437 8.777902 2.138731 7.299357 47 H 10.822082 5.060440 13.114490 3.397067 10.976513 48 H 9.635747 5.881504 11.055452 3.397676 9.127332 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060058 7.489068 8.365825 33 H 5.695685 4.976548 6.799514 6.207664 7.024798 34 H 6.917428 6.425296 8.151031 7.736753 8.517274 35 H 6.166116 4.570951 7.090877 5.751010 6.917354 36 H 7.647275 6.265151 8.686729 7.492915 8.623359 37 H 6.512500 5.468126 7.586748 6.707447 7.675696 38 H 6.887023 5.273249 7.747537 6.349530 7.517220 39 H 8.693798 6.914037 9.572507 7.983128 9.260664 40 H 11.119426 10.201004 12.348083 11.524687 12.538547 41 H 11.113132 9.380838 12.035431 10.449441 11.737701 42 H 9.182951 8.602560 10.339652 9.826415 10.637078 43 H 2.913317 4.307053 4.246294 5.305730 5.284607 44 H 9.819628 8.462242 10.591182 9.341162 10.375201 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341755 3.322686 0.000000 34 H 9.886218 2.565254 1.773227 0.000000 35 H 8.152838 3.051509 4.234168 4.681991 0.000000 36 H 9.892016 2.505138 4.715654 4.516772 1.771068 37 H 8.973428 2.479927 4.891429 4.823017 1.768440 38 H 8.688018 4.021712 2.538029 3.479887 3.448041 39 H 10.405980 4.269855 4.487346 4.652020 3.446327 40 H 13.891133 4.515131 6.118417 4.702040 6.468381 41 H 12.874696 5.757677 6.553064 6.206234 5.492559 42 H 11.935971 4.685968 3.633567 2.541751 6.704951 43 H 6.618127 5.157119 4.593341 5.157124 5.899029 44 H 11.396550 6.843620 4.766001 5.174036 7.100783 45 H 4.570970 6.836614 5.865784 6.895533 6.650242 46 H 4.586521 5.539872 4.524959 5.958766 3.686493 47 H 2.666466 8.938915 7.668144 8.969797 8.116828 48 H 2.667199 8.010816 6.718841 8.293337 5.949821 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789100 0.000000 39 H 3.046410 4.599161 2.390653 0.000000 40 H 4.994814 6.192370 5.970175 4.938494 0.000000 41 H 4.430767 6.196509 4.715912 2.495081 4.285203 42 H 6.209651 6.989642 4.556370 5.338338 4.225044 43 H 6.830802 5.667526 6.562434 8.233631 9.334844 44 H 7.100686 8.264438 3.741263 4.581381 6.583567 45 H 7.981711 6.759231 7.385316 9.195608 11.159086 46 H 5.409123 4.818949 4.404777 5.906560 9.444293 47 H 9.681160 8.514781 8.760319 10.623421 13.249241 48 H 7.714014 7.088264 6.465773 7.962779 11.861788 41 42 43 44 45 41 H 0.000000 42 H 6.128615 0.000000 43 H 10.391717 7.460980 0.000000 44 H 5.482552 4.154861 9.288141 0.000000 45 H 11.553769 9.165516 2.252270 10.218909 0.000000 46 H 8.366620 8.073669 4.772872 7.742159 4.281011 47 H 13.082164 11.133622 4.696164 11.496001 2.449881 48 H 10.389613 10.275701 6.323411 9.379250 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945378338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547137831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2498 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3046 369. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000624 -0.000003350 -0.000002076 2 9 0.000000374 -0.000003671 -0.000001080 3 9 0.000000188 -0.000000304 -0.000000925 4 8 -0.000000204 0.000001444 0.000000628 5 7 -0.000000797 -0.000001857 0.000002999 6 7 0.000000303 0.000000158 -0.000001387 7 7 -0.000000967 -0.000000371 0.000004256 8 7 -0.000001400 -0.000002464 0.000005132 9 7 -0.000000446 0.000005388 0.000000907 10 6 -0.000000033 -0.000000359 -0.000000018 11 6 0.000000484 -0.000000677 -0.000002001 12 6 -0.000000305 -0.000001859 0.000001318 13 6 0.000000006 -0.000000393 -0.000000244 14 6 0.000000772 0.000001033 -0.000003297 15 6 0.000000513 -0.000001075 -0.000001819 16 6 0.000000293 -0.000001973 -0.000000882 17 6 0.000000057 0.000001345 0.000000094 18 6 0.000000300 -0.000000572 -0.000001294 19 6 0.000000388 -0.000002029 -0.000000950 20 6 -0.000000002 0.000001398 -0.000000278 21 6 -0.000000531 -0.000003281 0.000003678 22 6 0.000000474 -0.000002528 -0.000001596 23 6 0.000000184 -0.000000331 -0.000000620 24 6 0.000000187 0.000000691 -0.000000835 25 6 -0.000001202 -0.000000551 0.000005239 26 6 0.000000197 0.000000010 -0.000000804 27 6 -0.000000013 0.000002614 -0.000000387 28 6 0.000000072 0.000001198 -0.000000290 29 6 -0.000000253 0.000003827 0.000000012 30 6 -0.000000188 0.000003115 0.000000094 31 6 0.000000005 0.000004514 0.000000386 32 1 0.000000706 -0.000001950 -0.000002600 33 1 -0.000000407 -0.000001712 0.000001722 34 1 -0.000000073 -0.000003376 0.000000722 35 1 0.000000603 0.000002304 -0.000002732 36 1 0.000000820 0.000001339 -0.000003442 37 1 0.000001133 0.000000748 -0.000004683 38 1 -0.000000509 0.000001478 0.000001921 39 1 -0.000000180 0.000002650 0.000000321 40 1 0.000000433 -0.000003346 -0.000001360 41 1 -0.000000086 0.000002706 -0.000000058 42 1 -0.000000633 -0.000004533 0.000003031 43 1 0.000000510 -0.000003467 -0.000001617 44 1 -0.000001599 0.000000385 0.000006358 45 1 0.000000344 -0.000001467 -0.000001204 46 1 0.000000010 0.000003131 -0.000000343 47 1 0.000000106 0.000000693 -0.000000412 48 1 -0.000000256 0.000005326 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 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= -6.37D-12 DEPred=-1.31D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00209 0.00304 0.00363 0.00599 Eigenvalues --- 0.00745 0.01007 0.01393 0.01551 0.01606 Eigenvalues --- 0.01814 0.01875 0.01959 0.02121 0.02134 Eigenvalues --- 0.02180 0.02189 0.02208 0.02227 0.02237 Eigenvalues --- 0.02241 0.02251 0.02257 0.02287 0.02301 Eigenvalues --- 0.02312 0.02319 0.02328 0.02343 0.02498 Eigenvalues --- 0.02534 0.02572 0.03164 0.03869 0.04051 Eigenvalues --- 0.04801 0.04944 0.05266 0.05620 0.05677 Eigenvalues --- 0.05770 0.06034 0.06233 0.06618 0.06875 Eigenvalues --- 0.07823 0.08338 0.08480 0.09313 0.12729 Eigenvalues --- 0.14940 0.15379 0.15657 0.15988 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16019 0.16038 Eigenvalues --- 0.16068 0.16075 0.16164 0.16891 0.17126 Eigenvalues --- 0.18466 0.19860 0.20817 0.21990 0.22335 Eigenvalues --- 0.22863 0.22978 0.23369 0.24128 0.24212 Eigenvalues --- 0.24555 0.24751 0.24952 0.25022 0.25084 Eigenvalues --- 0.25404 0.25796 0.26149 0.27381 0.27636 Eigenvalues --- 0.29235 0.29652 0.29670 0.31195 0.32429 Eigenvalues --- 0.32745 0.33212 0.33780 0.34941 0.34974 Eigenvalues --- 0.35058 0.35153 0.35391 0.35619 0.35895 Eigenvalues --- 0.35941 0.35986 0.36016 0.36023 0.36062 Eigenvalues --- 0.36158 0.36331 0.36487 0.36518 0.36668 Eigenvalues --- 0.37357 0.41756 0.42937 0.42985 0.43571 Eigenvalues --- 0.43923 0.44962 0.45716 0.46053 0.46874 Eigenvalues --- 0.47171 0.47447 0.47864 0.48161 0.48426 Eigenvalues --- 0.48998 0.49509 0.49894 0.50559 0.52961 Eigenvalues --- 0.53722 0.53959 0.56389 0.57171 0.61429 Eigenvalues --- 0.65773 0.66190 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.75630768D-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: 0.65942 0.34058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002146 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 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0.00000 -0.80444 D7 1.31890 0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 -0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 -0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 -0.00000 -0.00000 -0.00001 -1.01363 D11 1.06095 -0.00000 -0.00000 -0.00000 -0.00000 1.06095 D12 3.12926 -0.00000 -0.00000 -0.00000 -0.00001 3.12926 D13 1.96713 -0.00000 -0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 -0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 -0.00000 -0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 0.00000 0.00000 -0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 -0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 -0.00000 0.00000 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-0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 -0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 -0.00000 0.00000 0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.093544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575570 2.602848 2 9 0 -3.555525 -0.939221 1.736257 3 9 0 -6.925950 -0.954100 -1.501497 4 8 0 -0.782204 0.310155 -1.217497 5 7 0 -2.177682 1.986195 0.806249 6 7 0 1.561679 -1.046285 0.238708 7 7 0 -1.968590 2.726234 -0.303366 8 7 0 -3.789758 3.459411 0.799840 9 7 0 8.652825 0.785346 -1.743787 10 6 0 -1.501968 -0.187012 -0.117401 11 6 0 -0.865041 -1.549565 0.272171 12 6 0 -1.372009 0.812383 1.051579 13 6 0 -2.968245 -0.396563 -0.486172 14 6 0 -0.773319 -2.476900 -0.936300 15 6 0 0.490034 -1.368810 0.889342 16 6 0 -3.929121 -0.765160 0.447848 17 6 0 -3.408106 -0.224597 -1.795766 18 6 0 2.654000 -0.937592 1.067523 19 6 0 -5.261120 -0.958831 0.142339 20 6 0 -4.735908 -0.409037 -2.155712 21 6 0 -3.272593 2.426752 1.439584 22 6 0 2.394064 -1.187700 2.387597 23 6 0 -5.639503 -0.773212 -1.175272 24 6 0 3.949916 -0.572971 0.485797 25 6 0 -2.960325 3.596862 -0.258779 26 6 0 5.119909 -0.547945 1.251938 27 6 0 4.023284 -0.240708 -0.870671 28 6 0 6.329640 -0.198259 0.684506 29 6 0 5.228553 0.109695 -1.449178 30 6 0 6.390558 0.133346 -0.673029 31 6 0 7.638653 0.493249 -1.263976 32 1 0 -1.521593 -1.989183 1.023951 33 1 0 -0.327905 1.109801 1.131737 34 1 0 -1.694887 0.379518 1.993353 35 1 0 -0.095314 -2.053725 -1.672948 36 1 0 -1.753099 -2.610034 -1.391966 37 1 0 -0.396267 -3.451809 -0.632675 38 1 0 -1.016354 1.248834 -1.307175 39 1 0 -2.679266 0.054737 -2.541708 40 1 0 -5.972492 -1.239972 0.903161 41 1 0 -5.070482 -0.274770 -3.173323 42 1 0 -3.641654 1.975371 2.345278 43 1 0 3.068414 -1.165599 3.226096 44 1 0 -3.080732 4.355186 -1.013995 45 1 0 5.090450 -0.809587 2.300158 46 1 0 3.118802 -0.260876 -1.459971 47 1 0 7.229059 -0.182719 1.282658 48 1 0 5.277295 0.366055 -2.497574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524665 4.239918 6.278902 0.000000 5 N 4.943219 3.364732 6.042936 2.975234 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847768 7 N 5.856283 4.484861 6.289340 2.842637 1.350046 8 N 7.009561 4.503299 5.883106 4.799254 2.183849 9 N 9.330414 12.811270 15.677455 9.461636 11.191273 10 C 3.789576 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123263 6.343115 2.384225 3.809181 12 C 3.546205 2.881778 6.362776 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953804 4.153033 6.363430 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979309 4.287152 16 C 5.207231 1.352726 3.580032 3.719242 3.281149 17 C 6.196125 3.606606 3.604718 2.741481 3.629329 18 C 2.534165 6.245431 9.918447 4.311112 5.653490 19 C 6.516564 2.334526 2.339633 4.849759 4.315268 20 C 7.348906 4.101441 2.349760 4.126652 4.588559 21 C 5.786580 3.390847 5.781621 4.212137 1.339416 22 C 1.711089 5.990292 10.101598 5.032788 5.785770 23 C 7.458877 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617706 11.062507 5.106279 6.648269 25 C 6.974689 4.991040 6.162936 4.057806 2.083522 26 C 4.695919 8.697748 12.363215 6.455182 7.737915 27 C 4.961599 8.045020 10.990569 4.849377 6.798760 28 C 6.066681 9.968536 13.455876 7.379325 8.784145 29 C 6.276377 9.402513 12.201080 6.018560 7.966211 30 C 6.750103 10.289782 13.386496 7.195569 8.890222 31 C 8.173335 11.677457 14.638269 8.422976 10.142739 32 H 2.790245 2.397223 6.054450 3.295108 4.035031 33 H 3.243294 3.870590 7.397825 2.522840 2.072603 34 H 3.182721 2.295026 6.430905 3.338766 2.055168 35 H 4.383068 4.983759 6.920705 2.503434 5.177222 36 H 4.821987 3.978207 5.432541 3.082301 5.112508 37 H 3.909391 4.680368 7.044867 3.826661 5.900493 38 H 5.133761 4.527411 6.309834 0.971590 2.521695 39 H 6.389509 4.478477 4.487105 2.327577 3.897555 40 H 6.933896 2.574146 2.602535 5.817144 4.981779 41 H 8.296691 5.180788 2.588291 4.749392 5.414541 42 H 5.646888 2.978787 5.845176 4.862382 2.124133 43 H 2.443595 6.793190 11.058127 6.062229 6.581108 44 H 7.928725 5.984986 6.573574 4.656922 3.121043 45 H 4.426277 8.665314 12.604258 6.936554 7.929306 46 H 4.887393 7.431196 10.068730 3.950028 6.183674 47 H 6.765477 10.820596 14.446828 8.406785 9.665295 48 H 7.096328 9.881689 12.314795 6.193485 8.313651 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018122 2.251947 0.000000 9 N 7.587457 10.892947 12.978387 0.000000 10 C 3.201733 2.956235 4.401331 10.330074 0.000000 11 C 2.478584 4.453260 5.824281 10.005281 1.553703 12 C 3.566782 2.419630 3.593833 10.407310 1.543436 13 C 4.633335 3.283990 4.146956 11.748521 1.526391 14 C 2.979852 5.376047 6.881342 10.007321 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501968 4.074044 4.241499 12.865174 2.558287 17 C 5.432589 3.606504 4.522692 12.103253 2.540017 18 C 1.375469 6.055683 7.805595 6.845281 4.386284 19 C 6.824039 4.961765 4.702985 14.149115 3.846347 20 C 6.767491 4.573747 4.959373 13.448212 3.829148 21 C 6.072419 2.197268 1.320271 12.451653 3.520097 22 C 2.308807 6.449256 7.896598 7.754569 4.738719 23 C 7.343768 5.146061 5.023716 14.388292 4.310674 24 C 2.447194 6.821748 8.732770 5.378979 5.498714 25 C 6.500370 1.320424 1.351861 12.040561 4.057646 26 C 3.733092 7.961534 9.779849 4.820118 6.771604 27 C 2.817654 6.710226 8.804834 4.821594 5.576622 28 C 4.863265 8.853766 10.760766 3.501610 7.872565 29 C 4.198954 7.743257 9.879707 3.502704 6.867429 30 C 5.053797 8.759855 10.810683 2.586403 7.918543 31 C 6.446538 9.910001 11.986077 1.159346 9.237335 32 H 3.318468 4.919017 5.906096 10.903080 2.133281 33 H 3.002787 2.713710 4.197052 9.435434 2.149534 34 H 3.964456 3.294982 3.911355 11.009362 2.193959 35 H 2.723048 5.313466 7.082250 9.197569 2.807671 36 H 4.011503 5.450435 6.766842 10.951513 2.749294 37 H 3.221709 6.383483 7.831528 10.053563 3.485251 38 H 3.782007 2.024129 4.125280 9.690122 1.926925 39 H 5.189275 3.556983 4.898055 11.383617 2.705870 40 H 7.565893 5.763482 5.182586 15.000271 4.704875 41 H 7.498183 5.183090 5.600927 13.838229 4.699006 42 H 6.375164 3.221530 2.147717 13.011181 3.913943 43 H 3.347980 7.278383 8.620438 7.726032 5.746738 44 H 7.231675 2.096507 2.143625 12.286282 4.891620 45 H 4.093632 8.313267 9.966613 5.620304 7.049267 46 H 2.434545 6.011831 8.165506 5.639197 4.812429 47 H 5.827073 9.776207 11.615186 3.481900 8.842569 48 H 4.825738 7.930186 10.131794 3.483992 7.206214 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057468 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847728 4.481991 17 C 3.535405 3.650807 1.392152 3.571226 4.869756 18 C 3.659336 4.389923 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858843 5.813937 20 C 4.709462 4.805663 2.431492 4.633048 6.124050 21 C 4.792730 2.523679 3.431075 5.994748 5.372748 22 C 3.902273 4.468622 6.135047 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161338 6.495275 24 C 4.917640 5.528310 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999901 6.490963 6.154759 26 C 6.146772 6.635935 8.274187 6.575666 4.716040 27 C 5.187959 5.823507 7.003828 5.292661 4.105376 28 C 7.332086 7.776346 9.373392 7.633560 5.959291 29 C 6.545844 7.093305 8.268686 6.555607 5.487095 30 C 7.507949 7.980777 9.375654 7.629143 6.285988 31 C 8.879507 9.308903 10.672536 8.926950 7.694595 32 H 1.090641 2.805692 2.628633 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621315 34 H 2.715230 1.085615 2.893405 4.194196 3.008217 35 H 2.151777 4.155427 3.522549 1.086930 2.716076 36 H 2.163931 4.222450 2.682628 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727810 38 H 3.216873 2.425016 2.681652 3.752027 3.734428 39 H 3.712562 3.898033 2.124242 3.552345 4.882934 40 H 5.155585 5.039705 3.415712 5.651991 6.463825 41 H 5.584109 5.719301 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754552 6.230475 5.511274 43 H 4.934082 5.325250 7.128365 5.814117 3.485650 44 H 6.436583 4.442722 4.782297 7.211628 7.009793 45 H 6.334679 6.778873 8.536790 6.902056 4.844270 46 H 4.531229 5.256154 6.165941 4.509279 3.695566 47 H 8.270659 8.661524 10.351787 8.615399 6.853901 48 H 7.004954 7.550427 8.521517 6.865122 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780110 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185153 6.825083 4.135124 4.807197 22 C 6.627506 7.217567 1.368473 7.980940 8.490258 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711510 1.466544 9.225510 9.080087 25 C 4.523839 4.143233 7.337642 5.119461 4.774754 26 C 9.087281 9.062014 2.503306 10.448243 10.429214 27 C 8.078013 7.488767 2.473293 9.367072 8.854553 28 C 10.277138 10.048689 3.768772 11.628333 11.426182 29 C 9.392927 8.650073 3.749522 10.663391 10.002938 30 C 10.419186 9.869269 4.258907 11.731123 11.237917 31 C 11.761264 11.082825 5.685944 13.057197 12.439417 32 H 2.761579 3.824069 4.306196 3.977804 4.789461 33 H 4.117273 4.454047 3.617693 5.440106 5.704795 34 H 2.947995 4.202083 4.637322 4.235026 5.204265 35 H 4.566865 3.786210 4.039141 5.583870 4.947036 36 H 3.394636 2.931282 5.316829 4.169745 3.784818 37 H 4.568005 4.564959 4.303032 5.521084 5.514579 38 H 3.952277 2.851351 4.887857 4.999291 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633355 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345652 4.694960 7.053600 4.010629 5.209770 43 H 7.539529 8.249236 2.209788 8.884449 9.510188 44 H 5.392095 4.657548 8.076718 5.859178 5.171165 45 H 9.207914 9.452209 2.733507 10.575133 10.796876 46 H 7.318968 6.535641 2.657482 8.560235 7.886855 47 H 11.204514 11.073741 4.641905 12.566115 12.451267 48 H 9.732074 8.733705 4.614226 10.944526 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762300 8.797956 0.000000 24 C 7.878622 2.532867 9.734280 0.000000 25 C 2.085930 7.652766 5.207254 8.105142 0.000000 26 C 8.906072 3.021463 11.032091 1.398743 9.206078 27 C 8.104471 3.763969 9.682241 1.398494 7.992005 28 C 9.983172 4.400940 12.126407 2.417226 10.079493 29 C 9.272712 4.943522 10.907300 2.417659 8.979705 30 C 10.153784 5.204283 12.074620 2.792578 9.980308 31 C 11.406269 6.607972 13.338712 4.219634 11.089688 32 H 4.768567 4.223064 4.824142 5.677383 5.909250 33 H 3.240420 3.776878 6.089426 4.642059 3.879258 34 H 2.643291 4.396717 5.189313 5.919777 4.126104 35 H 6.313290 4.840974 5.711867 4.818371 6.491324 36 H 5.974592 5.788531 4.304069 6.340347 6.423944 37 H 6.864764 4.694058 5.912767 5.331791 7.509856 38 H 3.744702 5.587396 5.047730 5.585478 3.223568 39 H 4.672170 7.181948 3.363874 7.314770 4.223435 40 H 4.584983 8.497384 2.156068 9.953555 5.815343 41 H 5.639995 9.352900 2.136455 9.738875 5.285533 42 H 1.077141 6.814448 4.892891 8.220928 3.142381 43 H 7.503664 1.076251 9.764928 2.938961 8.436295 44 H 3.126614 8.501048 5.733566 8.715855 1.076988 45 H 9.008605 2.724172 11.278822 2.156087 9.527850 46 H 7.515364 4.023436 8.777895 2.138731 7.299369 47 H 10.822138 5.060441 13.114495 3.397067 10.976557 48 H 9.635781 5.881503 11.055446 3.397677 9.127360 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695721 4.976581 6.799555 6.207702 7.024840 34 H 6.917465 6.425324 8.151070 7.736785 8.517312 35 H 6.166108 4.570944 7.090866 5.751002 6.917344 36 H 7.647266 6.265146 8.686718 7.492907 8.623349 37 H 6.512480 5.468112 7.586724 6.707428 7.675673 38 H 6.887031 5.273255 7.747548 6.349541 7.517233 39 H 8.693797 6.914031 9.572505 7.983122 9.260661 40 H 11.119438 10.201007 12.348094 11.524691 12.538555 41 H 11.113129 9.380829 12.035427 10.449432 11.737694 42 H 9.183001 8.602593 10.339707 9.826455 10.637129 43 H 2.913319 4.307052 4.246295 5.305729 5.284607 44 H 9.819657 8.462259 10.591218 9.341189 10.375236 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341800 3.322681 0.000000 34 H 9.886258 2.565251 1.773227 0.000000 35 H 8.152827 3.051509 4.234177 4.681994 0.000000 36 H 9.892005 2.505137 4.715658 4.516768 1.771068 37 H 8.973404 2.479928 4.891432 4.823017 1.768440 38 H 8.688033 4.021712 2.538028 3.479886 3.448043 39 H 10.405977 4.269864 4.487344 4.652017 3.446326 40 H 13.891141 4.515131 6.118418 4.702039 6.468365 41 H 12.874688 5.757686 6.553062 6.206230 5.492550 42 H 11.936027 4.685963 3.633570 2.541752 6.704945 43 H 6.618128 5.157120 4.593339 5.157138 5.899031 44 H 11.396591 6.843621 4.765999 5.174036 7.100780 45 H 4.570971 6.836612 5.865818 6.895570 6.650233 46 H 4.586521 5.539872 4.524986 5.958788 3.686490 47 H 2.666467 8.938912 7.668187 8.969839 8.116817 48 H 2.667200 8.010816 6.718878 8.293367 5.949813 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046423 4.599169 2.390652 0.000000 40 H 4.994793 6.192357 5.970180 4.938494 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209636 6.989636 4.556366 5.338320 4.225037 43 H 6.830803 5.667528 6.562420 8.233626 9.334855 44 H 7.100687 8.264437 3.741261 4.581369 6.583582 45 H 7.981701 6.759209 7.385323 9.195608 11.159099 46 H 5.409121 4.818940 4.404780 5.906552 9.444292 47 H 9.681148 8.514755 8.760332 10.623420 13.249254 48 H 7.714008 7.088247 6.465784 7.962772 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128592 0.000000 43 H 10.391716 7.461001 0.000000 44 H 5.482544 4.154861 9.288134 0.000000 45 H 11.553769 9.165570 2.252273 10.218939 0.000000 46 H 8.366609 8.073691 4.772870 7.742167 4.281011 47 H 13.082162 11.133684 4.696166 11.496042 2.449882 48 H 10.389600 10.275737 6.323410 9.379275 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938951424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540710898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000585 -0.000003392 -0.000002118 2 9 0.000000343 -0.000003659 -0.000000984 3 9 0.000000309 -0.000000283 -0.000000860 4 8 -0.000000186 0.000001405 0.000000627 5 7 -0.000000572 -0.000001932 0.000002925 6 7 0.000000387 0.000000270 -0.000001382 7 7 -0.000001021 -0.000000253 0.000003902 8 7 -0.000001138 -0.000002428 0.000005078 9 7 -0.000000359 0.000005452 0.000000870 10 6 0.000000140 -0.000000359 -0.000000152 11 6 0.000000482 -0.000000595 -0.000001983 12 6 -0.000000241 -0.000001961 0.000001382 13 6 0.000000111 -0.000000298 -0.000000305 14 6 0.000000803 0.000000997 -0.000003317 15 6 0.000000467 -0.000001139 -0.000001776 16 6 0.000000186 -0.000002019 -0.000000641 17 6 -0.000000113 0.000001327 -0.000000128 18 6 0.000000317 -0.000000589 -0.000001286 19 6 0.000000316 -0.000002014 -0.000000958 20 6 0.000000036 0.000001369 -0.000000185 21 6 -0.000000963 -0.000003037 0.000003788 22 6 0.000000516 -0.000002556 -0.000001655 23 6 0.000000101 -0.000000290 -0.000000867 24 6 0.000000227 0.000000682 -0.000000780 25 6 -0.000001320 -0.000000683 0.000005455 26 6 0.000000158 -0.000000003 -0.000000875 27 6 0.000000007 0.000002608 -0.000000362 28 6 0.000000034 0.000001210 -0.000000333 29 6 -0.000000176 0.000003831 0.000000064 30 6 -0.000000101 0.000003162 0.000000052 31 6 -0.000000268 0.000004402 0.000000514 32 1 0.000000669 -0.000001958 -0.000002561 33 1 -0.000000359 -0.000001696 0.000001720 34 1 -0.000000088 -0.000003428 0.000000747 35 1 0.000000616 0.000002322 -0.000002741 36 1 0.000000815 0.000001344 -0.000003434 37 1 0.000001135 0.000000756 -0.000004679 38 1 -0.000000546 0.000001457 0.000001965 39 1 -0.000000155 0.000002625 0.000000350 40 1 0.000000413 -0.000003333 -0.000001334 41 1 -0.000000065 0.000002687 -0.000000007 42 1 -0.000000621 -0.000004578 0.000003087 43 1 0.000000501 -0.000003454 -0.000001632 44 1 -0.000001567 0.000000319 0.000006392 45 1 0.000000348 -0.000001457 -0.000001226 46 1 -0.000000001 0.000003126 -0.000000354 47 1 0.000000098 0.000000705 -0.000000424 48 1 -0.000000259 0.000005338 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 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= -5.46D-12 DEPred=-1.09D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00256 0.00301 0.00354 0.00621 Eigenvalues --- 0.00728 0.01008 0.01375 0.01549 0.01602 Eigenvalues --- 0.01799 0.01878 0.01968 0.02121 0.02137 Eigenvalues --- 0.02180 0.02188 0.02207 0.02226 0.02237 Eigenvalues --- 0.02242 0.02247 0.02257 0.02287 0.02300 Eigenvalues --- 0.02312 0.02319 0.02328 0.02347 0.02495 Eigenvalues --- 0.02536 0.02576 0.03140 0.03890 0.04045 Eigenvalues --- 0.04830 0.04940 0.05253 0.05621 0.05676 Eigenvalues --- 0.05770 0.06033 0.06203 0.06505 0.06652 Eigenvalues --- 0.07784 0.08345 0.08524 0.09308 0.12598 Eigenvalues --- 0.14869 0.15368 0.15640 0.15985 0.15997 Eigenvalues --- 0.16001 0.16006 0.16010 0.16018 0.16038 Eigenvalues --- 0.16048 0.16074 0.16163 0.16878 0.17138 Eigenvalues --- 0.18404 0.19849 0.20615 0.21989 0.22301 Eigenvalues --- 0.22851 0.22879 0.23378 0.24062 0.24210 Eigenvalues --- 0.24509 0.24760 0.24945 0.25007 0.25080 Eigenvalues --- 0.25388 0.25777 0.26126 0.27324 0.27551 Eigenvalues --- 0.29168 0.29627 0.29673 0.30946 0.32429 Eigenvalues --- 0.32692 0.33164 0.33782 0.34935 0.34972 Eigenvalues --- 0.35051 0.35131 0.35395 0.35600 0.35895 Eigenvalues --- 0.35941 0.35985 0.36014 0.36021 0.36054 Eigenvalues --- 0.36158 0.36327 0.36485 0.36514 0.36653 Eigenvalues --- 0.37123 0.41754 0.42901 0.42978 0.43593 Eigenvalues --- 0.43919 0.44831 0.45650 0.46166 0.46830 Eigenvalues --- 0.47185 0.47453 0.47867 0.48160 0.48439 Eigenvalues --- 0.48905 0.49339 0.49713 0.50633 0.52893 Eigenvalues --- 0.53701 0.53912 0.56363 0.57111 0.61139 Eigenvalues --- 0.65770 0.66156 1.28991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.61961106D-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= 1.19355477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12506 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.805584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575615 2.602842 2 9 0 -3.555519 -0.939185 1.736268 3 9 0 -6.925962 -0.954081 -1.501468 4 8 0 -0.782204 0.310125 -1.217519 5 7 0 -2.177653 1.986193 0.806227 6 7 0 1.561671 -1.046294 0.238709 7 7 0 -1.968570 2.726220 -0.303399 8 7 0 -3.789712 3.459428 0.799830 9 7 0 8.652802 0.785418 -1.743763 10 6 0 -1.501965 -0.187026 -0.117413 11 6 0 -0.865047 -1.549581 0.272167 12 6 0 -1.371987 0.812378 1.051558 13 6 0 -2.968245 -0.396567 -0.486173 14 6 0 -0.773330 -2.476924 -0.936298 15 6 0 0.490028 -1.368831 0.889338 16 6 0 -3.929121 -0.765139 0.447859 17 6 0 -3.408112 -0.224619 -1.795767 18 6 0 2.653993 -0.937609 1.067524 19 6 0 -5.261123 -0.958801 0.142360 20 6 0 -4.735918 -0.409052 -2.155703 21 6 0 -3.272549 2.426770 1.439575 22 6 0 2.394058 -1.187738 2.387595 23 6 0 -5.639511 -0.773201 -1.175252 24 6 0 3.949906 -0.572972 0.485803 25 6 0 -2.960295 3.596859 -0.258805 26 6 0 5.119903 -0.547971 1.251939 27 6 0 4.023267 -0.240667 -0.870655 28 6 0 6.329631 -0.198267 0.684511 29 6 0 5.228533 0.109755 -1.449158 30 6 0 6.390541 0.133382 -0.673013 31 6 0 7.638634 0.493305 -1.263956 32 1 0 -1.521604 -1.989189 1.023949 33 1 0 -0.327879 1.109787 1.131703 34 1 0 -1.694858 0.379522 1.993338 35 1 0 -0.095321 -2.053758 -1.672948 36 1 0 -1.753110 -2.610053 -1.391966 37 1 0 -0.396286 -3.451834 -0.632666 38 1 0 -1.016350 1.248805 -1.307205 39 1 0 -2.679273 0.054695 -2.541717 40 1 0 -5.972494 -1.239923 0.903190 41 1 0 -5.070496 -0.274798 -3.173315 42 1 0 -3.641601 1.975400 2.345279 43 1 0 3.068408 -1.165643 3.226094 44 1 0 -3.080706 4.355177 -1.014026 45 1 0 5.090449 -0.809648 2.300150 46 1 0 3.118781 -0.260816 -1.459951 47 1 0 7.229053 -0.182746 1.282658 48 1 0 5.277269 0.366148 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719013 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943236 3.364718 6.042938 2.975235 0.000000 6 N 2.557740 5.332897 8.664677 3.074772 4.847742 7 N 5.856307 4.484845 6.289334 2.842638 1.350046 8 N 7.009574 4.503282 5.883119 4.799261 2.183849 9 N 9.330413 12.811244 15.677450 9.461616 11.191205 10 C 3.789587 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123270 6.343114 2.384226 3.809180 12 C 3.546222 2.881772 6.362779 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153050 6.363438 2.801215 4.992788 15 C 1.744155 4.155519 7.802877 2.979315 4.287146 16 C 5.207230 1.352726 3.580032 3.719242 3.281142 17 C 6.196127 3.606606 3.604718 2.741481 3.629338 18 C 2.534165 6.245419 9.918444 4.311115 5.653468 19 C 6.516560 2.334526 2.339633 4.849758 4.315263 20 C 7.348905 4.101441 2.349760 4.126652 4.588567 21 C 5.786590 3.390833 5.781635 4.212143 1.339416 22 C 1.711089 5.990282 10.101593 5.032801 5.785768 23 C 7.458873 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617689 11.062504 5.106274 6.648231 25 C 6.974709 4.991022 6.162936 4.057811 2.083522 26 C 4.695919 8.697733 12.363213 6.455185 7.737892 27 C 4.961598 8.044997 10.990564 4.849354 6.798694 28 C 6.066681 9.968518 13.455873 7.379322 8.784109 29 C 6.276376 9.402488 12.201075 6.018535 7.966139 30 C 6.750103 10.289759 13.386492 7.195554 8.890164 31 C 8.173335 11.677432 14.638264 8.422958 10.142675 32 H 2.790242 2.397232 6.054442 3.295108 4.035030 33 H 3.243323 3.870587 7.397826 2.522838 2.072604 34 H 3.182727 2.295023 6.430911 3.338766 2.055168 35 H 4.383060 4.983773 6.920719 2.503431 5.177221 36 H 4.821979 3.978231 5.432553 3.082293 5.112511 37 H 3.909373 4.680385 7.044874 3.826659 5.900493 38 H 5.133785 4.527406 6.309830 0.971590 2.521698 39 H 6.389513 4.478477 4.487106 2.327577 3.897568 40 H 6.933889 2.574146 2.602535 5.817144 4.981771 41 H 8.296690 5.180788 2.588291 4.749392 5.414552 42 H 5.646890 2.978777 5.845198 4.862388 2.124133 43 H 2.443596 6.793179 11.058121 6.062244 6.581109 44 H 7.928748 5.984967 6.573569 4.656926 3.121043 45 H 4.426279 8.665305 12.604257 6.936565 7.929303 46 H 4.887390 7.431170 10.068724 3.949992 6.183594 47 H 6.765478 10.820581 14.446826 8.406786 9.665268 48 H 7.096327 9.881661 12.314789 6.193450 8.313563 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018097 2.251947 0.000000 9 N 7.587457 10.892883 12.978303 0.000000 10 C 3.201723 2.956233 4.401335 10.330051 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566754 2.419630 3.593833 10.407254 1.543436 13 C 4.633329 3.283985 4.146964 11.748505 1.526391 14 C 2.979861 5.376045 6.881349 10.007339 2.538722 15 C 1.294515 4.923085 6.452618 8.843353 2.525520 16 C 5.501962 4.074031 4.241495 12.865155 2.558287 17 C 5.432586 3.606507 4.522714 12.103245 2.540017 18 C 1.375469 6.055672 7.805570 6.845281 4.386278 19 C 6.824035 4.961752 4.702985 14.149101 3.846347 20 C 6.767489 4.573748 4.959396 13.448207 3.829148 21 C 6.072391 2.197268 1.320271 12.451573 3.520101 22 C 2.308807 6.449266 7.896592 7.754569 4.738722 23 C 7.343766 5.146055 5.023729 14.388284 4.310675 24 C 2.447193 6.821720 8.732729 5.378979 5.498702 25 C 6.500351 1.320424 1.351861 12.040487 4.057648 26 C 3.733091 7.961523 9.779820 4.820118 6.771598 27 C 2.817654 6.710164 8.804763 4.821594 5.576597 28 C 4.863264 8.853741 10.760722 3.501610 7.872554 29 C 4.198954 7.743187 9.879625 3.502704 6.867402 30 C 5.053796 8.759804 10.810615 2.586403 7.918523 31 C 6.446537 9.909942 11.986000 1.159346 9.237313 32 H 3.318469 4.919015 5.906096 10.903082 2.133280 33 H 3.002753 2.713713 4.197051 9.435367 2.149533 34 H 3.964424 3.294982 3.911355 11.009303 2.193959 35 H 2.723056 5.313465 7.082257 9.197586 2.807672 36 H 4.011511 5.450432 6.766854 10.951529 2.749294 37 H 3.221725 6.383481 7.831533 10.053598 3.485251 38 H 3.781999 2.024130 4.125286 9.690088 1.926924 39 H 5.189273 3.556994 4.898082 11.383611 2.705870 40 H 7.565889 5.763467 5.182578 15.000255 4.704876 41 H 7.498183 5.183095 5.600958 13.838229 4.699006 42 H 6.375133 3.221530 2.147717 13.011098 3.913948 43 H 3.347980 7.278397 8.620433 7.726032 5.746742 44 H 7.231659 2.096506 2.143625 12.286208 4.891620 45 H 4.093631 8.313277 9.966606 5.620305 7.049269 46 H 2.434545 6.011750 8.165421 5.639197 4.812395 47 H 5.827072 9.776192 11.615151 3.481900 8.842561 48 H 4.825738 7.930095 10.131694 3.483991 7.206181 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847741 4.481989 17 C 3.535401 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389900 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858856 5.813935 20 C 4.709459 4.805668 2.431492 4.633049 6.124048 21 C 4.792731 2.523679 3.431084 5.994754 5.372740 22 C 3.902273 4.468619 6.135046 4.768922 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495273 24 C 4.917640 5.528275 6.988324 5.287378 3.573092 25 C 5.581920 3.463106 3.999901 6.490966 6.154758 26 C 6.146771 6.635912 8.274182 6.575669 4.716039 27 C 5.187958 5.823450 7.003811 5.292683 4.105375 28 C 7.332085 7.776313 9.373384 7.633568 5.959290 29 C 6.545843 7.093244 8.268668 6.555630 5.487094 30 C 7.507948 7.980728 9.375641 7.629159 6.285988 31 C 8.879507 9.308850 10.672521 8.926967 7.694595 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164078 2.621309 34 H 2.715226 1.085616 2.893407 4.194194 3.008203 35 H 2.151777 4.155423 3.522557 1.086930 2.716076 36 H 2.163931 4.222451 2.682636 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712555 3.898038 2.124242 3.552335 4.882934 40 H 5.155588 5.039704 3.415712 5.652008 6.463822 41 H 5.584104 5.719307 3.413945 5.321582 6.972911 42 H 4.942928 2.859630 3.754565 6.230483 5.511262 43 H 4.934081 5.325250 7.128365 5.814114 3.485650 44 H 6.436583 4.442722 4.782295 7.211631 7.009794 45 H 6.334678 6.778866 8.536790 6.902051 4.844269 46 H 4.531229 5.256084 6.165920 4.509309 3.695565 47 H 8.270658 8.661499 10.351782 8.615402 6.853901 48 H 7.004954 7.550355 8.521494 6.865151 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742100 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185174 6.825054 4.135128 4.807219 22 C 6.627500 7.217569 1.368473 7.980933 8.490257 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711508 1.466544 9.225501 9.080086 25 C 4.523828 4.143246 7.337627 5.119451 4.774765 26 C 9.087273 9.062015 2.503305 10.448236 10.429215 27 C 8.077996 7.488757 2.473293 9.367060 8.854548 28 C 10.277127 10.048688 3.768772 11.628324 11.426182 29 C 9.392908 8.650062 3.749522 10.663377 10.002932 30 C 10.419170 9.869263 4.258906 11.731111 11.237913 31 C 11.761247 11.082817 5.685944 13.057184 12.439413 32 H 2.761579 3.824059 4.306196 3.977801 4.789451 33 H 4.117272 4.454050 3.617667 5.440106 5.704797 34 H 2.947996 4.202089 4.637292 4.235029 5.204271 35 H 4.566879 3.786214 4.039145 5.583886 4.947045 36 H 3.394655 2.931277 5.316833 4.169765 3.784817 37 H 4.568017 4.564955 4.303042 5.521097 5.514577 38 H 3.952272 2.851350 4.887859 4.999286 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345658 4.694983 7.053566 4.010641 5.209796 43 H 7.539523 8.249238 2.209788 8.884441 9.510188 44 H 5.392082 4.657558 8.076708 5.859164 5.171173 45 H 9.207910 9.452214 2.733507 10.575129 10.796879 46 H 7.318948 6.535627 2.657481 8.560220 7.886846 47 H 11.204504 11.073741 4.641905 12.566107 12.451268 48 H 9.732052 8.733691 4.614226 10.944510 10.048966 21 22 23 24 25 21 C 0.000000 22 C 6.787772 0.000000 23 C 4.762315 8.797952 0.000000 24 C 7.878578 2.532867 9.734276 0.000000 25 C 2.085930 7.652770 5.207254 8.105110 0.000000 26 C 8.906039 3.021464 11.032088 1.398743 9.206061 27 C 8.104400 3.763969 9.682234 1.398494 7.991939 28 C 9.983126 4.400941 12.126403 2.417226 10.079462 29 C 9.272633 4.943521 10.907292 2.417659 8.979629 30 C 10.153717 5.204282 12.074614 2.792577 9.980249 31 C 11.406194 6.607972 13.338705 4.219634 11.089620 32 H 4.768568 4.223063 4.824135 5.677384 5.909249 33 H 3.240418 3.776881 6.089427 4.642016 3.879259 34 H 2.643291 4.396701 5.189318 5.919736 4.126104 35 H 6.313295 4.840972 5.711880 4.818380 6.491328 36 H 5.974604 5.788529 4.304080 6.340356 6.423948 37 H 6.864768 4.694053 5.912773 5.331811 7.509858 38 H 3.744707 5.587412 5.047726 5.585468 3.223573 39 H 4.672194 7.181953 3.363874 7.314770 4.223456 40 H 4.584980 8.497375 2.156068 9.953545 5.815327 41 H 5.640021 9.352901 2.136454 9.738876 5.285550 42 H 1.077141 6.814427 4.892912 8.220878 3.142381 43 H 7.503654 1.076251 9.764923 2.938961 8.436303 44 H 3.126614 8.501057 5.733562 8.715827 1.076988 45 H 9.008592 2.724174 11.278821 2.156086 9.527855 46 H 7.515282 4.023434 8.777886 2.138731 7.299286 47 H 10.822100 5.060442 13.114493 3.397067 10.976536 48 H 9.635687 5.881502 11.055436 3.397677 9.127262 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489070 8.365825 33 H 5.695695 4.976508 6.799517 6.207626 7.024780 34 H 6.917433 6.425266 8.151031 7.736724 8.517259 35 H 6.166110 4.570967 7.090872 5.751024 6.917359 36 H 7.647269 6.265164 8.686724 7.492927 8.623363 37 H 6.512488 5.468152 7.586740 6.707470 7.675703 38 H 6.887033 5.273219 7.747541 6.349500 7.517207 39 H 8.693801 6.914024 9.572507 7.983114 9.260657 40 H 11.119428 10.200994 12.348083 11.524676 12.538541 41 H 11.113133 9.380828 12.035430 10.449430 11.737695 42 H 9.182960 8.602522 10.339655 9.826376 10.637058 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819645 8.462196 10.591191 9.341113 10.375180 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341736 3.322686 0.000000 34 H 9.886202 2.565253 1.773228 0.000000 35 H 8.152843 3.051509 4.234166 4.681989 0.000000 36 H 9.892020 2.505137 4.715654 4.516773 1.771068 37 H 8.973438 2.479928 4.891427 4.823015 1.768440 38 H 8.688003 4.021712 2.538029 3.479887 3.448040 39 H 10.405972 4.269852 4.487347 4.652022 3.446323 40 H 13.891126 4.515131 6.118417 4.702041 6.468383 41 H 12.874689 5.757673 6.553066 6.206236 5.492556 42 H 11.935949 4.685965 3.633567 2.541751 6.704951 43 H 6.618127 5.157119 4.593346 5.157124 5.899028 44 H 11.396524 6.843619 4.766000 5.174036 7.100785 45 H 4.570971 6.836611 5.865814 6.895553 6.650227 46 H 4.586522 5.539874 4.524897 5.958722 3.686524 47 H 2.666467 8.938913 7.668159 8.969805 8.116819 48 H 2.667200 8.010818 6.718789 8.293297 5.949843 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789100 0.000000 39 H 3.046406 4.599157 2.390655 0.000000 40 H 4.994817 6.192374 5.970174 4.938494 0.000000 41 H 4.430764 6.196506 4.715913 2.495081 4.285202 42 H 6.209652 6.989642 4.556372 5.338343 4.225042 43 H 6.830800 5.667522 6.562439 8.233633 9.334844 44 H 7.100688 8.264439 3.741265 4.581389 6.583563 45 H 7.981696 6.759203 7.385339 9.195615 11.159092 46 H 5.409146 4.818993 4.404725 5.906538 9.444277 47 H 9.681151 8.514764 8.760331 10.623425 13.249244 48 H 7.714034 7.088300 6.465728 7.962758 11.861772 41 42 43 44 45 41 H 0.000000 42 H 6.128622 0.000000 43 H 10.391718 7.460980 0.000000 44 H 5.482560 4.154861 9.288147 0.000000 45 H 11.553774 9.165546 2.252277 10.218950 0.000000 46 H 8.366605 8.073612 4.772868 7.742085 4.281010 47 H 13.082167 11.133638 4.696168 11.496027 2.449882 48 H 10.389597 10.275646 6.323408 9.379176 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948890340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550649827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000684 -0.000003350 -0.000002030 2 9 0.000000390 -0.000003676 -0.000001062 3 9 0.000000228 -0.000000292 -0.000000905 4 8 -0.000000229 0.000001407 0.000000633 5 7 -0.000000713 -0.000001879 0.000003140 6 7 0.000000312 0.000000190 -0.000001457 7 7 -0.000000969 -0.000000345 0.000004067 8 7 -0.000001314 -0.000002545 0.000005146 9 7 -0.000000350 0.000005419 0.000000876 10 6 0.000000031 -0.000000316 -0.000000012 11 6 0.000000495 -0.000000736 -0.000001990 12 6 -0.000000318 -0.000001940 0.000001305 13 6 0.000000066 -0.000000374 -0.000000222 14 6 0.000000779 0.000001065 -0.000003319 15 6 0.000000455 -0.000001070 -0.000001816 16 6 0.000000199 -0.000002004 -0.000000844 17 6 -0.000000002 0.000001354 0.000000003 18 6 0.000000322 -0.000000574 -0.000001259 19 6 0.000000374 -0.000002014 -0.000000981 20 6 -0.000000022 0.000001388 -0.000000256 21 6 -0.000000753 -0.000003169 0.000003639 22 6 0.000000441 -0.000002539 -0.000001613 23 6 0.000000181 -0.000000330 -0.000000609 24 6 0.000000160 0.000000689 -0.000000838 25 6 -0.000001232 -0.000000525 0.000005315 26 6 0.000000229 0.000000014 -0.000000786 27 6 0.000000039 0.000002609 -0.000000401 28 6 0.000000134 0.000001236 -0.000000398 29 6 -0.000000158 0.000003843 0.000000020 30 6 -0.000000121 0.000003140 0.000000080 31 6 -0.000000318 0.000004423 0.000000513 32 1 0.000000718 -0.000001967 -0.000002608 33 1 -0.000000382 -0.000001695 0.000001729 34 1 -0.000000080 -0.000003360 0.000000729 35 1 0.000000604 0.000002288 -0.000002733 36 1 0.000000818 0.000001345 -0.000003441 37 1 0.000001129 0.000000743 -0.000004677 38 1 -0.000000526 0.000001500 0.000001929 39 1 -0.000000160 0.000002649 0.000000309 40 1 0.000000437 -0.000003337 -0.000001364 41 1 -0.000000067 0.000002701 -0.000000061 42 1 -0.000000580 -0.000004521 0.000003032 43 1 0.000000497 -0.000003485 -0.000001611 44 1 -0.000001584 0.000000365 0.000006362 45 1 0.000000351 -0.000001461 -0.000001208 46 1 0.000000006 0.000003126 -0.000000357 47 1 0.000000067 0.000000693 -0.000000411 48 1 -0.000000273 0.000005316 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000030 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= 1.64D-11 DEPred=-7.81D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00221 0.00308 0.00347 0.00615 Eigenvalues --- 0.00741 0.01008 0.01392 0.01548 0.01604 Eigenvalues --- 0.01807 0.01877 0.01961 0.02121 0.02135 Eigenvalues --- 0.02180 0.02189 0.02206 0.02226 0.02237 Eigenvalues --- 0.02241 0.02249 0.02257 0.02287 0.02300 Eigenvalues --- 0.02312 0.02318 0.02328 0.02345 0.02498 Eigenvalues --- 0.02534 0.02576 0.03159 0.03898 0.04057 Eigenvalues --- 0.04836 0.04944 0.05271 0.05625 0.05677 Eigenvalues --- 0.05771 0.06036 0.06221 0.06583 0.06821 Eigenvalues --- 0.07774 0.08340 0.08520 0.09305 0.12643 Eigenvalues --- 0.14931 0.15343 0.15656 0.15989 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16018 0.16038 Eigenvalues --- 0.16061 0.16079 0.16166 0.16895 0.17142 Eigenvalues --- 0.18448 0.19834 0.20766 0.21987 0.22316 Eigenvalues --- 0.22842 0.22945 0.23374 0.24115 0.24221 Eigenvalues --- 0.24538 0.24758 0.24950 0.25010 0.25085 Eigenvalues --- 0.25376 0.25786 0.26165 0.27383 0.27602 Eigenvalues --- 0.29225 0.29627 0.29681 0.31190 0.32451 Eigenvalues --- 0.32767 0.33166 0.33765 0.34925 0.34973 Eigenvalues --- 0.35050 0.35125 0.35396 0.35606 0.35893 Eigenvalues --- 0.35941 0.35983 0.36012 0.36024 0.36059 Eigenvalues --- 0.36155 0.36335 0.36487 0.36515 0.36674 Eigenvalues --- 0.37162 0.41760 0.42935 0.42990 0.43565 Eigenvalues --- 0.43926 0.44902 0.45715 0.46108 0.46858 Eigenvalues --- 0.47162 0.47439 0.47867 0.48160 0.48431 Eigenvalues --- 0.48961 0.49411 0.49779 0.50546 0.52961 Eigenvalues --- 0.53699 0.53918 0.56427 0.57109 0.61361 Eigenvalues --- 0.65758 0.66116 1.29019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.83310355D-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= 1.22251130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004712 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 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1.06095 -0.00000 0.00000 -0.00001 -0.00001 1.06094 D12 3.12926 -0.00000 0.00000 -0.00001 -0.00001 3.12925 D13 1.96713 -0.00000 0.00000 -0.00002 -0.00002 1.96711 D14 -2.24148 -0.00000 0.00000 -0.00002 -0.00002 -2.24149 D15 -0.17317 -0.00000 0.00000 -0.00002 -0.00002 -0.17319 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00001 0.00001 -3.01522 D19 0.13187 0.00000 0.00000 0.00001 0.00001 0.13188 D20 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 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D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05222 0.00000 0.00000 -0.00003 -0.00003 -3.05224 D90 0.08928 -0.00000 0.00000 -0.00003 -0.00003 0.08925 D91 0.09312 -0.00000 0.00000 -0.00003 -0.00003 0.09308 D92 -3.04858 -0.00000 0.00000 -0.00004 -0.00004 -3.04861 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 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-0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000047 0.000004 NO Predicted change in Energy=-1.241689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575560 2.602849 2 9 0 -3.555527 -0.939234 1.736253 3 9 0 -6.925947 -0.954102 -1.501507 4 8 0 -0.782204 0.310164 -1.217489 5 7 0 -2.177690 1.986194 0.806259 6 7 0 1.561681 -1.046282 0.238707 7 7 0 -1.968590 2.726240 -0.303351 8 7 0 -3.789773 3.459402 0.799841 9 7 0 8.652831 0.785325 -1.743796 10 6 0 -1.501969 -0.187009 -0.117396 11 6 0 -0.865039 -1.549561 0.272172 12 6 0 -1.372016 0.812383 1.051587 13 6 0 -2.968244 -0.396561 -0.486172 14 6 0 -0.773317 -2.476893 -0.936302 15 6 0 0.490036 -1.368805 0.889342 16 6 0 -3.929121 -0.765166 0.447845 17 6 0 -3.408104 -0.224588 -1.795765 18 6 0 2.654002 -0.937587 1.067522 19 6 0 -5.261119 -0.958839 0.142333 20 6 0 -4.735905 -0.409029 -2.155714 21 6 0 -3.272609 2.426743 1.439585 22 6 0 2.394065 -1.187692 2.387597 23 6 0 -5.639500 -0.773213 -1.175278 24 6 0 3.949919 -0.572970 0.485795 25 6 0 -2.960330 3.596863 -0.258769 26 6 0 5.119909 -0.547927 1.251940 27 6 0 4.023291 -0.240729 -0.870678 28 6 0 6.329641 -0.198247 0.684506 29 6 0 5.228560 0.109668 -1.449187 30 6 0 6.390562 0.133336 -0.673034 31 6 0 7.638659 0.493233 -1.263983 32 1 0 -1.521590 -1.989182 1.023952 33 1 0 -0.327912 1.109802 1.131750 34 1 0 -1.694896 0.379514 1.993359 35 1 0 -0.095315 -2.053714 -1.672950 36 1 0 -1.753097 -2.610029 -1.391966 37 1 0 -0.396261 -3.451801 -0.632679 38 1 0 -1.016352 1.248844 -1.307162 39 1 0 -2.679264 0.054753 -2.541704 40 1 0 -5.972491 -1.239988 0.903152 41 1 0 -5.070479 -0.274755 -3.173325 42 1 0 -3.641676 1.975356 2.345273 43 1 0 3.068415 -1.165590 3.226096 44 1 0 -3.080734 4.355191 -1.013982 45 1 0 5.090447 -0.809550 2.300164 46 1 0 3.118811 -0.260910 -1.459982 47 1 0 7.229057 -0.182693 1.282661 48 1 0 5.277305 0.366010 -2.497587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719021 4.673654 0.000000 4 O 4.524658 4.239918 6.278902 0.000000 5 N 4.943213 3.364737 6.042935 2.975232 0.000000 6 N 2.557740 5.332909 8.664679 3.074776 4.847774 7 N 5.856274 4.484869 6.289347 2.842637 1.350046 8 N 7.009558 4.503303 5.883095 4.799249 2.183849 9 N 9.330414 12.811278 15.677456 9.461642 11.191293 10 C 3.789572 2.866872 5.650108 1.405506 2.456124 11 C 2.830834 3.123261 6.343115 2.384225 3.809182 12 C 3.546200 2.881778 6.362775 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823628 14 C 3.953806 4.153027 6.363427 2.801220 4.992787 15 C 1.744155 4.155523 7.802880 2.979306 4.287153 16 C 5.207232 1.352726 3.580032 3.719242 3.281152 17 C 6.196124 3.606606 3.604718 2.741481 3.629326 18 C 2.534165 6.245435 9.918448 4.311110 5.653495 19 C 6.516566 2.334526 2.339633 4.849759 4.315270 20 C 7.348906 4.101441 2.349760 4.126653 4.588555 21 C 5.786579 3.390849 5.781609 4.212133 1.339416 22 C 1.711089 5.990294 10.101600 5.032783 5.785769 23 C 7.458879 3.584344 1.339436 4.976828 4.850252 24 C 3.972557 7.617710 11.062508 5.106279 6.648278 25 C 6.974682 4.991047 6.162937 4.057803 2.083522 26 C 4.695919 8.697750 12.363215 6.455179 7.737916 27 C 4.961599 8.045028 10.990571 4.849385 6.798783 28 C 6.066681 9.968539 13.455875 7.379323 8.784150 29 C 6.276377 9.402521 12.201081 6.018569 7.966237 30 C 6.750104 10.289789 13.386497 7.195573 8.890238 31 C 8.173336 11.677464 14.638270 8.422981 10.142758 32 H 2.790245 2.397220 6.054453 3.295108 4.035031 33 H 3.243285 3.870590 7.397824 2.522840 2.072603 34 H 3.182719 2.295027 6.430903 3.338766 2.055168 35 H 4.383071 4.983753 6.920699 2.503434 5.177221 36 H 4.821988 3.978198 5.432538 3.082305 5.112508 37 H 3.909395 4.680362 7.044867 3.826661 5.900493 38 H 5.133752 4.527413 6.309837 0.971590 2.521693 39 H 6.389508 4.478478 4.487105 2.327578 3.897550 40 H 6.933898 2.574146 2.602535 5.817144 4.981782 41 H 8.296692 5.180788 2.588291 4.749392 5.414536 42 H 5.646891 2.978785 5.845158 4.862378 2.124133 43 H 2.443595 6.793193 11.058129 6.062224 6.581107 44 H 7.928717 5.984994 6.573578 4.656919 3.121043 45 H 4.426278 8.665314 12.604258 6.936546 7.929297 46 H 4.887393 7.431206 10.068733 3.950043 6.183707 47 H 6.765477 10.820599 14.446827 8.406781 9.665295 48 H 7.096329 9.881699 12.314797 6.193498 8.313684 6 7 8 9 10 6 N 0.000000 7 N 5.195052 0.000000 8 N 7.018128 2.251947 0.000000 9 N 7.587458 10.892962 12.978412 0.000000 10 C 3.201736 2.956237 4.401328 10.330081 0.000000 11 C 2.478584 4.453261 5.824278 10.005282 1.553703 12 C 3.566789 2.419630 3.593833 10.407327 1.543436 13 C 4.633336 3.283995 4.146950 11.748526 1.526391 14 C 2.979850 5.376049 6.881337 10.007316 2.538722 15 C 1.294515 4.923084 6.452624 8.843354 2.525520 16 C 5.501970 4.074051 4.241497 12.865179 2.558286 17 C 5.432589 3.606506 4.522679 12.103255 2.540017 18 C 1.375469 6.055682 7.805601 6.845281 4.386285 19 C 6.824040 4.961773 4.702981 14.149120 3.846347 20 C 6.767491 4.573751 4.959358 13.448212 3.829148 21 C 6.072427 2.197268 1.320271 12.451678 3.520093 22 C 2.308807 6.449250 7.896601 7.754570 4.738718 23 C 7.343768 5.146067 5.023705 14.388294 4.310674 24 C 2.447194 6.821751 8.732782 5.378980 5.498717 25 C 6.500374 1.320424 1.351861 12.040580 4.057646 26 C 3.733093 7.961527 9.779852 4.820118 6.771603 27 C 2.817654 6.710246 8.804860 4.821594 5.576631 28 C 4.863265 8.853764 10.760773 3.501610 7.872566 29 C 4.198954 7.743279 9.879736 3.502704 6.867439 30 C 5.053797 8.759866 10.810703 2.586403 7.918548 31 C 6.446538 9.910014 11.986100 1.159346 9.237341 32 H 3.318467 4.919019 5.906094 10.903080 2.133281 33 H 3.002797 2.713708 4.197054 9.435454 2.149534 34 H 3.964466 3.294982 3.911356 11.009381 2.193960 35 H 2.723048 5.313467 7.082243 9.197566 2.807670 36 H 4.011503 5.450440 6.766836 10.951509 2.749294 37 H 3.221704 6.383484 7.831524 10.053551 3.485251 38 H 3.782006 2.024128 4.125275 9.690129 1.926925 39 H 5.189275 3.556983 4.898039 11.383618 2.705871 40 H 7.565894 5.763491 5.182586 15.000275 4.704875 41 H 7.498184 5.183091 5.600909 13.838228 4.699006 42 H 6.375174 3.221530 2.147716 13.011209 3.913938 43 H 3.347980 7.278376 8.620441 7.726033 5.746736 44 H 7.231677 2.096507 2.143625 12.286298 4.891619 45 H 4.093634 8.313249 9.966606 5.620304 7.049263 46 H 2.434545 6.011864 8.165540 5.639197 4.812443 47 H 5.827073 9.776198 11.615188 3.481900 8.842568 48 H 4.825737 7.930218 10.131832 3.483992 7.206227 11 12 13 14 15 11 C 0.000000 12 C 2.538365 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057467 0.000000 15 C 1.499933 2.872480 3.846687 2.481309 0.000000 16 C 3.167765 3.064629 1.389799 3.847723 4.481992 17 C 3.535407 3.650806 1.392152 3.571227 4.869757 18 C 3.659337 4.389929 5.858014 4.258085 2.213695 19 C 4.437491 4.369107 2.443041 4.858838 5.813938 20 C 4.709464 4.805661 2.431492 4.633048 6.124051 21 C 4.792728 2.523679 3.431068 5.994743 5.372751 22 C 3.902273 4.468623 6.135047 4.768926 2.429588 23 C 5.049090 5.067985 2.784303 5.161335 6.495275 24 C 4.917640 5.528319 6.988334 5.287365 3.573093 25 C 5.581920 3.463106 3.999902 6.490962 6.154758 26 C 6.146773 6.635938 8.274186 6.575668 4.716040 27 C 5.187958 5.823528 7.003834 5.292653 4.105376 28 C 7.332086 7.776352 9.373393 7.633561 5.959291 29 C 6.545844 7.093327 8.268692 6.555599 5.487095 30 C 7.507949 7.980792 9.375658 7.629139 6.285988 31 C 8.879508 9.308920 10.672540 8.926945 7.694596 32 H 1.090641 2.805691 2.628635 2.154151 2.109414 33 H 2.845979 1.088594 3.443567 4.164085 2.621316 34 H 2.715231 1.085615 2.893404 4.194197 3.008223 35 H 2.151777 4.155428 3.522545 1.086930 2.716077 36 H 2.163931 4.222450 2.682626 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727809 38 H 3.216872 2.425014 2.681654 3.752029 3.734424 39 H 3.712565 3.898031 2.124243 3.552349 4.882935 40 H 5.155583 5.039705 3.415712 5.651985 6.463826 41 H 5.584112 5.719299 3.413945 5.321587 6.972914 42 H 4.942925 2.859631 3.754542 6.230469 5.511279 43 H 4.934081 5.325250 7.128365 5.814118 3.485650 44 H 6.436582 4.442722 4.782299 7.211628 7.009791 45 H 6.334681 6.778867 8.536787 6.902062 4.844271 46 H 4.531229 5.256183 6.165950 4.509266 3.695566 47 H 8.270660 8.661526 10.351786 8.615401 6.853902 48 H 7.004953 7.550454 8.521525 6.865110 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614472 6.742101 0.000000 19 C 1.380241 2.780110 7.969038 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406294 4.185141 6.825091 4.135118 4.807183 22 C 6.627507 7.217566 1.368473 7.980942 8.490258 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881475 7.711511 1.466544 9.225512 9.080087 25 C 4.523843 4.143228 7.337644 5.119466 4.774750 26 C 9.087282 9.062012 2.503306 10.448244 10.429212 27 C 8.078019 7.488770 2.473293 9.367077 8.854556 28 C 10.277140 10.048688 3.768773 11.628335 11.426181 29 C 9.392933 8.650076 3.749522 10.663396 10.002940 30 C 10.419191 9.869271 4.258907 11.731127 11.237917 31 C 11.761269 11.082826 5.685944 13.057201 12.439417 32 H 2.761579 3.824073 4.306195 3.977806 4.789466 33 H 4.117273 4.454046 3.617699 5.440106 5.704794 34 H 2.947994 4.202082 4.637332 4.235025 5.204263 35 H 4.566859 3.786207 4.039143 5.583864 4.947032 36 H 3.394629 2.931286 5.316829 4.169738 3.784820 37 H 4.568001 4.564962 4.303030 5.521081 5.514581 38 H 3.952279 2.851353 4.887853 4.999294 4.159767 39 H 3.342426 1.079659 6.515749 3.859715 2.143328 40 H 2.146653 3.858921 8.633357 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345642 4.694945 7.053613 4.010616 5.209752 43 H 7.539531 8.249235 2.209788 8.884451 9.510188 44 H 5.392101 4.657545 8.076717 5.859185 5.171163 45 H 9.207913 9.452206 2.733508 10.575133 10.796873 46 H 7.318977 6.535648 2.657482 8.560242 7.886859 47 H 11.204514 11.073738 4.641905 12.566115 12.451264 48 H 9.732082 8.733711 4.614226 10.944532 10.048978 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762289 8.797957 0.000000 24 C 7.878636 2.532867 9.734281 0.000000 25 C 2.085930 7.652762 5.207255 8.105148 0.000000 26 C 8.906078 3.021463 11.032091 1.398743 9.206073 27 C 8.104497 3.763970 9.682244 1.398494 7.992027 28 C 9.983182 4.400940 12.126407 2.417226 10.079494 29 C 9.272741 4.943523 10.907303 2.417659 8.979730 30 C 10.153805 5.204283 12.074622 2.792578 9.980322 31 C 11.406293 6.607973 13.338713 4.219635 11.089704 32 H 4.768565 4.223064 4.824146 5.677383 5.909251 33 H 3.240422 3.776876 6.089425 4.642071 3.879257 34 H 2.643292 4.396722 5.189311 5.919790 4.126105 35 H 6.313285 4.840977 5.711861 4.818371 6.491320 36 H 5.974586 5.788532 4.304066 6.340346 6.423944 37 H 6.864760 4.694058 5.912766 5.331785 7.509855 38 H 3.744697 5.587388 5.047733 5.585477 3.223564 39 H 4.672157 7.181946 3.363874 7.314769 4.223426 40 H 4.584979 8.497386 2.156068 9.953558 5.815350 41 H 5.639979 9.352899 2.136455 9.738874 5.285526 42 H 1.077141 6.814458 4.892873 8.220945 3.142381 43 H 7.503670 1.076251 9.764929 2.938962 8.436291 44 H 3.126614 8.501042 5.733570 8.715858 1.076988 45 H 9.008601 2.724171 11.278820 2.156087 9.527834 46 H 7.515398 4.023437 8.777900 2.138731 7.299402 47 H 10.822143 5.060440 13.114494 3.397067 10.976551 48 H 9.635817 5.881504 11.055450 3.397677 9.127396 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114933 8.060056 7.489066 8.365823 33 H 5.695723 4.976607 6.799562 6.207729 7.024858 34 H 6.917471 6.425346 8.151080 7.736808 8.517329 35 H 6.166112 4.570937 7.090869 5.750995 6.917342 36 H 7.647268 6.265140 8.686719 7.492901 8.623346 37 H 6.512481 5.468095 7.586723 6.707411 7.675663 38 H 6.887023 5.273267 7.747544 6.349553 7.517237 39 H 8.693794 6.914035 9.572503 7.983126 9.260661 40 H 11.119439 10.201012 12.348096 11.524696 12.538559 41 H 11.113127 9.380830 12.035425 10.449432 11.737693 42 H 9.183012 8.602621 10.339723 9.826486 10.637153 43 H 2.913318 4.307054 4.246295 5.305731 5.284608 44 H 9.819649 8.462280 10.591214 9.341212 10.375247 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341819 3.322678 0.000000 34 H 9.886276 2.565250 1.773228 0.000000 35 H 8.152824 3.051509 4.234180 4.681996 0.000000 36 H 9.892002 2.505136 4.715659 4.516767 1.771068 37 H 8.973393 2.479928 4.891432 4.823019 1.768440 38 H 8.688040 4.021712 2.538026 3.479885 3.448044 39 H 10.405977 4.269869 4.487343 4.652016 3.446326 40 H 13.891146 4.515131 6.118418 4.702038 6.468358 41 H 12.874687 5.757691 6.553061 6.206227 5.492547 42 H 11.936054 4.685960 3.633573 2.541753 6.704939 43 H 6.618129 5.157120 4.593336 5.157142 5.899034 44 H 11.396605 6.843622 4.765998 5.174036 7.100777 45 H 4.570971 6.836613 5.865810 6.895570 6.650241 46 H 4.586521 5.539871 4.525022 5.958815 3.686476 47 H 2.666467 8.938913 7.668188 8.969845 8.116822 48 H 2.667200 8.010814 6.718912 8.293393 5.949802 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929490 4.789103 0.000000 39 H 3.046432 4.599174 2.390653 0.000000 40 H 4.994784 6.192353 5.970183 4.938495 0.000000 41 H 4.430775 6.196516 4.715915 2.495081 4.285203 42 H 6.209625 6.989632 4.556361 5.338305 4.225026 43 H 6.830804 5.667529 6.562411 8.233624 9.334859 44 H 7.100689 8.264436 3.741258 4.581362 6.583591 45 H 7.981707 6.759218 7.385309 9.195603 11.159100 46 H 5.409110 4.818916 4.404802 5.906559 9.444298 47 H 9.681151 8.514757 8.760323 10.623417 13.249256 48 H 7.713998 7.088224 6.465805 7.962777 11.861795 41 42 43 44 45 41 H 0.000000 42 H 6.128573 0.000000 43 H 10.391716 7.461013 0.000000 44 H 5.482539 4.154860 9.288127 0.000000 45 H 11.553766 9.165572 2.252271 10.218919 0.000000 46 H 8.366612 8.073725 4.772872 7.742200 4.281011 47 H 13.082159 11.133695 4.696165 11.496032 2.449881 48 H 10.389602 10.275774 6.323412 9.379311 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896757 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937435219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539194637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -0.000003 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000532 -0.000003455 -0.000002116 2 9 0.000000280 -0.000003673 -0.000001022 3 9 0.000000390 -0.000000279 -0.000000822 4 8 -0.000000173 0.000001411 0.000000681 5 7 -0.000000452 -0.000001932 0.000002776 6 7 0.000000354 0.000000240 -0.000001329 7 7 -0.000001042 -0.000000352 0.000004001 8 7 -0.000001018 -0.000002303 0.000005140 9 7 -0.000000343 0.000005439 0.000000848 10 6 0.000000185 -0.000000268 -0.000000277 11 6 0.000000474 -0.000000569 -0.000001921 12 6 -0.000000252 -0.000001753 0.000001412 13 6 0.000000006 -0.000000303 -0.000000272 14 6 0.000000796 0.000000928 -0.000003361 15 6 0.000000503 -0.000001109 -0.000001808 16 6 0.000000170 -0.000002032 -0.000000626 17 6 -0.000000098 0.000001293 -0.000000097 18 6 0.000000251 -0.000000649 -0.000001312 19 6 0.000000506 -0.000001991 -0.000000830 20 6 0.000000074 0.000001364 -0.000000168 21 6 -0.000000996 -0.000003087 0.000003813 22 6 0.000000581 -0.000002487 -0.000001661 23 6 -0.000000093 -0.000000288 -0.000001058 24 6 0.000000296 0.000000684 -0.000000736 25 6 -0.000001440 -0.000000743 0.000005407 26 6 0.000000160 -0.000000008 -0.000000883 27 6 0.000000010 0.000002648 -0.000000462 28 6 0.000000021 0.000001181 -0.000000335 29 6 -0.000000207 0.000003829 0.000000133 30 6 -0.000000057 0.000003145 0.000000005 31 6 -0.000000317 0.000004442 0.000000577 32 1 0.000000651 -0.000001974 -0.000002569 33 1 -0.000000398 -0.000001693 0.000001753 34 1 -0.000000058 -0.000003481 0.000000697 35 1 0.000000634 0.000002343 -0.000002741 36 1 0.000000839 0.000001360 -0.000003408 37 1 0.000001133 0.000000763 -0.000004684 38 1 -0.000000552 0.000001418 0.000001942 39 1 -0.000000150 0.000002625 0.000000383 40 1 0.000000370 -0.000003334 -0.000001337 41 1 -0.000000080 0.000002680 -0.000000007 42 1 -0.000000648 -0.000004616 0.000003098 43 1 0.000000524 -0.000003439 -0.000001638 44 1 -0.000001543 0.000000320 0.000006385 45 1 0.000000329 -0.000001479 -0.000001229 46 1 -0.000000003 0.000003135 -0.000000322 47 1 0.000000106 0.000000698 -0.000000442 48 1 -0.000000254 0.000005351 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001938 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 0.000000055 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= -3.18D-12 DEPred=-1.24D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00135 0.00255 0.00297 0.00363 0.00621 Eigenvalues --- 0.00732 0.01008 0.01380 0.01548 0.01601 Eigenvalues --- 0.01798 0.01880 0.01968 0.02121 0.02137 Eigenvalues --- 0.02181 0.02188 0.02205 0.02227 0.02237 Eigenvalues --- 0.02242 0.02248 0.02257 0.02288 0.02299 Eigenvalues --- 0.02313 0.02320 0.02328 0.02347 0.02499 Eigenvalues --- 0.02533 0.02575 0.03138 0.03904 0.04058 Eigenvalues --- 0.04852 0.04943 0.05258 0.05626 0.05676 Eigenvalues --- 0.05770 0.06036 0.06193 0.06477 0.06654 Eigenvalues --- 0.07787 0.08349 0.08530 0.09308 0.12578 Eigenvalues --- 0.14866 0.15366 0.15654 0.15986 0.15997 Eigenvalues --- 0.16001 0.16006 0.16009 0.16018 0.16038 Eigenvalues --- 0.16046 0.16078 0.16166 0.16865 0.17143 Eigenvalues --- 0.18425 0.19815 0.20698 0.21997 0.22285 Eigenvalues --- 0.22850 0.22883 0.23368 0.24065 0.24196 Eigenvalues --- 0.24510 0.24762 0.24943 0.25003 0.25084 Eigenvalues --- 0.25359 0.25797 0.26186 0.27336 0.27561 Eigenvalues --- 0.29198 0.29614 0.29691 0.31126 0.32461 Eigenvalues --- 0.32779 0.33179 0.33836 0.34923 0.34973 Eigenvalues --- 0.35046 0.35118 0.35397 0.35596 0.35889 Eigenvalues --- 0.35940 0.35983 0.36013 0.36024 0.36054 Eigenvalues --- 0.36157 0.36339 0.36488 0.36515 0.36663 Eigenvalues --- 0.37152 0.41741 0.42932 0.42995 0.43610 Eigenvalues --- 0.43952 0.44841 0.45677 0.46148 0.46765 Eigenvalues --- 0.47179 0.47471 0.47826 0.48159 0.48431 Eigenvalues --- 0.48901 0.49320 0.49751 0.50637 0.52936 Eigenvalues --- 0.53694 0.53893 0.56430 0.57139 0.61384 Eigenvalues --- 0.65782 0.66117 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.94332078D-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= 1.34830565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006699 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86563 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 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A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12925 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96711 0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24149 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17319 0.00000 0.00000 0.00001 0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01522 -0.00000 0.00000 -0.00001 -0.00001 -3.01523 D19 0.13188 -0.00000 0.00000 -0.00001 -0.00001 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00001 0.00001 -0.91702 D31 1.23541 0.00000 0.00000 0.00001 0.00001 1.23542 D32 -2.99781 0.00000 0.00000 0.00001 0.00001 -2.99780 D33 -2.97829 0.00000 0.00000 0.00001 0.00001 -2.97827 D34 -0.82585 0.00000 0.00000 0.00001 0.00001 -0.82583 D35 1.22412 0.00000 0.00000 0.00001 0.00001 1.22413 D36 1.17780 0.00000 0.00000 0.00001 0.00001 1.17781 D37 -2.95295 0.00000 0.00000 0.00001 0.00001 -2.95294 D38 -0.90298 0.00000 0.00000 0.00001 0.00001 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 0.00000 0.00000 1.25181 D44 -0.85193 0.00000 0.00000 0.00001 0.00001 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91619 D47 1.26325 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03715 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10527 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95370 0.00000 0.00000 0.00001 0.00001 -1.95368 D52 -0.93405 0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20837 0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12746 -0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03908 -0.00000 0.00000 0.00000 0.00000 -1.03908 D58 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 0.00000 0.00000 1.05009 D60 -3.11159 0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07266 0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02243 D63 1.84892 0.00000 0.00000 0.00004 0.00004 1.84895 D64 -1.28496 0.00000 0.00000 0.00003 0.00003 -1.28493 D65 -2.27322 0.00000 0.00000 0.00004 0.00004 -2.27319 D66 0.87608 0.00000 0.00000 0.00004 0.00004 0.87612 D67 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0.00000 0.00000 0.00380 D86 -3.13778 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05224 0.00000 0.00000 0.00006 0.00006 -3.05218 D90 0.08925 0.00000 0.00000 0.00006 0.00006 0.08931 D91 0.09308 0.00000 0.00000 0.00007 0.00007 0.09315 D92 -3.04861 0.00000 0.00000 0.00007 0.00007 -3.04854 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00298 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.450213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575621 2.602847 2 9 0 -3.555519 -0.939173 1.736272 3 9 0 -6.925961 -0.954083 -1.501464 4 8 0 -0.782202 0.310115 -1.217521 5 7 0 -2.177647 1.986196 0.806216 6 7 0 1.561669 -1.046295 0.238714 7 7 0 -1.968559 2.726219 -0.303411 8 7 0 -3.789706 3.459430 0.799808 9 7 0 8.652792 0.785438 -1.743764 10 6 0 -1.501963 -0.187030 -0.117413 11 6 0 -0.865048 -1.549584 0.272174 12 6 0 -1.371983 0.812380 1.051553 13 6 0 -2.968244 -0.396570 -0.486172 14 6 0 -0.773333 -2.476932 -0.936287 15 6 0 0.490027 -1.368834 0.889345 16 6 0 -3.929120 -0.765134 0.447862 17 6 0 -3.408111 -0.224628 -1.795767 18 6 0 2.653992 -0.937613 1.067528 19 6 0 -5.261123 -0.958796 0.142364 20 6 0 -4.735916 -0.409061 -2.155702 21 6 0 -3.272546 2.426774 1.439558 22 6 0 2.394059 -1.187743 2.387599 23 6 0 -5.639511 -0.773203 -1.175249 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960285 3.596858 -0.258824 26 6 0 5.119909 -0.548011 1.251930 27 6 0 4.023254 -0.240622 -0.870642 28 6 0 6.329635 -0.198302 0.684502 29 6 0 5.228518 0.109804 -1.449145 30 6 0 6.390535 0.133392 -0.673012 31 6 0 7.638625 0.493321 -1.263956 32 1 0 -1.521606 -1.989187 1.023959 33 1 0 -0.327875 1.109788 1.131695 34 1 0 -1.694854 0.379530 1.993337 35 1 0 -0.095325 -2.053770 -1.672939 36 1 0 -1.753114 -2.610064 -1.391952 37 1 0 -0.396290 -3.451841 -0.632651 38 1 0 -1.016344 1.248796 -1.307210 39 1 0 -2.679270 0.054680 -2.541718 40 1 0 -5.972494 -1.239913 0.903196 41 1 0 -5.070494 -0.274813 -3.173314 42 1 0 -3.641602 1.975408 2.345262 43 1 0 3.068410 -1.165647 3.226097 44 1 0 -3.080693 4.355173 -1.014048 45 1 0 5.090463 -0.809726 2.300132 46 1 0 3.118762 -0.260743 -1.459929 47 1 0 7.229064 -0.182812 1.282640 48 1 0 5.277247 0.366233 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943245 3.364717 6.042940 2.975235 0.000000 6 N 2.557740 5.332896 8.664675 3.074769 4.847736 7 N 5.856315 4.484846 6.289340 2.842639 1.350046 8 N 7.009584 4.503279 5.883116 4.799258 2.183849 9 N 9.330413 12.811237 15.677442 9.461605 11.191185 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123270 6.343113 2.384226 3.809180 12 C 3.546230 2.881771 6.362780 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153051 6.363437 2.801215 4.992788 15 C 1.744155 4.155519 7.802876 2.979315 4.287146 16 C 5.207233 1.352726 3.580032 3.719241 3.281143 17 C 6.196129 3.606606 3.604718 2.741480 3.629339 18 C 2.534165 6.245418 9.918442 4.311114 5.653466 19 C 6.516563 2.334526 2.339633 4.849758 4.315264 20 C 7.348906 4.101441 2.349760 4.126652 4.588568 21 C 5.786600 3.390827 5.781631 4.212140 1.339416 22 C 1.711089 5.990284 10.101594 5.032803 5.785772 23 C 7.458875 3.584344 1.339436 4.976827 4.850257 24 C 3.972556 7.617686 11.062501 5.106270 6.648224 25 C 6.974718 4.991020 6.162938 4.057809 2.083522 26 C 4.695920 8.697738 12.363214 6.455190 7.737905 27 C 4.961596 8.044984 10.990554 4.849335 6.798657 28 C 6.066682 9.968520 13.455872 7.379323 8.784116 29 C 6.276375 9.402475 12.201064 6.018516 7.966102 30 C 6.750103 10.289754 13.386486 7.195546 8.890148 31 C 8.173335 11.677426 14.638257 8.422948 10.142657 32 H 2.790241 2.397233 6.054441 3.295108 4.035031 33 H 3.243333 3.870587 7.397827 2.522837 2.072604 34 H 3.182735 2.295023 6.430913 3.338766 2.055169 35 H 4.383058 4.983773 6.920716 2.503430 5.177219 36 H 4.821976 3.978232 5.432551 3.082295 5.112512 37 H 3.909367 4.680388 7.044873 3.826659 5.900493 38 H 5.133789 4.527406 6.309833 0.971590 2.521697 39 H 6.389516 4.478477 4.487106 2.327577 3.897569 40 H 6.933891 2.574146 2.602535 5.817143 4.981772 41 H 8.296692 5.180788 2.588291 4.749391 5.414554 42 H 5.646901 2.978768 5.845189 4.862385 2.124133 43 H 2.443596 6.793181 11.058122 6.062246 6.581113 44 H 7.928757 5.984966 6.573574 4.656925 3.121043 45 H 4.426280 8.665316 12.604262 6.936578 7.929337 46 H 4.887388 7.431150 10.068709 3.949957 6.183534 47 H 6.765480 10.820587 14.446828 8.406793 9.665288 48 H 7.096326 9.881643 12.314774 6.193422 8.313508 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587456 10.892857 12.978280 0.000000 10 C 3.201720 2.956235 4.401333 10.330042 0.000000 11 C 2.478584 4.453260 5.824280 10.005279 1.553703 12 C 3.566749 2.419630 3.593833 10.407240 1.543436 13 C 4.633327 3.283989 4.146960 11.748496 1.526391 14 C 2.979864 5.376047 6.881346 10.007343 2.538722 15 C 1.294515 4.923085 6.452617 8.843352 2.525519 16 C 5.501960 4.074035 4.241491 12.865147 2.558287 17 C 5.432583 3.606513 4.522711 12.103235 2.540016 18 C 1.375468 6.055668 7.805569 6.845281 4.386277 19 C 6.824033 4.961757 4.702981 14.149094 3.846347 20 C 6.767487 4.573755 4.959393 13.448198 3.829148 21 C 6.072386 2.197268 1.320271 12.451554 3.520098 22 C 2.308807 6.449269 7.896598 7.754569 4.738724 23 C 7.343764 5.146061 5.023725 14.388276 4.310674 24 C 2.447193 6.821710 8.732722 5.378979 5.498698 25 C 6.500344 1.320424 1.351861 12.040459 4.057647 26 C 3.733090 7.961535 9.779838 4.820118 6.771602 27 C 2.817654 6.710121 8.804722 4.821594 5.576581 28 C 4.863262 8.853746 10.760733 3.501611 7.872556 29 C 4.198954 7.743142 9.879582 3.502704 6.867387 30 C 5.053795 8.759783 10.810598 2.586403 7.918515 31 C 6.446536 9.909918 11.985979 1.159346 9.237305 32 H 3.318470 4.919017 5.906095 10.903082 2.133280 33 H 3.002746 2.713710 4.197052 9.435350 2.149533 34 H 3.964420 3.294983 3.911355 11.009290 2.193960 35 H 2.723060 5.313465 7.082253 9.197590 2.807670 36 H 4.011513 5.450436 6.766851 10.951533 2.749295 37 H 3.221728 6.383483 7.831531 10.053606 3.485251 38 H 3.781993 2.024131 4.125284 9.690070 1.926925 39 H 5.189270 3.557000 4.898080 11.383601 2.705870 40 H 7.565887 5.763471 5.182574 15.000248 4.704875 41 H 7.498181 5.183101 5.600954 13.838220 4.699006 42 H 6.375129 3.221530 2.147717 13.011083 3.913944 43 H 3.347980 7.278400 8.620440 7.726032 5.746744 44 H 7.231652 2.096506 2.143625 12.286177 4.891620 45 H 4.093628 8.313310 9.966648 5.620305 7.049281 46 H 2.434546 6.011681 8.165355 5.639197 4.812368 47 H 5.827070 9.776210 11.615178 3.481900 8.842568 48 H 4.825738 7.930030 10.131629 3.483991 7.206159 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481989 17 C 3.535400 3.650813 1.392152 3.571222 4.869755 18 C 3.659336 4.389898 5.858007 4.258091 2.213695 19 C 4.437494 4.369107 2.443041 4.858856 5.813935 20 C 4.709458 4.805668 2.431492 4.633047 6.124047 21 C 4.792729 2.523679 3.431079 5.994751 5.372740 22 C 3.902273 4.468622 6.135048 4.768921 2.429588 23 C 5.049088 5.067989 2.784303 5.161344 6.495272 24 C 4.917639 5.528268 6.988321 5.287379 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154757 26 C 6.146770 6.635923 8.274186 6.575662 4.716038 27 C 5.187958 5.823421 7.003798 5.292697 4.105375 28 C 7.332084 7.776319 9.373385 7.633563 5.959289 29 C 6.545843 7.093216 8.268654 6.555642 5.487094 30 C 7.507947 7.980716 9.375634 7.629162 6.285987 31 C 8.879505 9.308837 10.672513 8.926971 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715227 1.085616 2.893409 4.194195 3.008203 35 H 2.151777 4.155421 3.522555 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752024 3.734433 39 H 3.712554 3.898039 2.124242 3.552333 4.882933 40 H 5.155588 5.039704 3.415712 5.652007 6.463822 41 H 5.584103 5.719308 3.413945 5.321580 6.972911 42 H 4.942925 2.859630 3.754558 6.230478 5.511262 43 H 4.934082 5.325254 7.128367 5.814112 3.485650 44 H 6.436583 4.442722 4.782297 7.211631 7.009793 45 H 6.334676 6.778893 8.536799 6.902035 4.844268 46 H 4.531229 5.256037 6.165898 4.509335 3.695565 47 H 8.270656 8.661514 10.351786 8.615392 6.853900 48 H 7.004953 7.550315 8.521475 6.865171 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742099 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185169 6.825053 4.135122 4.807214 22 C 6.627501 7.217570 1.368473 7.980934 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881458 7.711504 1.466544 9.225499 9.080083 25 C 4.523828 4.143247 7.337624 5.119452 4.774767 26 C 9.087276 9.062017 2.503305 10.448239 10.429216 27 C 8.077984 7.488744 2.473292 9.367049 8.854536 28 C 10.277128 10.048688 3.768772 11.628325 11.426181 29 C 9.392896 8.650049 3.749521 10.663366 10.002919 30 C 10.419164 9.869256 4.258906 11.731105 11.237906 31 C 11.761240 11.082809 5.685944 13.057177 12.439404 32 H 2.761579 3.824058 4.306196 3.977801 4.789450 33 H 4.117272 4.454049 3.617664 5.440106 5.704797 34 H 2.947998 4.202090 4.637289 4.235031 5.204273 35 H 4.566877 3.786211 4.039147 5.583884 4.947041 36 H 3.394655 2.931276 5.316834 4.169764 3.784816 37 H 4.568018 4.564954 4.303042 5.521098 5.514576 38 H 3.952273 2.851353 4.887855 4.999288 4.159765 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345648 4.694976 7.053566 4.010631 5.209788 43 H 7.539524 8.249240 2.209788 8.884442 9.510189 44 H 5.392083 4.657561 8.076704 5.859167 5.171177 45 H 9.207919 9.452221 2.733506 10.575136 10.796884 46 H 7.318929 6.535607 2.657481 8.560204 7.886829 47 H 11.204509 11.073745 4.641905 12.566111 12.451270 48 H 9.732034 8.733671 4.614226 10.944494 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762309 8.797953 0.000000 24 C 7.878572 2.532867 9.734273 0.000000 25 C 2.085930 7.652774 5.207256 8.105101 0.000000 26 C 8.906056 3.021466 11.032090 1.398743 9.206076 27 C 8.104364 3.763967 9.682223 1.398494 7.991895 28 C 9.983137 4.400942 12.126403 2.417226 10.079470 29 C 9.272596 4.943520 10.907280 2.417658 8.979582 30 C 10.153703 5.204282 12.074607 2.792577 9.980229 31 C 11.406177 6.607973 13.338697 4.219634 11.089595 32 H 4.768566 4.223063 4.824134 5.677384 5.909249 33 H 3.240420 3.776886 6.089427 4.642008 3.879258 34 H 2.643291 4.396704 5.189320 5.919730 4.126104 35 H 6.313291 4.840972 5.711877 4.818383 6.491325 36 H 5.974601 5.788528 4.304079 6.340357 6.423948 37 H 6.864766 4.694049 5.912772 5.331813 7.509858 38 H 3.744705 5.587413 5.047728 5.585460 3.223572 39 H 4.672191 7.181954 3.363874 7.314766 4.223458 40 H 4.584975 8.497375 2.156068 9.953542 5.815328 41 H 5.640016 9.352901 2.136454 9.738873 5.285553 42 H 1.077141 6.814435 4.892903 8.220874 3.142381 43 H 7.503661 1.076251 9.764924 2.938961 8.436308 44 H 3.126614 8.501061 5.733566 8.715817 1.076988 45 H 9.008631 2.724177 11.278827 2.156086 9.527894 46 H 7.515223 4.023431 8.777869 2.138730 7.299215 47 H 10.822124 5.060444 13.114495 3.397066 10.976559 48 H 9.635632 5.881500 11.055420 3.397676 9.127192 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695708 4.976473 6.799523 6.207592 7.024766 34 H 6.917443 6.425241 8.151035 7.736699 8.517248 35 H 6.166103 4.570982 7.090868 5.751038 6.917363 36 H 7.647262 6.265177 8.686720 7.492939 8.623366 37 H 6.512474 5.468174 7.586730 6.707491 7.675709 38 H 6.887039 5.273187 7.747543 6.349468 7.517192 39 H 8.693802 6.914010 9.572507 7.983099 9.260649 40 H 11.119431 10.200983 12.348084 11.524665 12.538536 41 H 11.113134 9.380817 12.035429 10.449418 11.737689 42 H 9.182978 8.602490 10.339667 9.826343 10.637047 43 H 2.913324 4.307049 4.246299 5.305726 5.284607 44 H 9.819661 8.462149 10.591198 9.341062 10.375157 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341720 3.322686 0.000000 34 H 9.886190 2.565255 1.773228 0.000000 35 H 8.152848 3.051509 4.234164 4.681989 0.000000 36 H 9.892024 2.505137 4.715655 4.516774 1.771068 37 H 8.973444 2.479929 4.891426 4.823016 1.768440 38 H 8.687986 4.021712 2.538025 3.479887 3.448039 39 H 10.405963 4.269852 4.487347 4.652024 3.446319 40 H 13.891120 4.515130 6.118418 4.702042 6.468381 41 H 12.874681 5.757672 6.553066 6.206238 5.492552 42 H 11.935936 4.685962 3.633570 2.541752 6.704945 43 H 6.618128 5.157119 4.593351 5.157127 5.899028 44 H 11.396497 6.843620 4.765999 5.174036 7.100782 45 H 4.570972 6.836607 5.865847 6.895577 6.650213 46 H 4.586522 5.539876 4.524839 5.958682 3.686553 47 H 2.666467 8.938911 7.668176 8.969818 8.116810 48 H 2.667199 8.010820 6.718742 8.293263 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789100 0.000000 39 H 3.046406 4.599155 2.390658 0.000000 40 H 4.994816 6.192375 5.970175 4.938495 0.000000 41 H 4.430763 6.196505 4.715916 2.495081 4.285203 42 H 6.209646 6.989638 4.556369 5.338338 4.225032 43 H 6.830799 5.667518 6.562441 8.233634 9.334845 44 H 7.100690 8.264439 3.741265 4.581392 6.583565 45 H 7.981682 6.759175 7.385358 9.195622 11.159100 46 H 5.409169 4.819034 4.404671 5.906516 9.444261 47 H 9.681142 8.514746 8.760341 10.623427 13.249248 48 H 7.714052 7.088332 6.465682 7.962737 11.861757 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391719 7.460989 0.000000 44 H 5.482564 4.154860 9.288151 0.000000 45 H 11.553779 9.165586 2.252285 10.218990 0.000000 46 H 8.366589 8.073559 4.772864 7.742010 4.281010 47 H 13.082168 11.133663 4.696172 11.496050 2.449883 48 H 10.389580 10.275597 6.323406 9.379099 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952854732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554614165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 0.000004 0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2312 1744. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000637 -0.000003302 -0.000002021 2 9 0.000000378 -0.000003685 -0.000001089 3 9 0.000000315 -0.000000280 -0.000000848 4 8 -0.000000219 0.000001419 0.000000676 5 7 -0.000000472 -0.000001955 0.000002897 6 7 0.000000310 0.000000253 -0.000001449 7 7 -0.000001127 -0.000000408 0.000003984 8 7 -0.000001415 -0.000002588 0.000004974 9 7 -0.000000226 0.000005438 0.000000827 10 6 0.000000151 -0.000000189 -0.000000168 11 6 0.000000496 -0.000000696 -0.000001876 12 6 -0.000000322 -0.000001889 0.000001348 13 6 0.000000039 -0.000000336 -0.000000237 14 6 0.000000790 0.000000992 -0.000003402 15 6 0.000000423 -0.000001140 -0.000001833 16 6 0.000000165 -0.000002051 -0.000000671 17 6 -0.000000084 0.000001336 -0.000000094 18 6 0.000000315 -0.000000584 -0.000001239 19 6 0.000000480 -0.000002002 -0.000000867 20 6 0.000000032 0.000001386 -0.000000220 21 6 -0.000000849 -0.000003055 0.000003878 22 6 0.000000507 -0.000002575 -0.000001670 23 6 0.000000030 -0.000000310 -0.000000881 24 6 0.000000202 0.000000687 -0.000000729 25 6 -0.000001072 -0.000000447 0.000005474 26 6 0.000000244 0.000000005 -0.000000772 27 6 0.000000077 0.000002642 -0.000000542 28 6 0.000000128 0.000001230 -0.000000347 29 6 -0.000000161 0.000003830 0.000000018 30 6 -0.000000018 0.000003164 -0.000000001 31 6 -0.000000638 0.000004375 0.000000648 32 1 0.000000699 -0.000001963 -0.000002610 33 1 -0.000000390 -0.000001681 0.000001778 34 1 -0.000000094 -0.000003427 0.000000718 35 1 0.000000619 0.000002281 -0.000002745 36 1 0.000000847 0.000001357 -0.000003418 37 1 0.000001118 0.000000759 -0.000004673 38 1 -0.000000573 0.000001427 0.000001962 39 1 -0.000000168 0.000002651 0.000000346 40 1 0.000000389 -0.000003343 -0.000001345 41 1 -0.000000063 0.000002697 -0.000000050 42 1 -0.000000582 -0.000004554 0.000003073 43 1 0.000000507 -0.000003487 -0.000001607 44 1 -0.000001568 0.000000328 0.000006367 45 1 0.000000357 -0.000001444 -0.000001236 46 1 0.000000027 0.000003125 -0.000000355 47 1 0.000000052 0.000000693 -0.000000402 48 1 -0.000000290 0.000005314 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000046 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 DE= 1.23D-11 DEPred=-3.45D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00226 0.00311 0.00321 0.00617 Eigenvalues --- 0.00745 0.01008 0.01399 0.01546 0.01603 Eigenvalues --- 0.01803 0.01879 0.01963 0.02121 0.02135 Eigenvalues --- 0.02180 0.02188 0.02205 0.02227 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02287 0.02300 Eigenvalues --- 0.02312 0.02319 0.02328 0.02347 0.02501 Eigenvalues --- 0.02533 0.02575 0.03156 0.03919 0.04076 Eigenvalues --- 0.04849 0.04945 0.05276 0.05627 0.05677 Eigenvalues --- 0.05771 0.06039 0.06210 0.06554 0.06857 Eigenvalues --- 0.07764 0.08343 0.08488 0.09311 0.12619 Eigenvalues --- 0.14911 0.15324 0.15658 0.15990 0.16000 Eigenvalues --- 0.16002 0.16006 0.16010 0.16019 0.16037 Eigenvalues --- 0.16058 0.16077 0.16169 0.16907 0.17147 Eigenvalues --- 0.18455 0.19859 0.20845 0.21985 0.22309 Eigenvalues --- 0.22831 0.22935 0.23375 0.24093 0.24235 Eigenvalues --- 0.24538 0.24757 0.24949 0.25002 0.25086 Eigenvalues --- 0.25325 0.25804 0.26216 0.27383 0.27602 Eigenvalues --- 0.29204 0.29626 0.29704 0.31263 0.32468 Eigenvalues --- 0.32786 0.33173 0.33802 0.34917 0.34973 Eigenvalues --- 0.35049 0.35116 0.35401 0.35590 0.35889 Eigenvalues --- 0.35940 0.35980 0.36013 0.36026 0.36056 Eigenvalues --- 0.36160 0.36333 0.36488 0.36516 0.36660 Eigenvalues --- 0.37087 0.41802 0.42952 0.43016 0.43606 Eigenvalues --- 0.43947 0.44909 0.45731 0.46164 0.46797 Eigenvalues --- 0.47161 0.47457 0.47879 0.48166 0.48430 Eigenvalues --- 0.48881 0.49383 0.49827 0.50601 0.52967 Eigenvalues --- 0.53737 0.53907 0.56473 0.57103 0.61494 Eigenvalues --- 0.65746 0.66113 1.29021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.84509882D-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: 0.68750 0.31250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002178 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 -0.00000 0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 -0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 0.00000 2.05850 A44 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 -0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 -0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 -0.00000 0.00000 -0.00000 2.07504 A66 2.00449 0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 -0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 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-3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.312382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575603 2.602846 2 9 0 -3.555521 -0.939193 1.736266 3 9 0 -6.925958 -0.954088 -1.501475 4 8 0 -0.782204 0.310130 -1.217513 5 7 0 -2.177660 1.986195 0.806228 6 7 0 1.561673 -1.046290 0.238711 7 7 0 -1.968573 2.726222 -0.303396 8 7 0 -3.789723 3.459425 0.799823 9 7 0 8.652805 0.785403 -1.743771 10 6 0 -1.501965 -0.187023 -0.117410 11 6 0 -0.865045 -1.549577 0.272172 12 6 0 -1.371993 0.812381 1.051562 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773327 -2.476919 -0.936294 15 6 0 0.490030 -1.368825 0.889342 16 6 0 -3.929120 -0.765145 0.447857 17 6 0 -3.408110 -0.224616 -1.795767 18 6 0 2.653995 -0.937605 1.067525 19 6 0 -5.261122 -0.958810 0.142356 20 6 0 -4.735915 -0.409051 -2.155705 21 6 0 -3.272560 2.426768 1.439571 22 6 0 2.394061 -1.187729 2.387598 23 6 0 -5.639509 -0.773206 -1.175257 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960301 3.596859 -0.258807 26 6 0 5.119908 -0.547982 1.251935 27 6 0 4.023267 -0.240659 -0.870654 28 6 0 6.329636 -0.198281 0.684506 29 6 0 5.228533 0.109759 -1.449158 30 6 0 6.390544 0.133375 -0.673017 31 6 0 7.638636 0.493294 -1.263962 32 1 0 -1.521601 -1.989186 1.023954 33 1 0 -0.327886 1.109792 1.131711 34 1 0 -1.694867 0.379524 1.993342 35 1 0 -0.095317 -2.053753 -1.672943 36 1 0 -1.753106 -2.610050 -1.391962 37 1 0 -0.396282 -3.451829 -0.632662 38 1 0 -1.016351 1.248810 -1.307199 39 1 0 -2.679271 0.054703 -2.541714 40 1 0 -5.972493 -1.239936 0.903184 41 1 0 -5.070492 -0.274794 -3.173317 42 1 0 -3.641615 1.975399 2.345274 43 1 0 3.068411 -1.165632 3.226096 44 1 0 -3.080710 4.355176 -1.014029 45 1 0 5.090456 -0.809665 2.300144 46 1 0 3.118779 -0.260800 -1.459947 47 1 0 7.229060 -0.182769 1.282650 48 1 0 5.277268 0.366158 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524679 4.239918 6.278902 0.000000 5 N 4.943235 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074772 4.847747 7 N 5.856303 4.484851 6.289336 2.842636 1.350046 8 N 7.009574 4.503290 5.883115 4.799258 2.183849 9 N 9.330413 12.811249 15.677449 9.461618 11.191218 10 C 3.789585 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546221 2.881774 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153045 6.363436 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207231 1.352726 3.580032 3.719242 3.281145 17 C 6.196128 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311114 5.653474 19 C 6.516562 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588564 21 C 5.786592 3.390840 5.781631 4.212141 1.339416 22 C 1.711089 5.990286 10.101595 5.032798 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617693 11.062504 5.106274 6.648240 25 C 6.974707 4.991029 6.162936 4.057808 2.083522 26 C 4.695919 8.697740 12.363215 6.455187 7.737906 27 C 4.961598 8.044998 10.990562 4.849353 6.798698 28 C 6.066681 9.968524 13.455874 7.379324 8.784124 29 C 6.276376 9.402490 12.201072 6.018535 7.966145 30 C 6.750103 10.289764 13.386491 7.195556 8.890175 31 C 8.173335 11.677437 14.638263 8.422960 10.142687 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243318 3.870588 7.397826 2.522839 2.072603 34 H 3.182730 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983769 6.920717 2.503433 5.177222 36 H 4.821981 3.978224 5.432550 3.082294 5.112510 37 H 3.909376 4.680378 7.044871 3.826660 5.900493 38 H 5.133780 4.527408 6.309831 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897563 40 H 6.933892 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646894 2.978783 5.845193 4.862386 2.124133 43 H 2.443596 6.793183 11.058124 6.062241 6.581112 44 H 7.928745 5.984974 6.573570 4.656923 3.121043 45 H 4.426279 8.665313 12.604260 6.936569 7.929320 46 H 4.887390 7.431169 10.068720 3.949988 6.183592 47 H 6.765479 10.820588 14.446828 8.406790 9.665287 48 H 7.096327 9.881662 12.314785 6.193449 8.313566 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018102 2.251947 0.000000 9 N 7.587456 10.892894 12.978319 0.000000 10 C 3.201725 2.956233 4.401334 10.330054 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566760 2.419630 3.593833 10.407266 1.543436 13 C 4.633330 3.283986 4.146961 11.748507 1.526391 14 C 2.979859 5.376044 6.881347 10.007334 2.538722 15 C 1.294515 4.923085 6.452619 8.843353 2.525520 16 C 5.501963 4.074036 4.241498 12.865158 2.558287 17 C 5.432586 3.606505 4.522706 12.103244 2.540017 18 C 1.375469 6.055674 7.805578 6.845281 4.386280 19 C 6.824036 4.961756 4.702986 14.149103 3.846347 20 C 6.767489 4.573747 4.959388 13.448205 3.829148 21 C 6.072397 2.197268 1.320271 12.451589 3.520100 22 C 2.308807 6.449266 7.896597 7.754569 4.738723 23 C 7.343766 5.146057 5.023725 14.388284 4.310675 24 C 2.447193 6.821726 8.732739 5.378979 5.498704 25 C 6.500354 1.320424 1.351861 12.040499 4.057647 26 C 3.733091 7.961534 9.779838 4.820117 6.771602 27 C 2.817654 6.710165 8.804767 4.821593 5.576598 28 C 4.863263 8.853754 10.760741 3.501610 7.872559 29 C 4.198954 7.743190 9.879631 3.502704 6.867404 30 C 5.053796 8.759812 10.810629 2.586403 7.918526 31 C 6.446536 9.909951 11.986014 1.159346 9.237316 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002761 2.713712 4.197052 9.435382 2.149534 34 H 3.964433 3.294982 3.911355 11.009317 2.193959 35 H 2.723053 5.313465 7.082255 9.197580 2.807672 36 H 4.011508 5.450431 6.766850 10.951523 2.749293 37 H 3.221722 6.383481 7.831531 10.053591 3.485251 38 H 3.782000 2.024128 4.125283 9.690093 1.926924 39 H 5.189273 3.556989 4.898072 11.383610 2.705870 40 H 7.565889 5.763472 5.182582 15.000257 4.704876 41 H 7.498183 5.183092 5.600947 13.838226 4.699006 42 H 6.375140 3.221530 2.147717 13.011116 3.913947 43 H 3.347980 7.278397 8.620439 7.726032 5.746742 44 H 7.231661 2.096506 2.143625 12.286219 4.891619 45 H 4.093630 8.313291 9.966628 5.620305 7.049274 46 H 2.434546 6.011744 8.165417 5.639197 4.812393 47 H 5.827071 9.776208 11.615175 3.481900 8.842567 48 H 4.825738 7.930095 10.131696 3.483991 7.206181 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813935 20 C 4.709460 4.805666 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431081 5.994753 5.372743 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528284 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635925 8.274186 6.575664 4.716039 27 C 5.187958 5.823455 7.003811 5.292682 4.105376 28 C 7.332085 7.776327 9.373388 7.633562 5.959290 29 C 6.545843 7.093252 8.268668 6.555627 5.487094 30 C 7.507948 7.980739 9.375642 7.629154 6.285987 31 C 8.879506 9.308862 10.672523 8.926962 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942929 2.859630 3.754562 6.230482 5.511266 43 H 4.934082 5.325253 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334677 6.778881 8.536795 6.902044 4.844269 46 H 4.531229 5.256085 6.165917 4.509311 3.695565 47 H 8.270658 8.661515 10.351786 8.615395 6.853901 48 H 7.004954 7.550360 8.521493 6.865150 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185167 6.825063 4.135128 4.807212 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711508 1.466544 9.225503 9.080086 25 C 4.523832 4.143241 7.337631 5.119455 4.774761 26 C 9.087277 9.062016 2.503305 10.448240 10.429216 27 C 8.077996 7.488755 2.473293 9.367059 8.854545 28 C 10.277131 10.048689 3.768772 11.628328 11.426182 29 C 9.392909 8.650061 3.749522 10.663377 10.002929 30 C 10.419173 9.869263 4.258906 11.731113 11.237912 31 C 11.761249 11.082817 5.685943 13.057185 12.439411 32 H 2.761578 3.824062 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617674 5.440106 5.704797 34 H 2.947995 4.202086 4.637302 4.235027 5.204268 35 H 4.566875 3.786215 4.039142 5.583882 4.947045 36 H 3.394650 2.931278 5.316831 4.169760 3.784818 37 H 4.568012 4.564956 4.303040 5.521092 5.514578 38 H 3.952273 2.851350 4.887859 4.999287 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345658 4.694976 7.053576 4.010639 5.209789 43 H 7.539526 8.249239 2.209788 8.884444 9.510189 44 H 5.392087 4.657553 8.076710 5.859169 5.171169 45 H 9.207915 9.452216 2.733507 10.575134 10.796881 46 H 7.318946 6.535623 2.657481 8.560218 7.886842 47 H 11.204510 11.073744 4.641905 12.566111 12.451270 48 H 9.732051 8.733688 4.614226 10.944508 10.048961 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762311 8.797954 0.000000 24 C 7.878589 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207254 8.105117 0.000000 26 C 8.906057 3.021464 11.032091 1.398743 9.206074 27 C 8.104406 3.763968 9.682232 1.398494 7.991940 28 C 9.983145 4.400941 12.126405 2.417226 10.079477 29 C 9.272641 4.943521 10.907290 2.417659 8.979632 30 C 10.153731 5.204282 12.074614 2.792577 9.980259 31 C 11.406210 6.607972 13.338704 4.219634 11.089631 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776883 6.089427 4.642027 3.879259 34 H 2.643291 4.396709 5.189316 5.919748 4.126104 35 H 6.313295 4.840970 5.711878 4.818376 6.491327 36 H 5.974601 5.788529 4.304077 6.340352 6.423945 37 H 6.864767 4.694053 5.912771 5.331806 7.509857 38 H 3.744705 5.587410 5.047727 5.585470 3.223570 39 H 4.672186 7.181953 3.363874 7.314769 4.223448 40 H 4.584983 8.497378 2.156068 9.953547 5.815334 41 H 5.640012 9.352901 2.136454 9.738875 5.285544 42 H 1.077141 6.814437 4.892907 8.220891 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436304 44 H 3.126614 8.501057 5.733563 8.715832 1.076988 45 H 9.008614 2.724174 11.278824 2.156086 9.527873 46 H 7.515281 4.023433 8.777882 2.138731 7.299279 47 H 10.822123 5.060442 13.114496 3.397066 10.976555 48 H 9.635691 5.881502 11.055433 3.397677 9.127261 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695711 4.976516 6.799533 6.207636 7.024794 34 H 6.917449 6.425275 8.151047 7.736734 8.517272 35 H 6.166103 4.570964 7.090865 5.751021 6.917353 36 H 7.647263 6.265163 8.686718 7.492924 8.623358 37 H 6.512479 5.468150 7.586731 6.707468 7.675697 38 H 6.887038 5.273218 7.747547 6.349500 7.517211 39 H 8.693802 6.914021 9.572508 7.983111 9.260656 40 H 11.119433 10.200993 12.348087 11.524676 12.538543 41 H 11.113133 9.380824 12.035430 10.449426 11.737693 42 H 9.182980 8.602529 10.339676 9.826385 10.637074 43 H 2.913321 4.307050 4.246297 5.305728 5.284606 44 H 9.819658 8.462195 10.591205 9.341115 10.375189 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341750 3.322684 0.000000 34 H 9.886216 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234169 4.681991 0.000000 36 H 9.892015 2.505138 4.715655 4.516772 1.771068 37 H 8.973430 2.479927 4.891429 4.823016 1.768440 38 H 8.688007 4.021712 2.538029 3.479887 3.448042 39 H 10.405970 4.269856 4.487347 4.652020 3.446327 40 H 13.891128 4.515130 6.118418 4.702040 6.468379 41 H 12.874686 5.757677 6.553065 6.206233 5.492557 42 H 11.935966 4.685966 3.633567 2.541751 6.704950 43 H 6.618127 5.157120 4.593347 5.157132 5.899027 44 H 11.396534 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836609 5.865831 6.895572 6.650220 46 H 4.586521 5.539875 4.524900 5.958726 3.686525 47 H 2.666466 8.938912 7.668177 8.969824 8.116811 48 H 2.667199 8.010818 6.718797 8.293305 5.949841 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046411 4.599161 2.390653 0.000000 40 H 4.994810 6.192368 5.970175 4.938494 0.000000 41 H 4.430766 6.196508 4.715912 2.495081 4.285203 42 H 6.209648 6.989641 4.556369 5.338336 4.225043 43 H 6.830800 5.667522 6.562436 8.233632 9.334848 44 H 7.100686 8.264437 3.741262 4.581380 6.583570 45 H 7.981690 6.759192 7.385346 9.195617 11.159098 46 H 5.409146 4.818996 4.404719 5.906534 9.444275 47 H 9.681145 8.514753 8.760339 10.623426 13.249249 48 H 7.714032 7.088299 6.465727 7.962754 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482553 4.154861 9.288147 0.000000 45 H 11.553775 9.165570 2.252279 10.218967 0.000000 46 H 8.366600 8.073613 4.772867 7.742077 4.281010 47 H 13.082167 11.133663 4.696169 11.496045 2.449882 48 H 10.389592 10.275651 6.323408 9.379173 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946731685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548491168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2141 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3021 1880. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000642 -0.000003411 -0.000002067 2 9 0.000000355 -0.000003653 -0.000001057 3 9 0.000000205 -0.000000292 -0.000000921 4 8 -0.000000203 0.000001420 0.000000605 5 7 -0.000000791 -0.000001885 0.000003128 6 7 0.000000323 0.000000208 -0.000001388 7 7 -0.000000934 -0.000000334 0.000004105 8 7 -0.000001184 -0.000002462 0.000005213 9 7 -0.000000447 0.000005429 0.000000911 10 6 -0.000000025 -0.000000378 -0.000000008 11 6 0.000000492 -0.000000679 -0.000002000 12 6 -0.000000287 -0.000001920 0.000001324 13 6 0.000000042 -0.000000381 -0.000000220 14 6 0.000000780 0.000001051 -0.000003295 15 6 0.000000513 -0.000001070 -0.000001832 16 6 0.000000227 -0.000001975 -0.000000856 17 6 0.000000029 0.000001335 0.000000037 18 6 0.000000318 -0.000000594 -0.000001284 19 6 0.000000354 -0.000002003 -0.000001001 20 6 -0.000000028 0.000001378 -0.000000263 21 6 -0.000000712 -0.000003206 0.000003596 22 6 0.000000466 -0.000002521 -0.000001614 23 6 0.000000214 -0.000000326 -0.000000567 24 6 0.000000165 0.000000683 -0.000000855 25 6 -0.000001365 -0.000000593 0.000005267 26 6 0.000000186 -0.000000008 -0.000000832 27 6 -0.000000012 0.000002612 -0.000000343 28 6 0.000000068 0.000001195 -0.000000315 29 6 -0.000000237 0.000003848 0.000000036 30 6 -0.000000187 0.000003136 0.000000095 31 6 -0.000000003 0.000004475 0.000000391 32 1 0.000000713 -0.000001966 -0.000002591 33 1 -0.000000369 -0.000001709 0.000001714 34 1 -0.000000069 -0.000003366 0.000000716 35 1 0.000000603 0.000002307 -0.000002730 36 1 0.000000810 0.000001341 -0.000003444 37 1 0.000001135 0.000000741 -0.000004682 38 1 -0.000000512 0.000001509 0.000001918 39 1 -0.000000146 0.000002636 0.000000304 40 1 0.000000446 -0.000003324 -0.000001363 41 1 -0.000000081 0.000002693 -0.000000057 42 1 -0.000000607 -0.000004527 0.000003028 43 1 0.000000498 -0.000003469 -0.000001623 44 1 -0.000001585 0.000000369 0.000006368 45 1 0.000000350 -0.000001488 -0.000001207 46 1 -0.000000002 0.000003139 -0.000000346 47 1 0.000000109 0.000000684 -0.000000420 48 1 -0.000000258 0.000005352 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001938 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 0.000000035 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= -1.77D-11 DEPred=-9.31D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00250 0.00298 0.00390 0.00617 Eigenvalues --- 0.00740 0.01008 0.01388 0.01549 0.01602 Eigenvalues --- 0.01802 0.01882 0.01964 0.02121 0.02136 Eigenvalues --- 0.02181 0.02188 0.02205 0.02226 0.02237 Eigenvalues --- 0.02243 0.02247 0.02257 0.02288 0.02299 Eigenvalues --- 0.02313 0.02322 0.02329 0.02349 0.02500 Eigenvalues --- 0.02531 0.02574 0.03150 0.03902 0.04084 Eigenvalues --- 0.04889 0.04951 0.05261 0.05627 0.05677 Eigenvalues --- 0.05771 0.06032 0.06188 0.06512 0.06641 Eigenvalues --- 0.07752 0.08371 0.08513 0.09307 0.12631 Eigenvalues --- 0.14900 0.15360 0.15654 0.15989 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16019 0.16039 Eigenvalues --- 0.16056 0.16083 0.16169 0.16882 0.17157 Eigenvalues --- 0.18441 0.19803 0.20710 0.21992 0.22298 Eigenvalues --- 0.22833 0.22921 0.23359 0.24091 0.24210 Eigenvalues --- 0.24523 0.24762 0.24944 0.24997 0.25083 Eigenvalues --- 0.25324 0.25818 0.26230 0.27381 0.27561 Eigenvalues --- 0.29213 0.29621 0.29722 0.31109 0.32480 Eigenvalues --- 0.32724 0.33160 0.33816 0.34913 0.34973 Eigenvalues --- 0.35049 0.35115 0.35404 0.35580 0.35894 Eigenvalues --- 0.35940 0.35982 0.36016 0.36028 0.36060 Eigenvalues --- 0.36158 0.36336 0.36486 0.36516 0.36667 Eigenvalues --- 0.37198 0.41754 0.42934 0.43021 0.43581 Eigenvalues --- 0.43942 0.44960 0.45722 0.46100 0.46883 Eigenvalues --- 0.47150 0.47436 0.47823 0.48158 0.48428 Eigenvalues --- 0.48988 0.49376 0.49788 0.50631 0.52927 Eigenvalues --- 0.53718 0.53930 0.56423 0.57150 0.61380 Eigenvalues --- 0.65761 0.66120 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.24473131D-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: 0.42726 0.57274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001171 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 3.29597 0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 -0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 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0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.577595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575605 2.602849 2 9 0 -3.555520 -0.939189 1.736268 3 9 0 -6.925958 -0.954089 -1.501473 4 8 0 -0.782202 0.310126 -1.217513 5 7 0 -2.177657 1.986196 0.806223 6 7 0 1.561672 -1.046291 0.238714 7 7 0 -1.968568 2.726221 -0.303402 8 7 0 -3.789721 3.459426 0.799811 9 7 0 8.652800 0.785413 -1.743772 10 6 0 -1.501965 -0.187025 -0.117409 11 6 0 -0.865046 -1.549578 0.272176 12 6 0 -1.371992 0.812382 1.051560 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773328 -2.476924 -0.936288 15 6 0 0.490029 -1.368826 0.889346 16 6 0 -3.929120 -0.765143 0.447859 17 6 0 -3.408109 -0.224620 -1.795766 18 6 0 2.653995 -0.937607 1.067527 19 6 0 -5.261121 -0.958808 0.142357 20 6 0 -4.735914 -0.409055 -2.155704 21 6 0 -3.272559 2.426771 1.439563 22 6 0 2.394062 -1.187731 2.387600 23 6 0 -5.639508 -0.773206 -1.175255 24 6 0 3.949908 -0.572972 0.485804 25 6 0 -2.960295 3.596858 -0.258817 26 6 0 5.119911 -0.548002 1.251930 27 6 0 4.023260 -0.240637 -0.870648 28 6 0 6.329639 -0.198299 0.684501 29 6 0 5.228525 0.109783 -1.449152 30 6 0 6.390540 0.133380 -0.673017 31 6 0 7.638632 0.493302 -1.263962 32 1 0 -1.521602 -1.989185 1.023959 33 1 0 -0.327884 1.109792 1.131709 34 1 0 -1.694867 0.379528 1.993341 35 1 0 -0.095319 -2.053760 -1.672938 36 1 0 -1.753108 -2.610055 -1.391955 37 1 0 -0.396285 -3.451833 -0.632653 38 1 0 -1.016348 1.248805 -1.307201 39 1 0 -2.679269 0.054697 -2.541715 40 1 0 -5.972493 -1.239931 0.903186 41 1 0 -5.070491 -0.274801 -3.173317 42 1 0 -3.641616 1.975403 2.345265 43 1 0 3.068413 -1.165634 3.226097 44 1 0 -3.080703 4.355175 -1.014040 45 1 0 5.090463 -0.809704 2.300135 46 1 0 3.118770 -0.260764 -1.459936 47 1 0 7.229066 -0.182802 1.282640 48 1 0 5.277256 0.366200 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524681 4.239918 6.278902 0.000000 5 N 4.943240 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074770 4.847745 7 N 5.856307 4.484853 6.289338 2.842636 1.350046 8 N 7.009580 4.503289 5.883112 4.799256 2.183849 9 N 9.330413 12.811245 15.677445 9.461613 11.191209 10 C 3.789588 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153044 6.363436 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311113 5.653474 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588565 21 C 5.786597 3.390839 5.781629 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032800 5.785774 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617691 11.062503 5.106272 6.648237 25 C 6.974712 4.991030 6.162937 4.057807 2.083522 26 C 4.695920 8.697742 12.363215 6.455190 7.737914 27 C 4.961597 8.044992 10.990557 4.849343 6.798681 28 C 6.066681 9.968525 13.455874 7.379325 8.784129 29 C 6.276375 9.402484 12.201067 6.018525 7.966127 30 C 6.750103 10.289761 13.386488 7.195551 8.890168 31 C 8.173335 11.677434 14.638259 8.422955 10.142679 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243322 3.870587 7.397826 2.522839 2.072603 34 H 3.182735 2.295023 6.430908 3.338766 2.055168 35 H 4.383059 4.983768 6.920716 2.503433 5.177222 36 H 4.821979 3.978224 5.432549 3.082295 5.112510 37 H 3.909373 4.680378 7.044871 3.826660 5.900493 38 H 5.133783 4.527408 6.309832 0.971590 2.521696 39 H 6.389515 4.478477 4.487106 2.327577 3.897563 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646900 2.978780 5.845187 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062242 6.581115 44 H 7.928749 5.984975 6.573573 4.656922 3.121043 45 H 4.426279 8.665318 12.604263 6.936575 7.929338 46 H 4.887389 7.431159 10.068713 3.949970 6.183563 47 H 6.765479 10.820591 14.446829 8.406793 9.665297 48 H 7.096326 9.881653 12.314777 6.193435 8.313539 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587456 10.892881 12.978308 0.000000 10 C 3.201723 2.956233 4.401332 10.330050 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566758 2.419630 3.593833 10.407260 1.543436 13 C 4.633329 3.283988 4.146959 11.748502 1.526391 14 C 2.979860 5.376045 6.881345 10.007336 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501962 4.074038 4.241496 12.865154 2.558287 17 C 5.432585 3.606507 4.522703 12.103239 2.540017 18 C 1.375469 6.055673 7.805577 6.845280 4.386279 19 C 6.824035 4.961759 4.702984 14.149099 3.846347 20 C 6.767488 4.573750 4.959385 13.448201 3.829148 21 C 6.072395 2.197268 1.320271 12.451580 3.520098 22 C 2.308807 6.449268 7.896601 7.754569 4.738724 23 C 7.343765 5.146059 5.023722 14.388279 4.310675 24 C 2.447193 6.821721 8.732736 5.378979 5.498703 25 C 6.500351 1.320424 1.351861 12.040486 4.057646 26 C 3.733090 7.961540 9.779848 4.820118 6.771605 27 C 2.817655 6.710143 8.804747 4.821593 5.576590 28 C 4.863263 8.853756 10.760747 3.501610 7.872560 29 C 4.198954 7.743167 9.879610 3.502704 6.867396 30 C 5.053795 8.759802 10.810621 2.586403 7.918522 31 C 6.446536 9.909939 11.986004 1.159346 9.237312 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002758 2.713712 4.197052 9.435375 2.149534 34 H 3.964432 3.294982 3.911355 11.009313 2.193960 35 H 2.723054 5.313465 7.082254 9.197581 2.807672 36 H 4.011509 5.450432 6.766848 10.951525 2.749293 37 H 3.221724 6.383481 7.831530 10.053595 3.485251 38 H 3.781998 2.024128 4.125281 9.690085 1.926924 39 H 5.189272 3.556991 4.898069 11.383605 2.705870 40 H 7.565888 5.763475 5.182581 15.000254 4.704875 41 H 7.498182 5.183095 5.600944 13.838221 4.699006 42 H 6.375139 3.221530 2.147717 13.011109 3.913945 43 H 3.347980 7.278398 8.620443 7.726032 5.746744 44 H 7.231657 2.096506 2.143625 12.286203 4.891619 45 H 4.093629 8.313308 9.966650 5.620305 7.049280 46 H 2.434547 6.011710 8.165385 5.639197 4.812380 47 H 5.827070 9.776217 11.615189 3.481900 8.842570 48 H 4.825739 7.930062 10.131664 3.483991 7.206170 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813935 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468625 6.135049 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495273 24 C 4.917639 5.528281 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635932 8.274188 6.575660 4.716039 27 C 5.187958 5.823442 7.003804 5.292688 4.105375 28 C 7.332084 7.776331 9.373388 7.633559 5.959290 29 C 6.545843 7.093239 8.268661 6.555633 5.487094 30 C 7.507947 7.980734 9.375639 7.629155 6.285987 31 C 8.879505 9.308856 10.672519 8.926964 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727811 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511267 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778895 8.536800 6.902036 4.844268 46 H 4.531229 5.256063 6.165906 4.509323 3.695565 47 H 8.270657 8.661523 10.351788 8.615390 6.853900 48 H 7.004954 7.550341 8.521483 6.865160 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185164 6.825063 4.135126 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711506 1.466544 9.225502 9.080084 25 C 4.523833 4.143241 7.337630 5.119456 4.774761 26 C 9.087279 9.062017 2.503305 10.448241 10.429217 27 C 8.077990 7.488749 2.473293 9.367054 8.854540 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392902 8.650053 3.749521 10.663371 10.002923 30 C 10.419170 9.869259 4.258906 11.731110 11.237908 31 C 11.761246 11.082812 5.685943 13.057182 12.439407 32 H 2.761578 3.824062 4.306196 3.977801 4.789454 33 H 4.117272 4.454049 3.617674 5.440106 5.704797 34 H 2.947995 4.202086 4.637302 4.235027 5.204268 35 H 4.566875 3.786215 4.039142 5.583882 4.947044 36 H 3.394649 2.931278 5.316831 4.169759 3.784817 37 H 4.568012 4.564956 4.303040 5.521091 5.514577 38 H 3.952273 2.851351 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053577 4.010635 5.209784 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392088 4.657554 8.076708 5.859171 5.171170 45 H 9.207920 9.452220 2.733507 10.575138 10.796884 46 H 7.318936 6.535613 2.657481 8.560209 7.886833 47 H 11.204512 11.073745 4.641905 12.566114 12.451271 48 H 9.732042 8.733677 4.614226 10.944500 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878587 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207255 8.105112 0.000000 26 C 8.906067 3.021465 11.032092 1.398743 9.206082 27 C 8.104389 3.763967 9.682227 1.398494 7.991918 28 C 9.983151 4.400942 12.126405 2.417226 10.079481 29 C 9.272623 4.943521 10.907284 2.417659 8.979609 30 C 10.153725 5.204282 12.074610 2.792577 9.980249 31 C 11.406202 6.607972 13.338700 4.219634 11.089619 32 H 4.768568 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642024 3.879259 34 H 2.643291 4.396712 5.189315 5.919747 4.126104 35 H 6.313293 4.840969 5.711878 4.818377 6.491326 36 H 5.974599 5.788528 4.304077 6.340353 6.423945 37 H 6.864766 4.694051 5.912770 5.331808 7.509857 38 H 3.744703 5.587411 5.047727 5.585466 3.223569 39 H 4.672183 7.181954 3.363874 7.314767 4.223447 40 H 4.584981 8.497379 2.156068 9.953546 5.815335 41 H 5.640009 9.352902 2.136455 9.738873 5.285544 42 H 1.077141 6.814442 4.892902 8.220890 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501059 5.733565 8.715827 1.076988 45 H 9.008634 2.724176 11.278828 2.156086 9.527892 46 H 7.515252 4.023432 8.777874 2.138731 7.299244 47 H 10.822136 5.060443 13.114497 3.397066 10.976566 48 H 9.635664 5.881501 11.055425 3.397677 9.127227 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695718 4.976500 6.799537 6.207620 7.024788 34 H 6.917456 6.425264 8.151051 7.736723 8.517269 35 H 6.166099 4.570971 7.090862 5.751027 6.917354 36 H 7.647260 6.265168 8.686716 7.492930 8.623359 37 H 6.512473 5.468162 7.586727 6.707479 7.675701 38 H 6.887042 5.273203 7.747548 6.349485 7.517204 39 H 8.693802 6.914014 9.572507 7.983104 9.260652 40 H 11.119434 10.200988 12.348088 11.524671 12.538541 41 H 11.113133 9.380819 12.035429 10.449420 11.737689 42 H 9.182990 8.602515 10.339683 9.826370 10.637069 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819665 8.462171 10.591208 9.341089 10.375177 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341744 3.322684 0.000000 34 H 9.886211 2.565253 1.773228 0.000000 35 H 8.152839 3.051509 4.234170 4.681992 0.000000 36 H 9.892016 2.505138 4.715655 4.516772 1.771068 37 H 8.973435 2.479927 4.891428 4.823016 1.768440 38 H 8.687999 4.021712 2.538029 3.479887 3.448042 39 H 10.405966 4.269856 4.487347 4.652020 3.446326 40 H 13.891125 4.515130 6.118417 4.702039 6.468378 41 H 12.874682 5.757677 6.553065 6.206233 5.492556 42 H 11.935960 4.685965 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593350 5.157136 5.899026 44 H 11.396520 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865848 6.895585 6.650212 46 H 4.586521 5.539876 4.524873 5.958707 3.686539 47 H 2.666467 8.938911 7.668186 8.969832 8.116806 48 H 2.667199 8.010819 6.718775 8.293289 5.949851 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390654 0.000000 40 H 4.994810 6.192367 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225039 43 H 6.830800 5.667520 6.562438 8.233633 9.334850 44 H 7.100686 8.264437 3.741261 4.581381 6.583572 45 H 7.981683 6.759179 7.385356 9.195621 11.159102 46 H 5.409157 4.819017 4.404693 5.906523 9.444267 47 H 9.681140 8.514745 8.760344 10.623427 13.249252 48 H 7.714040 7.088316 6.465705 7.962744 11.861763 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391720 7.460996 0.000000 44 H 5.482554 4.154861 9.288149 0.000000 45 H 11.553778 9.165591 2.252283 10.218986 0.000000 46 H 8.366592 8.073587 4.772865 7.742039 4.281010 47 H 13.082168 11.133676 4.696171 11.496056 2.449883 48 H 10.389583 10.275628 6.323407 9.379134 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948504591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550264049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2892 1145. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000610 -0.000003412 -0.000002085 2 9 0.000000342 -0.000003673 -0.000000975 3 9 0.000000277 -0.000000288 -0.000000885 4 8 -0.000000216 0.000001415 0.000000627 5 7 -0.000000626 -0.000001839 0.000002985 6 7 0.000000319 0.000000202 -0.000001377 7 7 -0.000000997 -0.000000218 0.000003976 8 7 -0.000001151 -0.000002401 0.000005219 9 7 -0.000000372 0.000005438 0.000000878 10 6 0.000000085 -0.000000353 -0.000000088 11 6 0.000000512 -0.000000667 -0.000001989 12 6 -0.000000228 -0.000001972 0.000001353 13 6 0.000000111 -0.000000324 -0.000000318 14 6 0.000000794 0.000001035 -0.000003302 15 6 0.000000495 -0.000001075 -0.000001829 16 6 0.000000230 -0.000002002 -0.000000732 17 6 -0.000000082 0.000001345 -0.000000081 18 6 0.000000340 -0.000000590 -0.000001300 19 6 0.000000275 -0.000002030 -0.000000978 20 6 0.000000045 0.000001385 -0.000000198 21 6 -0.000000956 -0.000003136 0.000003679 22 6 0.000000471 -0.000002515 -0.000001617 23 6 0.000000140 -0.000000300 -0.000000775 24 6 0.000000204 0.000000690 -0.000000823 25 6 -0.000001277 -0.000000767 0.000005324 26 6 0.000000187 0.000000016 -0.000000852 27 6 0.000000008 0.000002604 -0.000000363 28 6 0.000000052 0.000001238 -0.000000420 29 6 -0.000000111 0.000003827 0.000000099 30 6 -0.000000083 0.000003160 0.000000036 31 6 -0.000000299 0.000004399 0.000000529 32 1 0.000000697 -0.000001968 -0.000002583 33 1 -0.000000377 -0.000001701 0.000001713 34 1 -0.000000084 -0.000003405 0.000000755 35 1 0.000000606 0.000002315 -0.000002732 36 1 0.000000808 0.000001344 -0.000003439 37 1 0.000001133 0.000000749 -0.000004683 38 1 -0.000000519 0.000001483 0.000001944 39 1 -0.000000159 0.000002634 0.000000350 40 1 0.000000428 -0.000003340 -0.000001338 41 1 -0.000000072 0.000002692 -0.000000008 42 1 -0.000000626 -0.000004568 0.000003078 43 1 0.000000505 -0.000003462 -0.000001620 44 1 -0.000001580 0.000000354 0.000006389 45 1 0.000000339 -0.000001456 -0.000001209 46 1 -0.000000012 0.000003111 -0.000000352 47 1 0.000000085 0.000000709 -0.000000420 48 1 -0.000000265 0.000005314 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000023 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 79 DE= 5.87D-11 DEPred=-7.58D-12 R=-7.74D+00 Trust test=-7.74D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00226 0.00305 0.00332 0.00606 Eigenvalues --- 0.00746 0.01006 0.01394 0.01545 0.01602 Eigenvalues --- 0.01800 0.01878 0.01964 0.02121 0.02136 Eigenvalues --- 0.02180 0.02189 0.02205 0.02227 0.02237 Eigenvalues --- 0.02242 0.02248 0.02257 0.02288 0.02301 Eigenvalues --- 0.02312 0.02318 0.02328 0.02349 0.02507 Eigenvalues --- 0.02531 0.02573 0.03156 0.03890 0.04080 Eigenvalues --- 0.04842 0.04946 0.05264 0.05625 0.05677 Eigenvalues --- 0.05771 0.06036 0.06217 0.06534 0.06737 Eigenvalues --- 0.07776 0.08334 0.08440 0.09332 0.12626 Eigenvalues --- 0.14894 0.15373 0.15662 0.15989 0.16000 Eigenvalues --- 0.16002 0.16006 0.16009 0.16019 0.16036 Eigenvalues --- 0.16042 0.16079 0.16172 0.16872 0.17151 Eigenvalues --- 0.18458 0.19913 0.20864 0.21984 0.22309 Eigenvalues --- 0.22848 0.22935 0.23372 0.24079 0.24202 Eigenvalues --- 0.24534 0.24757 0.24951 0.24996 0.25085 Eigenvalues --- 0.25287 0.25823 0.26236 0.27386 0.27622 Eigenvalues --- 0.29218 0.29645 0.29735 0.31271 0.32467 Eigenvalues --- 0.32786 0.33200 0.33878 0.34914 0.34974 Eigenvalues --- 0.35048 0.35114 0.35402 0.35585 0.35889 Eigenvalues --- 0.35939 0.35977 0.36016 0.36030 0.36054 Eigenvalues --- 0.36160 0.36332 0.36488 0.36515 0.36664 Eigenvalues --- 0.37174 0.41788 0.42943 0.43012 0.43585 Eigenvalues --- 0.43960 0.44916 0.45737 0.46204 0.46822 Eigenvalues --- 0.47164 0.47445 0.47867 0.48172 0.48435 Eigenvalues --- 0.48901 0.49375 0.49769 0.50672 0.52957 Eigenvalues --- 0.53729 0.53891 0.56492 0.57143 0.61566 Eigenvalues --- 0.65685 0.66102 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.28907256D-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= 1.29676113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 -0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00000 -0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12926 0.00000 0.00000 -0.00000 -0.00000 3.12926 D13 1.96713 -0.00000 0.00000 -0.00000 -0.00000 1.96713 D14 -2.24148 0.00000 0.00000 -0.00000 -0.00000 -2.24148 D15 -0.17317 0.00000 0.00000 -0.00000 -0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 -0.00000 0.00000 -0.00002 -0.00002 1.84893 D64 -1.28494 -0.00000 0.00000 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-0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 0.00000 -0.00004 -0.00004 -3.05223 D90 0.08930 -0.00000 0.00000 -0.00004 -0.00004 0.08926 D91 0.09314 -0.00000 0.00000 -0.00005 -0.00005 0.09310 D92 -3.04855 -0.00000 0.00000 -0.00005 -0.00005 -3.04860 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.575631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575586 2.602846 2 9 0 -3.555524 -0.939210 1.736260 3 9 0 -6.925954 -0.954091 -1.501488 4 8 0 -0.782204 0.310145 -1.217503 5 7 0 -2.177672 1.986193 0.806243 6 7 0 1.561676 -1.046287 0.238708 7 7 0 -1.968583 2.726228 -0.303376 8 7 0 -3.789742 3.459416 0.799837 9 7 0 8.652817 0.785369 -1.743780 10 6 0 -1.501967 -0.187018 -0.117405 11 6 0 -0.865042 -1.549571 0.272170 12 6 0 -1.372002 0.812380 1.051573 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773322 -2.476908 -0.936301 15 6 0 0.490032 -1.368818 0.889340 16 6 0 -3.929121 -0.765153 0.447852 17 6 0 -3.408108 -0.224603 -1.795766 18 6 0 2.653998 -0.937598 1.067523 19 6 0 -5.261121 -0.958820 0.142346 20 6 0 -4.735911 -0.409040 -2.155709 21 6 0 -3.272579 2.426757 1.439581 22 6 0 2.394062 -1.187713 2.387597 23 6 0 -5.639506 -0.773206 -1.175266 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960314 3.596860 -0.258787 26 6 0 5.119906 -0.547949 1.251939 27 6 0 4.023279 -0.240698 -0.870667 28 6 0 6.329637 -0.198257 0.684509 29 6 0 5.228547 0.109711 -1.449173 30 6 0 6.390552 0.133358 -0.673024 31 6 0 7.638646 0.493267 -1.263970 32 1 0 -1.521596 -1.989186 1.023950 33 1 0 -0.327896 1.109795 1.131727 34 1 0 -1.694878 0.379517 1.993349 35 1 0 -0.095315 -2.053735 -1.672949 36 1 0 -1.753101 -2.610040 -1.391968 37 1 0 -0.396273 -3.451817 -0.632673 38 1 0 -1.016353 1.248825 -1.307184 39 1 0 -2.679268 0.054724 -2.541710 40 1 0 -5.972493 -1.239955 0.903170 41 1 0 -5.070487 -0.274776 -3.173320 42 1 0 -3.641637 1.975380 2.345279 43 1 0 3.068412 -1.165615 3.226095 44 1 0 -3.080722 4.355182 -1.014004 45 1 0 5.090448 -0.809598 2.300157 46 1 0 3.118796 -0.260863 -1.459966 47 1 0 7.229056 -0.182720 1.282659 48 1 0 5.277287 0.366078 -2.497567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524670 4.239919 6.278901 0.000000 5 N 4.943224 3.364728 6.042936 2.975234 0.000000 6 N 2.557740 5.332904 8.664679 3.074774 4.847758 7 N 5.856290 4.484856 6.289337 2.842636 1.350046 8 N 7.009565 4.503294 5.883109 4.799255 2.183849 9 N 9.330414 12.811262 15.677453 9.461629 11.191250 10 C 3.789579 2.866874 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343115 2.384226 3.809181 12 C 3.546210 2.881776 6.362777 2.397667 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823628 14 C 3.953801 4.153041 6.363434 2.801217 4.992787 15 C 1.744155 4.155522 7.802879 2.979311 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741480 3.629331 18 C 2.534165 6.245428 9.918446 4.311113 5.653482 19 C 6.516564 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588561 21 C 5.786583 3.390842 5.781624 4.212138 1.339416 22 C 1.711089 5.990289 10.101597 5.032792 5.785768 23 C 7.458877 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617701 11.062506 5.106277 6.648255 25 C 6.974695 4.991034 6.162935 4.057806 2.083522 26 C 4.695919 8.697743 12.363214 6.455182 7.737905 27 C 4.961598 8.045013 10.990567 4.849370 6.798740 28 C 6.066681 9.968530 13.455875 7.379323 8.784130 29 C 6.276377 9.402506 12.201078 6.018552 7.966189 30 C 6.750103 10.289775 13.386494 7.195564 8.890202 31 C 8.173335 11.677450 14.638267 8.422970 10.142717 32 H 2.790244 2.397228 6.054449 3.295108 4.035031 33 H 3.243302 3.870589 7.397825 2.522840 2.072603 34 H 3.182723 2.295025 6.430906 3.338766 2.055169 35 H 4.383065 4.983765 6.920712 2.503433 5.177221 36 H 4.821984 3.978217 5.432547 3.082298 5.112509 37 H 3.909385 4.680375 7.044872 3.826660 5.900493 38 H 5.133768 4.527410 6.309832 0.971590 2.521695 39 H 6.389510 4.478478 4.487105 2.327577 3.897558 40 H 6.933895 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749391 5.414544 42 H 5.646889 2.978784 5.845183 4.862384 2.124133 43 H 2.443595 6.793187 11.058126 6.062234 6.581107 44 H 7.928732 5.984979 6.573571 4.656922 3.121043 45 H 4.426278 8.665311 12.604258 6.936556 7.929300 46 H 4.887392 7.431189 10.068729 3.950018 6.183651 47 H 6.765478 10.820591 14.446827 8.406784 9.665282 48 H 7.096328 9.881681 12.314793 6.193475 8.313624 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018113 2.251947 0.000000 9 N 7.587457 10.892925 12.978358 0.000000 10 C 3.201730 2.956233 4.401332 10.330066 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566772 2.419630 3.593833 10.407292 1.543436 13 C 4.633333 3.283987 4.146958 11.748516 1.526391 14 C 2.979855 5.376045 6.881344 10.007325 2.538722 15 C 1.294515 4.923084 6.452621 8.843353 2.525520 16 C 5.501967 4.074039 4.241497 12.865168 2.558287 17 C 5.432588 3.606504 4.522698 12.103250 2.540017 18 C 1.375469 6.055678 7.805586 6.845281 4.386282 19 C 6.824039 4.961760 4.702984 14.149111 3.846347 20 C 6.767490 4.573746 4.959379 13.448209 3.829148 21 C 6.072409 2.197268 1.320271 12.451626 3.520098 22 C 2.308807 6.449259 7.896596 7.754569 4.738720 23 C 7.343768 5.146058 5.023719 14.388289 4.310675 24 C 2.447194 6.821737 8.732756 5.378979 5.498710 25 C 6.500363 1.320424 1.351861 12.040535 4.057646 26 C 3.733092 7.961527 9.779836 4.820117 6.771601 27 C 2.817654 6.710207 8.804812 4.821593 5.576614 28 C 4.863264 8.853755 10.760748 3.501610 7.872561 29 C 4.198954 7.743235 9.879681 3.502704 6.867421 30 C 5.053796 8.759837 10.810660 2.586403 7.918536 31 C 6.446537 9.909980 11.986050 1.159346 9.237327 32 H 3.318468 4.919016 5.906097 10.903081 2.133281 33 H 3.002775 2.713711 4.197052 9.435412 2.149534 34 H 3.964446 3.294983 3.911355 11.009343 2.193959 35 H 2.723050 5.313465 7.082252 9.197573 2.807672 36 H 4.011506 5.450433 6.766846 10.951516 2.749294 37 H 3.221714 6.383481 7.831530 10.053573 3.485251 38 H 3.782004 2.024128 4.125281 9.690111 1.926925 39 H 5.189274 3.556985 4.898062 11.383614 2.705870 40 H 7.565892 5.763477 5.182583 15.000266 4.704876 41 H 7.498183 5.183089 5.600935 13.838228 4.699006 42 H 6.375153 3.221530 2.147717 13.011154 3.913945 43 H 3.347980 7.278387 8.620436 7.726033 5.746739 44 H 7.231668 2.096506 2.143625 12.286256 4.891619 45 H 4.093632 8.313265 9.966606 5.620304 7.049266 46 H 2.434545 6.011808 8.165482 5.639197 4.812419 47 H 5.827072 9.776198 11.615170 3.481900 8.842565 48 H 4.825737 7.930158 10.131764 3.483992 7.206204 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847734 4.481991 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389915 5.858012 4.258087 2.213695 19 C 4.437494 4.369107 2.443041 4.858849 5.813937 20 C 4.709462 4.805664 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431078 5.994750 5.372746 22 C 3.902273 4.468621 6.135047 4.768924 2.429588 23 C 5.049090 5.067986 2.784303 5.161342 6.495275 24 C 4.917640 5.528298 6.988330 5.287370 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635926 8.274185 6.575668 4.716040 27 C 5.187958 5.823490 7.003823 5.292666 4.105375 28 C 7.332086 7.776333 9.373389 7.633563 5.959291 29 C 6.545843 7.093287 8.268680 6.555612 5.487094 30 C 7.507948 7.980761 9.375650 7.629147 6.285988 31 C 8.879507 9.308886 10.672531 8.926954 7.694595 32 H 1.090641 2.805693 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621312 34 H 2.715229 1.085616 2.893405 4.194196 3.008213 35 H 2.151777 4.155426 3.522553 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687442 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752026 3.734430 39 H 3.712559 3.898034 2.124242 3.552342 4.882934 40 H 5.155587 5.039705 3.415712 5.651999 6.463825 41 H 5.584108 5.719302 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754557 6.230478 5.511271 43 H 4.934081 5.325250 7.128365 5.814116 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334680 6.778867 8.536789 6.902056 4.844271 46 H 4.531228 5.256134 6.165935 4.509286 3.695565 47 H 8.270659 8.661514 10.351784 8.615400 6.853901 48 H 7.004953 7.550406 8.521510 6.865128 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614468 6.742100 0.000000 19 C 1.380241 2.780110 7.969035 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185159 6.825073 4.135125 4.807203 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881469 7.711509 1.466544 9.225507 9.080087 25 C 4.523835 4.143236 7.337636 5.119457 4.774756 26 C 9.087278 9.062014 2.503306 10.448241 10.429214 27 C 8.078008 7.488764 2.473293 9.367069 8.854552 28 C 10.277134 10.048688 3.768772 11.628330 11.426181 29 C 9.392921 8.650069 3.749522 10.663387 10.002935 30 C 10.419181 9.869267 4.258907 11.731120 11.237915 31 C 11.761259 11.082822 5.685944 13.057193 12.439415 32 H 2.761580 3.824066 4.306196 3.977805 4.789459 33 H 4.117273 4.454048 3.617683 5.440106 5.704796 34 H 2.947995 4.202084 4.637313 4.235027 5.204266 35 H 4.566871 3.786213 4.039142 5.583877 4.947041 36 H 3.394644 2.931281 5.316830 4.169754 3.784819 37 H 4.568010 4.564959 4.303036 5.521090 5.514580 38 H 3.952275 2.851350 4.887857 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694967 7.053589 4.010633 5.209778 43 H 7.539527 8.249237 2.209788 8.884447 9.510188 44 H 5.392090 4.657550 8.076713 5.859173 5.171166 45 H 9.207912 9.452210 2.733507 10.575132 10.796876 46 H 7.318963 6.535637 2.657482 8.560231 7.886852 47 H 11.204510 11.073740 4.641905 12.566112 12.451266 48 H 9.732067 8.733701 4.614226 10.944521 10.048971 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878607 2.532867 9.734279 0.000000 25 C 2.085930 7.652766 5.207253 8.105130 0.000000 26 C 8.906059 3.021464 11.032090 1.398743 9.206068 27 C 8.104449 3.763969 9.682239 1.398494 7.991984 28 C 9.983154 4.400941 12.126405 2.417226 10.079479 29 C 9.272688 4.943522 10.907297 2.417659 8.979681 30 C 10.153761 5.204283 12.074618 2.792578 9.980287 31 C 11.406244 6.607973 13.338709 4.219634 11.089664 32 H 4.768569 4.223064 4.824141 5.677383 5.909250 33 H 3.240419 3.776878 6.089426 4.642044 3.879258 34 H 2.643291 4.396712 5.189314 5.919764 4.126104 35 H 6.313292 4.840973 5.711873 4.818374 6.491325 36 H 5.974597 5.788530 4.304075 6.340349 6.423945 37 H 6.864766 4.694056 5.912771 5.331797 7.509856 38 H 3.744703 5.587401 5.047728 5.585474 3.223568 39 H 4.672177 7.181949 3.363874 7.314769 4.223441 40 H 4.584982 8.497382 2.156068 9.953553 5.815337 41 H 5.640002 9.352900 2.136454 9.738875 5.285537 42 H 1.077141 6.814441 4.892898 8.220911 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436297 44 H 3.126614 8.501049 5.733563 8.715844 1.076988 45 H 9.008596 2.724173 11.278821 2.156087 9.527846 46 H 7.515341 4.023435 8.777893 2.138731 7.299345 47 H 10.822122 5.060441 13.114494 3.397067 10.976545 48 H 9.635753 5.881503 11.055443 3.397677 9.127330 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695710 4.976559 6.799540 6.207679 7.024820 34 H 6.917454 6.425307 8.151057 7.736767 8.517295 35 H 6.166108 4.570949 7.090868 5.751007 6.917347 36 H 7.647267 6.265150 8.686720 7.492912 8.623352 37 H 6.512484 5.468122 7.586730 6.707439 7.675682 38 H 6.887029 5.273245 7.747544 6.349528 7.517224 39 H 8.693797 6.914029 9.572505 7.983119 9.260659 40 H 11.119435 10.201003 12.348091 11.524687 12.538551 41 H 11.113130 9.380829 12.035427 10.449431 11.737694 42 H 9.182985 8.602572 10.339688 9.826431 10.637105 43 H 2.913320 4.307052 4.246296 5.305730 5.284607 44 H 9.819649 8.462239 10.591204 9.341164 10.375216 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341779 3.322682 0.000000 34 H 9.886240 2.565252 1.773228 0.000000 35 H 8.152831 3.051509 4.234173 4.681993 0.000000 36 H 9.892008 2.505137 4.715657 4.516770 1.771068 37 H 8.973414 2.479928 4.891430 4.823017 1.768440 38 H 8.688023 4.021712 2.538028 3.479886 3.448042 39 H 10.405974 4.269860 4.487345 4.652018 3.446326 40 H 13.891137 4.515132 6.118418 4.702039 6.468373 41 H 12.874687 5.757682 6.553063 6.206231 5.492553 42 H 11.936001 4.685965 3.633569 2.541752 6.704947 43 H 6.618128 5.157120 4.593340 5.157134 5.899030 44 H 11.396567 6.843621 4.766000 5.174036 7.100781 45 H 4.570971 6.836612 5.865813 6.895563 6.650232 46 H 4.586521 5.539872 4.524961 5.958769 3.686497 47 H 2.666467 8.938913 7.668175 8.969827 8.116818 48 H 2.667200 8.010815 6.718852 8.293346 5.949819 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789102 0.000000 39 H 3.046418 4.599165 2.390652 0.000000 40 H 4.994803 6.192365 5.970177 4.938494 0.000000 41 H 4.430770 6.196511 4.715912 2.495081 4.285203 42 H 6.209642 6.989639 4.556367 5.338327 4.225039 43 H 6.830802 5.667526 6.562426 8.233628 9.334852 44 H 7.100687 8.264437 3.741261 4.581374 6.583575 45 H 7.981701 6.759210 7.385325 9.195609 11.159098 46 H 5.409126 4.818953 4.404765 5.906548 9.444288 47 H 9.681150 8.514760 8.760329 10.623420 13.249251 48 H 7.714013 7.088260 6.465768 7.962767 11.861784 41 42 43 44 45 41 H 0.000000 42 H 6.128601 0.000000 43 H 10.391717 7.460994 0.000000 44 H 5.482547 4.154861 9.288137 0.000000 45 H 11.553770 9.165558 2.252275 10.218936 0.000000 46 H 8.366608 8.073669 4.772870 7.742143 4.281011 47 H 13.082163 11.133666 4.696167 11.496032 2.449882 48 H 10.389599 10.275710 6.323410 9.379245 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942603140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544362605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2498 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000658 -0.000003404 -0.000002135 2 9 0.000000343 -0.000003648 -0.000001205 3 9 0.000000149 -0.000000304 -0.000000933 4 8 -0.000000136 0.000001446 0.000000597 5 7 -0.000000795 -0.000001937 0.000002981 6 7 0.000000368 0.000000227 -0.000001471 7 7 -0.000000941 -0.000000498 0.000004436 8 7 -0.000001275 -0.000002305 0.000005126 9 7 -0.000000331 0.000005446 0.000000848 10 6 -0.000000101 -0.000000348 -0.000000003 11 6 0.000000469 -0.000000648 -0.000002016 12 6 -0.000000397 -0.000001712 0.000001349 13 6 -0.000000102 -0.000000442 -0.000000162 14 6 0.000000762 0.000001007 -0.000003294 15 6 0.000000420 -0.000001119 -0.000001711 16 6 0.000000295 -0.000001965 -0.000000862 17 6 0.000000140 0.000001302 0.000000168 18 6 0.000000305 -0.000000619 -0.000001155 19 6 0.000000518 -0.000001989 -0.000000912 20 6 -0.000000035 0.000001384 -0.000000325 21 6 -0.000000371 -0.000003333 0.000003602 22 6 0.000000491 -0.000002518 -0.000001636 23 6 0.000000167 -0.000000334 -0.000000564 24 6 0.000000161 0.000000677 -0.000000851 25 6 -0.000001459 -0.000000542 0.000005206 26 6 0.000000306 0.000000003 -0.000000822 27 6 0.000000045 0.000002661 -0.000000456 28 6 0.000000115 0.000001246 -0.000000562 29 6 -0.000000040 0.000003869 0.000000160 30 6 -0.000000042 0.000003151 0.000000064 31 6 -0.000000498 0.000004368 0.000000640 32 1 0.000000682 -0.000001951 -0.000002586 33 1 -0.000000399 -0.000001728 0.000001723 34 1 -0.000000031 -0.000003367 0.000000658 35 1 0.000000619 0.000002324 -0.000002745 36 1 0.000000822 0.000001350 -0.000003437 37 1 0.000001137 0.000000740 -0.000004681 38 1 -0.000000513 0.000001468 0.000001902 39 1 -0.000000160 0.000002636 0.000000297 40 1 0.000000424 -0.000003323 -0.000001375 41 1 -0.000000098 0.000002695 -0.000000090 42 1 -0.000000635 -0.000004531 0.000003036 43 1 0.000000499 -0.000003464 -0.000001653 44 1 -0.000001589 0.000000376 0.000006356 45 1 0.000000323 -0.000001512 -0.000001194 46 1 -0.000000022 0.000003149 -0.000000340 47 1 0.000000041 0.000000667 -0.000000439 48 1 -0.000000288 0.000005347 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000070 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= -7.28D-12 DEPred=-6.58D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00253 0.00295 0.00410 0.00616 Eigenvalues --- 0.00741 0.01007 0.01384 0.01556 0.01603 Eigenvalues --- 0.01800 0.01882 0.01964 0.02121 0.02136 Eigenvalues --- 0.02181 0.02188 0.02204 0.02226 0.02237 Eigenvalues --- 0.02242 0.02247 0.02257 0.02288 0.02302 Eigenvalues --- 0.02314 0.02324 0.02329 0.02347 0.02502 Eigenvalues --- 0.02530 0.02574 0.03147 0.03903 0.04087 Eigenvalues --- 0.04885 0.04952 0.05256 0.05626 0.05677 Eigenvalues --- 0.05772 0.06035 0.06179 0.06445 0.06609 Eigenvalues --- 0.07764 0.08387 0.08504 0.09292 0.12575 Eigenvalues --- 0.14883 0.15291 0.15653 0.15987 0.15998 Eigenvalues --- 0.16001 0.16005 0.16011 0.16019 0.16036 Eigenvalues --- 0.16050 0.16074 0.16172 0.16858 0.17165 Eigenvalues --- 0.18469 0.19768 0.20823 0.21992 0.22282 Eigenvalues --- 0.22831 0.22908 0.23337 0.24080 0.24187 Eigenvalues --- 0.24518 0.24760 0.24943 0.24993 0.25082 Eigenvalues --- 0.25297 0.25821 0.26232 0.27375 0.27568 Eigenvalues --- 0.29120 0.29587 0.29707 0.31035 0.32484 Eigenvalues --- 0.32684 0.33147 0.33756 0.34913 0.34973 Eigenvalues --- 0.35041 0.35116 0.35407 0.35605 0.35883 Eigenvalues --- 0.35940 0.35981 0.36008 0.36031 0.36060 Eigenvalues --- 0.36155 0.36337 0.36486 0.36518 0.36661 Eigenvalues --- 0.37171 0.41808 0.42954 0.43100 0.43605 Eigenvalues --- 0.43908 0.44862 0.45732 0.46111 0.46600 Eigenvalues --- 0.47127 0.47420 0.47771 0.48155 0.48429 Eigenvalues --- 0.49020 0.49371 0.49832 0.50615 0.52924 Eigenvalues --- 0.53733 0.54003 0.56412 0.57127 0.61262 Eigenvalues --- 0.65754 0.66117 1.29043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.40966770D-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: 0.24954 0.75046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002736 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 0.00000 -0.00000 1.89721 A11 1.92986 0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 0.00000 2.11787 A38 2.17865 0.00000 -0.00000 0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A40 2.04799 -0.00000 0.00000 -0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 0.00000 2.15997 A42 2.12913 -0.00000 -0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 -0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 0.00000 1.92661 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0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.594668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575605 2.602847 2 9 0 -3.555521 -0.939190 1.736267 3 9 0 -6.925959 -0.954088 -1.501474 4 8 0 -0.782203 0.310128 -1.217514 5 7 0 -2.177658 1.986195 0.806226 6 7 0 1.561672 -1.046291 0.238712 7 7 0 -1.968571 2.726221 -0.303398 8 7 0 -3.789721 3.459425 0.799819 9 7 0 8.652803 0.785408 -1.743771 10 6 0 -1.501965 -0.187024 -0.117410 11 6 0 -0.865046 -1.549577 0.272173 12 6 0 -1.371992 0.812381 1.051561 13 6 0 -2.968245 -0.396568 -0.486172 14 6 0 -0.773327 -2.476921 -0.936292 15 6 0 0.490030 -1.368826 0.889344 16 6 0 -3.929121 -0.765143 0.447858 17 6 0 -3.408110 -0.224618 -1.795766 18 6 0 2.653995 -0.937606 1.067526 19 6 0 -5.261122 -0.958808 0.142356 20 6 0 -4.735915 -0.409053 -2.155705 21 6 0 -3.272559 2.426769 1.439568 22 6 0 2.394061 -1.187730 2.387598 23 6 0 -5.639509 -0.773205 -1.175256 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960298 3.596858 -0.258811 26 6 0 5.119908 -0.547989 1.251933 27 6 0 4.023264 -0.240651 -0.870651 28 6 0 6.329637 -0.198287 0.684504 29 6 0 5.228530 0.109768 -1.449156 30 6 0 6.390542 0.133377 -0.673017 31 6 0 7.638634 0.493297 -1.263962 32 1 0 -1.521602 -1.989186 1.023955 33 1 0 -0.327885 1.109792 1.131710 34 1 0 -1.694866 0.379525 1.993341 35 1 0 -0.095318 -2.053756 -1.672941 36 1 0 -1.753107 -2.610052 -1.391960 37 1 0 -0.396283 -3.451831 -0.632659 38 1 0 -1.016349 1.248807 -1.307200 39 1 0 -2.679270 0.054700 -2.541715 40 1 0 -5.972494 -1.239933 0.903185 41 1 0 -5.070492 -0.274797 -3.173317 42 1 0 -3.641615 1.975400 2.345270 43 1 0 3.068412 -1.165634 3.226096 44 1 0 -3.080707 4.355176 -1.014033 45 1 0 5.090458 -0.809679 2.300141 46 1 0 3.118775 -0.260787 -1.459943 47 1 0 7.229062 -0.182780 1.282646 48 1 0 5.277263 0.366174 -2.497541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524681 4.239918 6.278901 0.000000 5 N 4.943237 3.364723 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847746 7 N 5.856305 4.484851 6.289336 2.842636 1.350046 8 N 7.009576 4.503288 5.883114 4.799257 2.183849 9 N 9.330413 12.811248 15.677447 9.461616 11.191213 10 C 3.789587 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546223 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153046 6.363437 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979314 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281145 17 C 6.196128 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311114 5.653473 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588565 21 C 5.786594 3.390837 5.781630 4.212140 1.339416 22 C 1.711089 5.990286 10.101596 5.032799 5.785772 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617692 11.062504 5.106274 6.648238 25 C 6.974709 4.991028 6.162936 4.057808 2.083522 26 C 4.695920 8.697741 12.363215 6.455188 7.737908 27 C 4.961597 8.044996 10.990560 4.849349 6.798691 28 C 6.066681 9.968525 13.455874 7.379324 8.784125 29 C 6.276375 9.402488 12.201070 6.018531 7.966137 30 C 6.750103 10.289763 13.386490 7.195554 8.890172 31 C 8.173335 11.677436 14.638262 8.422958 10.142683 32 H 2.790243 2.397229 6.054444 3.295108 4.035031 33 H 3.243320 3.870588 7.397826 2.522839 2.072603 34 H 3.182732 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983770 6.920717 2.503432 5.177221 36 H 4.821980 3.978226 5.432550 3.082294 5.112510 37 H 3.909375 4.680380 7.044872 3.826660 5.900493 38 H 5.133782 4.527408 6.309831 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897563 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749391 5.414549 42 H 5.646896 2.978780 5.845190 4.862385 2.124133 43 H 2.443596 6.793184 11.058124 6.062242 6.581113 44 H 7.928747 5.984973 6.573571 4.656923 3.121043 45 H 4.426279 8.665315 12.604261 6.936571 7.929326 46 H 4.887390 7.431165 10.068717 3.949981 6.183580 47 H 6.765479 10.820590 14.446828 8.406791 9.665289 48 H 7.096327 9.881659 12.314782 6.193444 8.313555 6 7 8 9 10 6 N 0.000000 7 N 5.195031 0.000000 8 N 7.018100 2.251947 0.000000 9 N 7.587456 10.892888 12.978314 0.000000 10 C 3.201724 2.956233 4.401333 10.330052 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566759 2.419630 3.593833 10.407263 1.543436 13 C 4.633330 3.283986 4.146961 11.748505 1.526391 14 C 2.979859 5.376045 6.881346 10.007334 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501963 4.074036 4.241496 12.865156 2.558287 17 C 5.432586 3.606506 4.522706 12.103242 2.540017 18 C 1.375469 6.055673 7.805577 6.845280 4.386279 19 C 6.824035 4.961757 4.702984 14.149101 3.846347 20 C 6.767489 4.573748 4.959388 13.448203 3.829148 21 C 6.072396 2.197268 1.320271 12.451585 3.520099 22 C 2.308807 6.449267 7.896598 7.754569 4.738723 23 C 7.343765 5.146058 5.023724 14.388282 4.310675 24 C 2.447193 6.821723 8.732737 5.378979 5.498703 25 C 6.500352 1.320424 1.351861 12.040493 4.057647 26 C 3.733091 7.961536 9.779840 4.820117 6.771603 27 C 2.817654 6.710156 8.804759 4.821593 5.576594 28 C 4.863263 8.853754 10.760742 3.501610 7.872559 29 C 4.198954 7.743181 9.879623 3.502704 6.867401 30 C 5.053796 8.759808 10.810625 2.586403 7.918524 31 C 6.446536 9.909946 11.986009 1.159346 9.237314 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002759 2.713712 4.197052 9.435378 2.149534 34 H 3.964432 3.294982 3.911355 11.009314 2.193959 35 H 2.723054 5.313465 7.082255 9.197580 2.807672 36 H 4.011509 5.450432 6.766849 10.951524 2.749293 37 H 3.221723 6.383481 7.831531 10.053592 3.485251 38 H 3.781999 2.024129 4.125283 9.690089 1.926924 39 H 5.189272 3.556991 4.898072 11.383608 2.705870 40 H 7.565889 5.763473 5.182581 15.000256 4.704876 41 H 7.498182 5.183093 5.600946 13.838224 4.699006 42 H 6.375139 3.221530 2.147717 13.011112 3.913946 43 H 3.347980 7.278397 8.620440 7.726032 5.746743 44 H 7.231659 2.096506 2.143625 12.286212 4.891619 45 H 4.093630 8.313297 9.966635 5.620305 7.049276 46 H 2.434546 6.011731 8.165405 5.639197 4.812388 47 H 5.827071 9.776210 11.615179 3.481900 8.842568 48 H 4.825738 7.930082 10.131683 3.483991 7.206177 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389906 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372742 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528282 6.988325 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635927 8.274186 6.575663 4.716039 27 C 5.187958 5.823449 7.003808 5.292684 4.105375 28 C 7.332084 7.776327 9.373388 7.633561 5.959290 29 C 6.545843 7.093246 8.268665 6.555629 5.487094 30 C 7.507947 7.980736 9.375641 7.629154 6.285987 31 C 8.879506 9.308858 10.672521 8.926963 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734433 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754560 6.230480 5.511266 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778886 8.536796 6.902042 4.844269 46 H 4.531229 5.256076 6.165913 4.509315 3.695565 47 H 8.270657 8.661517 10.351787 8.615394 6.853900 48 H 7.004953 7.550352 8.521489 6.865153 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185166 6.825062 4.135126 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711507 1.466544 9.225502 9.080085 25 C 4.523832 4.143241 7.337630 5.119455 4.774761 26 C 9.087278 9.062017 2.503305 10.448240 10.429216 27 C 8.077994 7.488753 2.473293 9.367057 8.854543 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392906 8.650058 3.749522 10.663374 10.002926 30 C 10.419172 9.869261 4.258906 11.731111 11.237911 31 C 11.761248 11.082815 5.685943 13.057184 12.439409 32 H 2.761579 3.824061 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617673 5.440106 5.704797 34 H 2.947996 4.202086 4.637301 4.235028 5.204269 35 H 4.566876 3.786215 4.039143 5.583883 4.947044 36 H 3.394651 2.931278 5.316831 4.169760 3.784818 37 H 4.568013 4.564956 4.303040 5.521093 5.514578 38 H 3.952273 2.851350 4.887858 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694975 7.053576 4.010637 5.209787 43 H 7.539526 8.249239 2.209788 8.884445 9.510190 44 H 5.392086 4.657554 8.076709 5.859169 5.171170 45 H 9.207917 9.452218 2.733507 10.575135 10.796882 46 H 7.318942 6.535619 2.657481 8.560214 7.886838 47 H 11.204511 11.073744 4.641905 12.566112 12.451270 48 H 9.732048 8.733683 4.614226 10.944505 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878587 2.532867 9.734276 0.000000 25 C 2.085930 7.652773 5.207254 8.105114 0.000000 26 C 8.906060 3.021465 11.032091 1.398743 9.206076 27 C 8.104399 3.763968 9.682230 1.398494 7.991931 28 C 9.983146 4.400942 12.126405 2.417226 10.079478 29 C 9.272633 4.943521 10.907288 2.417659 8.979623 30 C 10.153728 5.204282 12.074612 2.792577 9.980255 31 C 11.406206 6.607972 13.338702 4.219634 11.089625 32 H 4.768568 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776884 6.089427 4.642025 3.879259 34 H 2.643291 4.396709 5.189316 5.919746 4.126104 35 H 6.313294 4.840970 5.711878 4.818376 6.491327 36 H 5.974600 5.788528 4.304078 6.340353 6.423945 37 H 6.864767 4.694052 5.912771 5.331807 7.509857 38 H 3.744705 5.587410 5.047727 5.585468 3.223570 39 H 4.672185 7.181953 3.363874 7.314768 4.223448 40 H 4.584981 8.497378 2.156068 9.953547 5.815333 41 H 5.640011 9.352902 2.136454 9.738874 5.285544 42 H 1.077141 6.814438 4.892905 8.220890 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436305 44 H 3.126614 8.501058 5.733563 8.715830 1.076988 45 H 9.008620 2.724175 11.278826 2.156086 9.527879 46 H 7.515270 4.023433 8.777879 2.138731 7.299266 47 H 10.822126 5.060443 13.114496 3.397066 10.976558 48 H 9.635680 5.881501 11.055430 3.397676 9.127248 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695712 4.976509 6.799534 6.207629 7.024790 34 H 6.917450 6.425269 8.151047 7.736728 8.517270 35 H 6.166102 4.570967 7.090864 5.751023 6.917353 36 H 7.647262 6.265165 8.686717 7.492926 8.623358 37 H 6.512477 5.468155 7.586730 6.707472 7.675698 38 H 6.887039 5.273212 7.747547 6.349494 7.517208 39 H 8.693802 6.914018 9.572507 7.983108 9.260654 40 H 11.119433 10.200992 12.348087 11.524674 12.538542 41 H 11.113133 9.380822 12.035430 10.449424 11.737691 42 H 9.182982 8.602523 10.339677 9.826378 10.637071 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819660 8.462186 10.591205 9.341104 10.375184 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341746 3.322685 0.000000 34 H 9.886212 2.565253 1.773227 0.000000 35 H 8.152838 3.051509 4.234169 4.681991 0.000000 36 H 9.892015 2.505138 4.715655 4.516772 1.771068 37 H 8.973432 2.479927 4.891428 4.823016 1.768440 38 H 8.688004 4.021712 2.538029 3.479887 3.448042 39 H 10.405968 4.269856 4.487346 4.652020 3.446326 40 H 13.891127 4.515131 6.118418 4.702040 6.468379 41 H 12.874684 5.757677 6.553065 6.206234 5.492556 42 H 11.935963 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593348 5.157133 5.899027 44 H 11.396528 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836609 5.865837 6.895575 6.650217 46 H 4.586521 5.539875 4.524888 5.958718 3.686530 47 H 2.666466 8.938911 7.668179 8.969826 8.116809 48 H 2.667199 8.010818 6.718788 8.293297 5.949844 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046410 4.599161 2.390654 0.000000 40 H 4.994811 6.192369 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209647 6.989640 4.556369 5.338335 4.225040 43 H 6.830800 5.667521 6.562437 8.233632 9.334849 44 H 7.100686 8.264437 3.741262 4.581382 6.583569 45 H 7.981688 6.759187 7.385349 9.195618 11.159100 46 H 5.409150 4.819004 4.404709 5.906530 9.444272 47 H 9.681143 8.514751 8.760340 10.623426 13.249250 48 H 7.714035 7.088305 6.465718 7.962750 11.861768 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482554 4.154861 9.288148 0.000000 45 H 11.553776 9.165577 2.252281 10.218973 0.000000 46 H 8.366597 8.073602 4.772866 7.742062 4.281010 47 H 13.082167 11.133666 4.696170 11.496048 2.449882 48 H 10.389588 10.275641 6.323407 9.379158 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947718284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549477753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2331 2223. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000605 -0.000003386 -0.000002091 2 9 0.000000397 -0.000003686 -0.000000955 3 9 0.000000276 -0.000000289 -0.000000886 4 8 -0.000000191 0.000001422 0.000000617 5 7 -0.000000711 -0.000001897 0.000003024 6 7 0.000000269 0.000000174 -0.000001381 7 7 -0.000000980 -0.000000136 0.000003930 8 7 -0.000001216 -0.000002544 0.000005177 9 7 -0.000000367 0.000005431 0.000000871 10 6 0.000000081 -0.000000359 -0.000000082 11 6 0.000000531 -0.000000698 -0.000001991 12 6 -0.000000229 -0.000002051 0.000001337 13 6 0.000000144 -0.000000317 -0.000000307 14 6 0.000000786 0.000001057 -0.000003300 15 6 0.000000523 -0.000001055 -0.000001829 16 6 0.000000215 -0.000001993 -0.000000761 17 6 -0.000000105 0.000001338 -0.000000110 18 6 0.000000315 -0.000000564 -0.000001338 19 6 0.000000240 -0.000002033 -0.000001004 20 6 0.000000032 0.000001380 -0.000000189 21 6 -0.000000933 -0.000003048 0.000003773 22 6 0.000000465 -0.000002541 -0.000001571 23 6 0.000000173 -0.000000296 -0.000000761 24 6 0.000000220 0.000000688 -0.000000827 25 6 -0.000001199 -0.000000692 0.000005320 26 6 0.000000223 0.000000021 -0.000000818 27 6 0.000000019 0.000002612 -0.000000405 28 6 0.000000060 0.000001245 -0.000000441 29 6 -0.000000084 0.000003827 0.000000100 30 6 -0.000000069 0.000003167 0.000000012 31 6 -0.000000365 0.000004390 0.000000565 32 1 0.000000681 -0.000001967 -0.000002574 33 1 -0.000000367 -0.000001691 0.000001714 34 1 -0.000000100 -0.000003386 0.000000768 35 1 0.000000595 0.000002303 -0.000002725 36 1 0.000000807 0.000001341 -0.000003446 37 1 0.000001127 0.000000755 -0.000004682 38 1 -0.000000534 0.000001482 0.000001953 39 1 -0.000000166 0.000002637 0.000000351 40 1 0.000000437 -0.000003340 -0.000001334 41 1 -0.000000067 0.000002695 -0.000000009 42 1 -0.000000604 -0.000004552 0.000003050 43 1 0.000000522 -0.000003467 -0.000001604 44 1 -0.000001587 0.000000350 0.000006383 45 1 0.000000337 -0.000001454 -0.000001203 46 1 -0.000000005 0.000003112 -0.000000353 47 1 0.000000075 0.000000708 -0.000000406 48 1 -0.000000277 0.000005308 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001937 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 0.000000028 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= -2.73D-11 DEPred=-2.59D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00129 0.00217 0.00311 0.00333 0.00610 Eigenvalues --- 0.00747 0.01008 0.01400 0.01545 0.01603 Eigenvalues --- 0.01801 0.01877 0.01963 0.02121 0.02135 Eigenvalues --- 0.02180 0.02189 0.02205 0.02227 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02287 0.02303 Eigenvalues --- 0.02312 0.02318 0.02329 0.02350 0.02509 Eigenvalues --- 0.02530 0.02573 0.03162 0.03900 0.04091 Eigenvalues --- 0.04829 0.04946 0.05260 0.05625 0.05677 Eigenvalues --- 0.05772 0.06043 0.06224 0.06556 0.06781 Eigenvalues --- 0.07783 0.08326 0.08459 0.09332 0.12636 Eigenvalues --- 0.14887 0.15370 0.15665 0.15989 0.16000 Eigenvalues --- 0.16002 0.16005 0.16010 0.16019 0.16034 Eigenvalues --- 0.16052 0.16076 0.16174 0.16883 0.17157 Eigenvalues --- 0.18478 0.19914 0.21116 0.21986 0.22314 Eigenvalues --- 0.22857 0.22947 0.23386 0.24090 0.24247 Eigenvalues --- 0.24546 0.24757 0.24957 0.24996 0.25085 Eigenvalues --- 0.25284 0.25828 0.26228 0.27380 0.27646 Eigenvalues --- 0.29209 0.29650 0.29728 0.31293 0.32474 Eigenvalues --- 0.32773 0.33205 0.33854 0.34908 0.34974 Eigenvalues --- 0.35044 0.35113 0.35405 0.35604 0.35885 Eigenvalues --- 0.35940 0.35979 0.36013 0.36034 0.36053 Eigenvalues --- 0.36159 0.36332 0.36489 0.36515 0.36665 Eigenvalues --- 0.37112 0.41841 0.42959 0.43071 0.43568 Eigenvalues --- 0.43949 0.44917 0.45727 0.46229 0.46798 Eigenvalues --- 0.47158 0.47445 0.47882 0.48200 0.48444 Eigenvalues --- 0.48914 0.49406 0.49763 0.50666 0.52971 Eigenvalues --- 0.53736 0.53890 0.56557 0.57172 0.61610 Eigenvalues --- 0.65696 0.66121 1.29018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.38925259D-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: 0.69784 0.30216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.282449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575596 2.602847 2 9 0 -3.555522 -0.939198 1.736264 3 9 0 -6.925956 -0.954091 -1.501480 4 8 0 -0.782203 0.310135 -1.217509 5 7 0 -2.177664 1.986195 0.806232 6 7 0 1.561674 -1.046289 0.238711 7 7 0 -1.968575 2.726225 -0.303390 8 7 0 -3.789731 3.459422 0.799824 9 7 0 8.652808 0.785393 -1.743775 10 6 0 -1.501966 -0.187021 -0.117407 11 6 0 -0.865044 -1.549574 0.272173 12 6 0 -1.371996 0.812381 1.051566 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773325 -2.476916 -0.936294 15 6 0 0.490031 -1.368822 0.889343 16 6 0 -3.929121 -0.765147 0.447855 17 6 0 -3.408109 -0.224613 -1.795767 18 6 0 2.653996 -0.937603 1.067525 19 6 0 -5.261121 -0.958814 0.142352 20 6 0 -4.735913 -0.409049 -2.155707 21 6 0 -3.272568 2.426765 1.439572 22 6 0 2.394062 -1.187723 2.387598 23 6 0 -5.639507 -0.773207 -1.175260 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960305 3.596859 -0.258803 26 6 0 5.119909 -0.547978 1.251935 27 6 0 4.023269 -0.240665 -0.870656 28 6 0 6.329638 -0.198280 0.684504 29 6 0 5.228535 0.109750 -1.449162 30 6 0 6.390546 0.133370 -0.673020 31 6 0 7.638639 0.493286 -1.263965 32 1 0 -1.521600 -1.989185 1.023955 33 1 0 -0.327890 1.109794 1.131717 34 1 0 -1.694872 0.379523 1.993344 35 1 0 -0.095317 -2.053749 -1.672943 36 1 0 -1.753105 -2.610048 -1.391961 37 1 0 -0.396280 -3.451825 -0.632662 38 1 0 -1.016350 1.248814 -1.307194 39 1 0 -2.679269 0.054709 -2.541713 40 1 0 -5.972493 -1.239943 0.903179 41 1 0 -5.070489 -0.274790 -3.173319 42 1 0 -3.641625 1.975392 2.345272 43 1 0 3.068412 -1.165626 3.226096 44 1 0 -3.080713 4.355178 -1.014023 45 1 0 5.090456 -0.809656 2.300145 46 1 0 3.118782 -0.260809 -1.459950 47 1 0 7.229061 -0.182765 1.282649 48 1 0 5.277271 0.366144 -2.497549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943233 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074772 4.847751 7 N 5.856300 4.484854 6.289338 2.842637 1.350046 8 N 7.009573 4.503291 5.883112 4.799256 2.183849 9 N 9.330413 12.811253 15.677449 9.461620 11.191228 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546219 2.881775 6.362777 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153042 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979312 4.287149 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311113 5.653478 19 C 6.516564 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786591 3.390840 5.781628 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032796 5.785772 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617696 11.062505 5.106275 6.648246 25 C 6.974704 4.991031 6.162936 4.057807 2.083522 26 C 4.695919 8.697742 12.363215 6.455187 7.737910 27 C 4.961598 8.045002 10.990562 4.849356 6.798708 28 C 6.066681 9.968527 13.455874 7.379324 8.784130 29 C 6.276376 9.402494 12.201072 6.018538 7.966156 30 C 6.750103 10.289767 13.386491 7.195557 8.890184 31 C 8.173335 11.677440 14.638263 8.422962 10.142697 32 H 2.790243 2.397227 6.054445 3.295108 4.035030 33 H 3.243314 3.870588 7.397826 2.522839 2.072603 34 H 3.182729 2.295024 6.430907 3.338766 2.055168 35 H 4.383062 4.983767 6.920714 2.503433 5.177222 36 H 4.821981 3.978220 5.432548 3.082296 5.112509 37 H 3.909378 4.680376 7.044870 3.826660 5.900493 38 H 5.133777 4.527408 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646895 2.978782 5.845186 4.862385 2.124133 43 H 2.443596 6.793186 11.058125 6.062239 6.581112 44 H 7.928742 5.984977 6.573572 4.656923 3.121043 45 H 4.426279 8.665315 12.604261 6.936566 7.929321 46 H 4.887390 7.431173 10.068720 3.949992 6.183603 47 H 6.765478 10.820591 14.446828 8.406789 9.665291 48 H 7.096327 9.881666 12.314785 6.193453 8.313579 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892902 12.978332 0.000000 10 C 3.201726 2.956233 4.401332 10.330057 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566765 2.419630 3.593833 10.407274 1.543436 13 C 4.633331 3.283988 4.146959 11.748508 1.526391 14 C 2.979857 5.376045 6.881345 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501964 4.074038 4.241497 12.865160 2.558287 17 C 5.432586 3.606506 4.522702 12.103244 2.540017 18 C 1.375469 6.055676 7.805581 6.845280 4.386281 19 C 6.824036 4.961759 4.702984 14.149104 3.846347 20 C 6.767489 4.573748 4.959384 13.448205 3.829148 21 C 6.072402 2.197268 1.320271 12.451602 3.520098 22 C 2.308807 6.449264 7.896599 7.754569 4.738722 23 C 7.343766 5.146059 5.023721 14.388284 4.310675 24 C 2.447193 6.821729 8.732745 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040509 4.057647 26 C 3.733091 7.961535 9.779843 4.820117 6.771603 27 C 2.817655 6.710173 8.804778 4.821593 5.576601 28 C 4.863263 8.853757 10.760748 3.501610 7.872560 29 C 4.198954 7.743199 9.879644 3.502703 6.867408 30 C 5.053796 8.759819 10.810639 2.586403 7.918529 31 C 6.446536 9.909959 11.986026 1.159346 9.237319 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002766 2.713712 4.197052 9.435392 2.149534 34 H 3.964438 3.294982 3.911355 11.009326 2.193959 35 H 2.723052 5.313466 7.082253 9.197577 2.807672 36 H 4.011507 5.450433 6.766847 10.951521 2.749294 37 H 3.221720 6.383482 7.831530 10.053585 3.485251 38 H 3.782001 2.024129 4.125282 9.690097 1.926924 39 H 5.189273 3.556989 4.898067 11.383610 2.705870 40 H 7.565890 5.763475 5.182582 15.000259 4.704875 41 H 7.498183 5.183093 5.600941 13.838225 4.699006 42 H 6.375145 3.221530 2.147717 13.011129 3.913945 43 H 3.347980 7.278394 8.620440 7.726032 5.746742 44 H 7.231663 2.096506 2.143625 12.286229 4.891619 45 H 4.093631 8.313289 9.966630 5.620304 7.049274 46 H 2.434546 6.011756 8.165430 5.639197 4.812398 47 H 5.827071 9.776209 11.615181 3.481900 8.842568 48 H 4.825738 7.930107 10.131710 3.483991 7.206186 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389910 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495274 24 C 4.917639 5.528289 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635929 8.274186 6.575664 4.716039 27 C 5.187958 5.823464 7.003813 5.292678 4.105376 28 C 7.332085 7.776332 9.373389 7.633561 5.959290 29 C 6.545843 7.093261 8.268670 6.555624 5.487095 30 C 7.507948 7.980747 9.375644 7.629152 6.285987 31 C 8.879506 9.308869 10.672524 8.926960 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712558 3.898036 2.124242 3.552340 4.882934 40 H 5.155586 5.039704 3.415712 5.652000 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511268 43 H 4.934082 5.325254 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778883 8.536795 6.902045 4.844269 46 H 4.531229 5.256095 6.165920 4.509306 3.695566 47 H 8.270658 8.661519 10.351787 8.615395 6.853901 48 H 7.004953 7.550371 8.521496 6.865146 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185163 6.825068 4.135126 4.807208 22 C 6.627504 7.217569 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523834 4.143239 7.337633 5.119457 4.774759 26 C 9.087279 9.062016 2.503306 10.448241 10.429215 27 C 8.077998 7.488756 2.473293 9.367061 8.854545 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392911 8.650061 3.749522 10.663378 10.002929 30 C 10.419175 9.869263 4.258906 11.731114 11.237912 31 C 11.761252 11.082817 5.685943 13.057187 12.439411 32 H 2.761578 3.824063 4.306196 3.977802 4.789456 33 H 4.117273 4.454049 3.617678 5.440106 5.704797 34 H 2.947995 4.202085 4.637307 4.235027 5.204267 35 H 4.566873 3.786214 4.039142 5.583879 4.947042 36 H 3.394646 2.931279 5.316831 4.169756 3.784818 37 H 4.568011 4.564957 4.303038 5.521090 5.514578 38 H 3.952274 2.851351 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694971 7.053582 4.010634 5.209782 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392089 4.657552 8.076711 5.859172 5.171169 45 H 9.207916 9.452216 2.733507 10.575135 10.796881 46 H 7.318949 6.535624 2.657481 8.560219 7.886842 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732054 8.733689 4.614226 10.944510 10.048962 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878596 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207255 8.105121 0.000000 26 C 8.906063 3.021464 11.032091 1.398743 9.206077 27 C 8.104417 3.763968 9.682233 1.398495 7.991949 28 C 9.983153 4.400941 12.126405 2.417226 10.079481 29 C 9.272653 4.943521 10.907290 2.417659 8.979643 30 C 10.153742 5.204282 12.074614 2.792577 9.980268 31 C 11.406221 6.607972 13.338704 4.219634 11.089640 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642034 3.879259 34 H 2.643291 4.396712 5.189315 5.919754 4.126104 35 H 6.313293 4.840971 5.711875 4.818375 6.491326 36 H 5.974598 5.788529 4.304075 6.340351 6.423945 37 H 6.864766 4.694053 5.912770 5.331803 7.509857 38 H 3.744704 5.587407 5.047728 5.585470 3.223569 39 H 4.672182 7.181952 3.363874 7.314769 4.223445 40 H 4.584982 8.497380 2.156068 9.953549 5.815336 41 H 5.640007 9.352901 2.136454 9.738874 5.285542 42 H 1.077141 6.814441 4.892901 8.220900 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436303 44 H 3.126614 8.501056 5.733564 8.715836 1.076988 45 H 9.008617 2.724174 11.278825 2.156086 9.527872 46 H 7.515293 4.023434 8.777883 2.138731 7.299291 47 H 10.822129 5.060442 13.114496 3.397066 10.976557 48 H 9.635705 5.881502 11.055434 3.397676 9.127275 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695715 4.976527 6.799539 6.207647 7.024803 34 H 6.917455 6.425283 8.151053 7.736743 8.517280 35 H 6.166103 4.570961 7.090865 5.751018 6.917351 36 H 7.647263 6.265160 8.686718 7.492922 8.623356 37 H 6.512478 5.468144 7.586728 6.707461 7.675692 38 H 6.887037 5.273222 7.747547 6.349505 7.517214 39 H 8.693800 6.914021 9.572507 7.983111 9.260656 40 H 11.119434 10.200995 12.348089 11.524678 12.538545 41 H 11.113132 9.380824 12.035429 10.449426 11.737692 42 H 9.182987 8.602541 10.339685 9.826398 10.637085 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819659 8.462204 10.591208 9.341125 10.375196 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341760 3.322683 0.000000 34 H 9.886224 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681992 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973425 2.479928 4.891429 4.823016 1.768440 38 H 8.688010 4.021712 2.538029 3.479886 3.448042 39 H 10.405970 4.269858 4.487346 4.652020 3.446326 40 H 13.891130 4.515130 6.118418 4.702039 6.468375 41 H 12.874685 5.757679 6.553064 6.206233 5.492555 42 H 11.935979 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593346 5.157135 5.899028 44 H 11.396543 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836610 5.865832 6.895575 6.650221 46 H 4.586521 5.539874 4.524913 5.958735 3.686520 47 H 2.666466 8.938912 7.668181 8.969829 8.116811 48 H 2.667199 8.010818 6.718810 8.293315 5.949837 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994806 6.192365 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209644 6.989639 4.556368 5.338331 4.225039 43 H 6.830801 5.667523 6.562433 8.233631 9.334851 44 H 7.100687 8.264437 3.741262 4.581379 6.583573 45 H 7.981691 6.759193 7.385342 9.195616 11.159100 46 H 5.409143 4.818988 4.404726 5.906535 9.444276 47 H 9.681144 8.514752 8.760338 10.623424 13.249251 48 H 7.714028 7.088291 6.465734 7.962755 11.861773 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482552 4.154861 9.288145 0.000000 45 H 11.553774 9.165576 2.252279 10.218964 0.000000 46 H 8.366599 8.073625 4.772867 7.742088 4.281010 47 H 13.082166 11.133671 4.696169 11.496046 2.449882 48 H 10.389591 10.275665 6.323408 9.379186 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945635926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547395394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000618 -0.000003408 -0.000002093 2 9 0.000000342 -0.000003661 -0.000001043 3 9 0.000000231 -0.000000291 -0.000000904 4 8 -0.000000197 0.000001430 0.000000608 5 7 -0.000000653 -0.000001909 0.000003046 6 7 0.000000391 0.000000232 -0.000001388 7 7 -0.000000981 -0.000000315 0.000004067 8 7 -0.000001142 -0.000002389 0.000005140 9 7 -0.000000390 0.000005437 0.000000885 10 6 0.000000016 -0.000000356 -0.000000048 11 6 0.000000498 -0.000000675 -0.000001995 12 6 -0.000000284 -0.000001906 0.000001341 13 6 0.000000067 -0.000000355 -0.000000267 14 6 0.000000784 0.000001030 -0.000003300 15 6 0.000000467 -0.000001095 -0.000001783 16 6 0.000000227 -0.000001998 -0.000000759 17 6 -0.000000013 0.000001340 -0.000000012 18 6 0.000000335 -0.000000602 -0.000001274 19 6 0.000000342 -0.000002013 -0.000000974 20 6 -0.000000004 0.000001379 -0.000000244 21 6 -0.000000809 -0.000003170 0.000003619 22 6 0.000000487 -0.000002506 -0.000001659 23 6 0.000000176 -0.000000312 -0.000000680 24 6 0.000000160 0.000000679 -0.000000823 25 6 -0.000001391 -0.000000639 0.000005340 26 6 0.000000185 0.000000005 -0.000000845 27 6 -0.000000007 0.000002604 -0.000000340 28 6 0.000000055 0.000001208 -0.000000345 29 6 -0.000000198 0.000003838 0.000000053 30 6 -0.000000126 0.000003146 0.000000081 31 6 -0.000000155 0.000004440 0.000000460 32 1 0.000000702 -0.000001965 -0.000002584 33 1 -0.000000367 -0.000001707 0.000001713 34 1 -0.000000075 -0.000003390 0.000000740 35 1 0.000000611 0.000002316 -0.000002739 36 1 0.000000809 0.000001344 -0.000003442 37 1 0.000001134 0.000000745 -0.000004681 38 1 -0.000000523 0.000001482 0.000001933 39 1 -0.000000151 0.000002637 0.000000321 40 1 0.000000431 -0.000003333 -0.000001351 41 1 -0.000000075 0.000002693 -0.000000036 42 1 -0.000000624 -0.000004558 0.000003077 43 1 0.000000495 -0.000003464 -0.000001633 44 1 -0.000001575 0.000000346 0.000006386 45 1 0.000000345 -0.000001472 -0.000001214 46 1 -0.000000005 0.000003127 -0.000000353 47 1 0.000000094 0.000000697 -0.000000420 48 1 -0.000000262 0.000005335 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001937 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 0.000000016 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= 4.55D-13 DEPred=-4.28D-12 R=-1.06D-01 Trust test=-1.06D-01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00126 0.00250 0.00307 0.00341 0.00620 Eigenvalues --- 0.00737 0.01009 0.01384 0.01545 0.01603 Eigenvalues --- 0.01800 0.01879 0.01965 0.02121 0.02136 Eigenvalues --- 0.02180 0.02189 0.02204 0.02226 0.02237 Eigenvalues --- 0.02242 0.02247 0.02257 0.02287 0.02302 Eigenvalues --- 0.02313 0.02319 0.02329 0.02349 0.02502 Eigenvalues --- 0.02529 0.02573 0.03149 0.03904 0.04085 Eigenvalues --- 0.04862 0.04951 0.05254 0.05627 0.05677 Eigenvalues --- 0.05773 0.06043 0.06199 0.06506 0.06641 Eigenvalues --- 0.07771 0.08361 0.08529 0.09319 0.12621 Eigenvalues --- 0.14900 0.15368 0.15645 0.15988 0.15998 Eigenvalues --- 0.16001 0.16005 0.16010 0.16019 0.16037 Eigenvalues --- 0.16068 0.16075 0.16175 0.16880 0.17163 Eigenvalues --- 0.18449 0.19868 0.20898 0.21990 0.22309 Eigenvalues --- 0.22851 0.22930 0.23374 0.24091 0.24246 Eigenvalues --- 0.24526 0.24762 0.24952 0.24988 0.25081 Eigenvalues --- 0.25327 0.25835 0.26220 0.27363 0.27559 Eigenvalues --- 0.29169 0.29622 0.29746 0.31026 0.32482 Eigenvalues --- 0.32718 0.33169 0.33786 0.34913 0.34974 Eigenvalues --- 0.35043 0.35115 0.35410 0.35620 0.35891 Eigenvalues --- 0.35941 0.35983 0.36011 0.36031 0.36056 Eigenvalues --- 0.36158 0.36337 0.36486 0.36516 0.36662 Eigenvalues --- 0.37182 0.41833 0.42954 0.43068 0.43585 Eigenvalues --- 0.43920 0.44888 0.45706 0.46178 0.46792 Eigenvalues --- 0.47147 0.47424 0.47845 0.48166 0.48433 Eigenvalues --- 0.48939 0.49358 0.49729 0.50655 0.52906 Eigenvalues --- 0.53731 0.53917 0.56426 0.57142 0.61219 Eigenvalues --- 0.65741 0.66104 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.14873902D-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= 1.26171092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 -0.00000 -0.00000 1.06095 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96713 0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 -0.00000 0.00000 0.00000 0.00000 -2.24148 D15 -0.17317 0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 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1.26326 D48 -3.03714 0.00000 0.00000 0.00000 0.00000 -3.03714 D49 0.10528 0.00000 0.00000 0.00000 0.00000 0.10528 D50 1.18707 0.00000 0.00000 0.00000 0.00000 1.18708 D51 -1.95369 0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 -0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 -0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02242 0.00000 0.00000 0.00000 0.00000 -1.02242 D63 1.84894 0.00000 0.00000 0.00001 0.00001 1.84895 D64 -1.28494 0.00000 0.00000 0.00001 0.00001 -1.28493 D65 -2.27320 0.00000 0.00000 0.00001 0.00001 -2.27319 D66 0.87610 0.00000 0.00000 0.00001 0.00001 0.87611 D67 -0.18247 0.00000 0.00000 0.00001 0.00001 -0.18246 D68 2.96683 0.00000 0.00000 0.00001 0.00001 2.96684 D69 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05221 0.00000 0.00000 0.00002 0.00002 -3.05219 D90 0.08929 0.00000 0.00000 0.00002 0.00002 0.08931 D91 0.09312 0.00000 0.00000 0.00002 0.00002 0.09315 D92 -3.04857 0.00000 0.00000 0.00002 0.00002 -3.04855 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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=-2.123967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575612 2.602848 2 9 0 -3.555520 -0.939182 1.736270 3 9 0 -6.925960 -0.954086 -1.501469 4 8 0 -0.782203 0.310121 -1.217517 5 7 0 -2.177653 1.986196 0.806220 6 7 0 1.561671 -1.046292 0.238714 7 7 0 -1.968565 2.726220 -0.303406 8 7 0 -3.789714 3.459428 0.799811 9 7 0 8.652797 0.785423 -1.743768 10 6 0 -1.501964 -0.187027 -0.117411 11 6 0 -0.865047 -1.549580 0.272174 12 6 0 -1.371988 0.812381 1.051557 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773330 -2.476927 -0.936288 15 6 0 0.490028 -1.368829 0.889345 16 6 0 -3.929120 -0.765140 0.447860 17 6 0 -3.408110 -0.224623 -1.795767 18 6 0 2.653994 -0.937609 1.067528 19 6 0 -5.261122 -0.958803 0.142360 20 6 0 -4.735916 -0.409057 -2.155703 21 6 0 -3.272552 2.426773 1.439562 22 6 0 2.394060 -1.187736 2.387599 23 6 0 -5.639510 -0.773205 -1.175252 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960292 3.596857 -0.258820 26 6 0 5.119909 -0.548004 1.251931 27 6 0 4.023258 -0.240633 -0.870645 28 6 0 6.329637 -0.198299 0.684502 29 6 0 5.228523 0.109791 -1.449150 30 6 0 6.390538 0.133385 -0.673015 31 6 0 7.638629 0.493309 -1.263959 32 1 0 -1.521604 -1.989186 1.023958 33 1 0 -0.327880 1.109790 1.131703 34 1 0 -1.694861 0.379529 1.993339 35 1 0 -0.095320 -2.053764 -1.672939 36 1 0 -1.753110 -2.610057 -1.391956 37 1 0 -0.396287 -3.451836 -0.632653 38 1 0 -1.016347 1.248801 -1.307206 39 1 0 -2.679270 0.054690 -2.541716 40 1 0 -5.972494 -1.239924 0.903191 41 1 0 -5.070493 -0.274805 -3.173315 42 1 0 -3.641608 1.975406 2.345265 43 1 0 3.068411 -1.165640 3.226097 44 1 0 -3.080700 4.355173 -1.014043 45 1 0 5.090462 -0.809710 2.300135 46 1 0 3.118767 -0.260758 -1.459934 47 1 0 7.229065 -0.182804 1.282641 48 1 0 5.277253 0.366211 -2.497531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943242 3.364721 6.042939 2.975235 0.000000 6 N 2.557740 5.332897 8.664676 3.074770 4.847741 7 N 5.856311 4.484849 6.289337 2.842637 1.350046 8 N 7.009581 4.503285 5.883115 4.799257 2.183849 9 N 9.330413 12.811242 15.677444 9.461610 11.191199 10 C 3.789589 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546227 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153048 6.363437 2.801215 4.992787 15 C 1.744155 4.155519 7.802877 2.979315 4.287147 16 C 5.207233 1.352726 3.580032 3.719242 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245420 9.918444 4.311114 5.653470 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588566 21 C 5.786598 3.390835 5.781631 4.212140 1.339416 22 C 1.711089 5.990285 10.101595 5.032801 5.785773 23 C 7.458876 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617689 11.062503 5.106272 6.648231 25 C 6.974714 4.991025 6.162937 4.057808 2.083522 26 C 4.695920 8.697740 12.363215 6.455190 7.737909 27 C 4.961597 8.044989 10.990556 4.849340 6.798672 28 C 6.066682 9.968523 13.455874 7.379325 8.784123 29 C 6.276375 9.402481 12.201066 6.018522 7.966117 30 C 6.750103 10.289758 13.386488 7.195549 8.890160 31 C 8.173335 11.677430 14.638259 8.422952 10.142670 32 H 2.790242 2.397230 6.054443 3.295108 4.035031 33 H 3.243326 3.870587 7.397826 2.522838 2.072604 34 H 3.182735 2.295023 6.430910 3.338766 2.055168 35 H 4.383058 4.983771 6.920718 2.503432 5.177221 36 H 4.821978 3.978228 5.432551 3.082294 5.112510 37 H 3.909371 4.680382 7.044872 3.826659 5.900493 38 H 5.133786 4.527407 6.309832 0.971590 2.521697 39 H 6.389515 4.478477 4.487106 2.327577 3.897565 40 H 6.933892 2.574146 2.602535 5.817144 4.981774 41 H 8.296692 5.180788 2.588291 4.749392 5.414551 42 H 5.646899 2.978777 5.845190 4.862385 2.124133 43 H 2.443596 6.793183 11.058123 6.062244 6.581114 44 H 7.928753 5.984971 6.573572 4.656924 3.121043 45 H 4.426280 8.665317 12.604263 6.936576 7.929336 46 H 4.887388 7.431156 10.068712 3.949966 6.183552 47 H 6.765479 10.820589 14.446829 8.406793 9.665292 48 H 7.096326 9.881649 12.314777 6.193431 8.313528 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587456 10.892872 12.978296 0.000000 10 C 3.201722 2.956233 4.401333 10.330047 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566754 2.419630 3.593833 10.407251 1.543436 13 C 4.633328 3.283987 4.146961 11.748500 1.526391 14 C 2.979861 5.376045 6.881346 10.007338 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501961 4.074036 4.241495 12.865151 2.558287 17 C 5.432585 3.606508 4.522707 12.103238 2.540017 18 C 1.375468 6.055671 7.805573 6.845280 4.386278 19 C 6.824034 4.961757 4.702983 14.149097 3.846347 20 C 6.767488 4.573750 4.959390 13.448200 3.829148 21 C 6.072391 2.197268 1.320271 12.451569 3.520099 22 C 2.308807 6.449269 7.896599 7.754569 4.738724 23 C 7.343765 5.146059 5.023724 14.388278 4.310675 24 C 2.447193 6.821717 8.732730 5.378979 5.498701 25 C 6.500348 1.320424 1.351861 12.040476 4.057647 26 C 3.733090 7.961538 9.779842 4.820118 6.771603 27 C 2.817654 6.710136 8.804738 4.821593 5.576586 28 C 4.863262 8.853752 10.760740 3.501610 7.872558 29 C 4.198954 7.743159 9.879600 3.502704 6.867393 30 C 5.053795 8.759795 10.810611 2.586403 7.918520 31 C 6.446536 9.909931 11.985994 1.159346 9.237309 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002753 2.713712 4.197052 9.435365 2.149533 34 H 3.964426 3.294982 3.911355 11.009303 2.193960 35 H 2.723056 5.313465 7.082254 9.197584 2.807672 36 H 4.011510 5.450432 6.766850 10.951527 2.749294 37 H 3.221726 6.383481 7.831531 10.053599 3.485251 38 H 3.781996 2.024129 4.125283 9.690080 1.926924 39 H 5.189271 3.556994 4.898075 11.383604 2.705870 40 H 7.565888 5.763472 5.182579 15.000251 4.704875 41 H 7.498182 5.183096 5.600949 13.838221 4.699006 42 H 6.375134 3.221530 2.147717 13.011097 3.913945 43 H 3.347980 7.278399 8.620441 7.726032 5.746744 44 H 7.231655 2.096506 2.143625 12.286194 4.891619 45 H 4.093629 8.313308 9.966647 5.620305 7.049280 46 H 2.434546 6.011700 8.165374 5.639197 4.812376 47 H 5.827070 9.776214 11.615182 3.481900 8.842569 48 H 4.825738 7.930051 10.131651 3.483991 7.206166 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481989 17 C 3.535401 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389903 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124048 21 C 4.792730 2.523679 3.431080 5.994752 5.372741 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528276 6.988323 5.287376 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635927 8.274187 6.575661 4.716039 27 C 5.187958 5.823434 7.003802 5.292691 4.105375 28 C 7.332084 7.776325 9.373387 7.633560 5.959289 29 C 6.545843 7.093230 8.268659 6.555636 5.487094 30 C 7.507947 7.980726 9.375637 7.629158 6.285987 31 C 8.879505 9.308848 10.672517 8.926966 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085615 2.893407 4.194195 3.008206 35 H 2.151777 4.155423 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752024 3.734433 39 H 3.712556 3.898037 2.124242 3.552336 4.882934 40 H 5.155587 5.039704 3.415712 5.652005 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754560 6.230480 5.511264 43 H 4.934082 5.325255 7.128367 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334676 6.778893 8.536799 6.902036 4.844268 46 H 4.531229 5.256053 6.165903 4.509327 3.695565 47 H 8.270657 8.661518 10.351787 8.615391 6.853900 48 H 7.004953 7.550331 8.521480 6.865163 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185167 6.825058 4.135125 4.807212 22 C 6.627503 7.217570 1.368473 7.980935 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711506 1.466544 9.225500 9.080084 25 C 4.523831 4.143243 7.337628 5.119454 4.774763 26 C 9.087278 9.062017 2.503305 10.448240 10.429217 27 C 8.077988 7.488748 2.473293 9.367052 8.854539 28 C 10.277130 10.048689 3.768772 11.628327 11.426182 29 C 9.392900 8.650052 3.749521 10.663369 10.002922 30 C 10.419168 9.869258 4.258906 11.731108 11.237908 31 C 11.761244 11.082811 5.685943 13.057180 12.439407 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117272 4.454049 3.617669 5.440106 5.704797 34 H 2.947996 4.202087 4.637296 4.235029 5.204270 35 H 4.566877 3.786215 4.039144 5.583884 4.947044 36 H 3.394653 2.931277 5.316832 4.169762 3.784817 37 H 4.568015 4.564955 4.303041 5.521094 5.514577 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345653 4.694975 7.053572 4.010635 5.209788 43 H 7.539526 8.249240 2.209788 8.884444 9.510190 44 H 5.392085 4.657556 8.076707 5.859168 5.171172 45 H 9.207919 9.452220 2.733507 10.575137 10.796884 46 H 7.318934 6.535611 2.657481 8.560208 7.886832 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732039 8.733676 4.614226 10.944498 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762310 8.797954 0.000000 24 C 7.878580 2.532867 9.734274 0.000000 25 C 2.085930 7.652774 5.207255 8.105108 0.000000 26 C 8.906061 3.021465 11.032091 1.398743 9.206079 27 C 8.104379 3.763967 9.682226 1.398494 7.991910 28 C 9.983144 4.400942 12.126404 2.417226 10.079476 29 C 9.272612 4.943520 10.907283 2.417659 8.979599 30 C 10.153715 5.204282 12.074610 2.792577 9.980242 31 C 11.406191 6.607972 13.338699 4.219634 11.089610 32 H 4.768568 4.223064 4.824136 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642017 3.879259 34 H 2.643291 4.396708 5.189317 5.919739 4.126104 35 H 6.313293 4.840970 5.711879 4.818378 6.491326 36 H 5.974601 5.788528 4.304079 6.340354 6.423946 37 H 6.864766 4.694051 5.912771 5.331810 7.509857 38 H 3.744705 5.587413 5.047727 5.585464 3.223570 39 H 4.672187 7.181954 3.363874 7.314767 4.223451 40 H 4.584980 8.497377 2.156068 9.953545 5.815331 41 H 5.640013 9.352902 2.136454 9.738874 5.285547 42 H 1.077141 6.814437 4.892904 8.220883 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436308 44 H 3.126614 8.501060 5.733564 8.715823 1.076988 45 H 9.008630 2.724176 11.278827 2.156086 9.527892 46 H 7.515242 4.023432 8.777873 2.138731 7.299234 47 H 10.822129 5.060443 13.114496 3.397066 10.976562 48 H 9.635652 5.881501 11.055424 3.397676 9.127215 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695713 4.976489 6.799531 6.207609 7.024779 34 H 6.917449 6.425254 8.151044 7.736713 8.517260 35 H 6.166100 4.570974 7.090864 5.751030 6.917357 36 H 7.647261 6.265171 8.686717 7.492932 8.623361 37 H 6.512474 5.468167 7.586729 6.707483 7.675704 38 H 6.887041 5.273198 7.747547 6.349480 7.517200 39 H 8.693803 6.914013 9.572507 7.983103 9.260652 40 H 11.119432 10.200987 12.348086 11.524669 12.538539 41 H 11.113134 9.380819 12.035430 10.449420 11.737690 42 H 9.182983 8.602505 10.339674 9.826359 10.637059 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819663 8.462164 10.591204 9.341080 10.375170 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341733 3.322685 0.000000 34 H 9.886202 2.565254 1.773228 0.000000 35 H 8.152841 3.051509 4.234167 4.681990 0.000000 36 H 9.892019 2.505138 4.715655 4.516773 1.771068 37 H 8.973438 2.479928 4.891428 4.823016 1.768440 38 H 8.687995 4.021712 2.538028 3.479887 3.448041 39 H 10.405965 4.269854 4.487347 4.652021 3.446324 40 H 13.891123 4.515130 6.118418 4.702040 6.468381 41 H 12.874682 5.757675 6.553065 6.206235 5.492556 42 H 11.935949 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593350 5.157132 5.899026 44 H 11.396512 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836608 5.865846 6.895580 6.650212 46 H 4.586522 5.539876 4.524860 5.958697 3.686543 47 H 2.666466 8.938911 7.668181 8.969825 8.116807 48 H 2.667199 8.010819 6.718762 8.293278 5.949855 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046408 4.599159 2.390655 0.000000 40 H 4.994814 6.192371 5.970175 4.938494 0.000000 41 H 4.430765 6.196507 4.715914 2.495081 4.285203 42 H 6.209647 6.989640 4.556369 5.338336 4.225038 43 H 6.830799 5.667520 6.562440 8.233634 9.334847 44 H 7.100687 8.264438 3.741263 4.581385 6.583568 45 H 7.981683 6.759178 7.385357 9.195622 11.159101 46 H 5.409160 4.819023 4.404686 5.906522 9.444265 47 H 9.681141 8.514747 8.760343 10.623428 13.249250 48 H 7.714044 7.088322 6.465697 7.962742 11.861761 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482557 4.154860 9.288151 0.000000 45 H 11.553778 9.165586 2.252284 10.218987 0.000000 46 H 8.366591 8.073577 4.772864 7.742030 4.281010 47 H 13.082168 11.133668 4.696171 11.496053 2.449883 48 H 10.389583 10.275615 6.323406 9.379122 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950172700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551932155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2800 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000600 -0.000003358 -0.000002069 2 9 0.000000392 -0.000003686 -0.000000967 3 9 0.000000286 -0.000000288 -0.000000879 4 8 -0.000000202 0.000001422 0.000000629 5 7 -0.000000685 -0.000001880 0.000003030 6 7 0.000000242 0.000000172 -0.000001366 7 7 -0.000001016 -0.000000188 0.000003865 8 7 -0.000001266 -0.000002599 0.000005136 9 7 -0.000000423 0.000005410 0.000000908 10 6 0.000000107 -0.000000329 -0.000000099 11 6 0.000000529 -0.000000711 -0.000001947 12 6 -0.000000227 -0.000002042 0.000001335 13 6 0.000000140 -0.000000310 -0.000000309 14 6 0.000000789 0.000001044 -0.000003316 15 6 0.000000537 -0.000001059 -0.000001872 16 6 0.000000199 -0.000002012 -0.000000730 17 6 -0.000000118 0.000001345 -0.000000128 18 6 0.000000291 -0.000000548 -0.000001364 19 6 0.000000269 -0.000002031 -0.000000984 20 6 0.000000036 0.000001383 -0.000000187 21 6 -0.000000945 -0.000003049 0.000003822 22 6 0.000000474 -0.000002566 -0.000001565 23 6 0.000000157 -0.000000295 -0.000000792 24 6 0.000000222 0.000000697 -0.000000820 25 6 -0.000001127 -0.000000615 0.000005371 26 6 0.000000199 0.000000016 -0.000000801 27 6 0.000000022 0.000002607 -0.000000413 28 6 0.000000065 0.000001216 -0.000000293 29 6 -0.000000218 0.000003815 0.000000017 30 6 -0.000000192 0.000003132 0.000000059 31 6 -0.000000102 0.000004472 0.000000421 32 1 0.000000694 -0.000001963 -0.000002590 33 1 -0.000000373 -0.000001687 0.000001727 34 1 -0.000000104 -0.000003398 0.000000770 35 1 0.000000600 0.000002297 -0.000002731 36 1 0.000000815 0.000001343 -0.000003442 37 1 0.000001123 0.000000759 -0.000004682 38 1 -0.000000546 0.000001476 0.000001955 39 1 -0.000000170 0.000002642 0.000000356 40 1 0.000000427 -0.000003345 -0.000001332 41 1 -0.000000062 0.000002696 -0.000000010 42 1 -0.000000595 -0.000004551 0.000003049 43 1 0.000000528 -0.000003474 -0.000001590 44 1 -0.000001581 0.000000345 0.000006378 45 1 0.000000349 -0.000001442 -0.000001211 46 1 0.000000016 0.000003110 -0.000000353 47 1 0.000000103 0.000000717 -0.000000401 48 1 -0.000000257 0.000005309 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000039 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= -1.46D-11 DEPred=-2.12D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00129 0.00217 0.00306 0.00350 0.00611 Eigenvalues --- 0.00744 0.01010 0.01391 0.01546 0.01604 Eigenvalues --- 0.01802 0.01878 0.01962 0.02121 0.02135 Eigenvalues --- 0.02180 0.02189 0.02205 0.02227 0.02237 Eigenvalues --- 0.02242 0.02249 0.02257 0.02287 0.02305 Eigenvalues --- 0.02313 0.02318 0.02329 0.02349 0.02507 Eigenvalues --- 0.02529 0.02573 0.03157 0.03899 0.04094 Eigenvalues --- 0.04834 0.04951 0.05258 0.05627 0.05677 Eigenvalues --- 0.05773 0.06047 0.06228 0.06555 0.06794 Eigenvalues --- 0.07781 0.08345 0.08500 0.09327 0.12621 Eigenvalues --- 0.14920 0.15352 0.15657 0.15990 0.16000 Eigenvalues --- 0.16001 0.16006 0.16010 0.16019 0.16036 Eigenvalues --- 0.16060 0.16078 0.16177 0.16880 0.17160 Eigenvalues --- 0.18478 0.19925 0.21006 0.21984 0.22310 Eigenvalues --- 0.22850 0.22949 0.23389 0.24097 0.24252 Eigenvalues --- 0.24539 0.24757 0.24958 0.24993 0.25085 Eigenvalues --- 0.25326 0.25839 0.26225 0.27383 0.27629 Eigenvalues --- 0.29223 0.29625 0.29742 0.31306 0.32491 Eigenvalues --- 0.32847 0.33203 0.33834 0.34905 0.34975 Eigenvalues --- 0.35043 0.35112 0.35411 0.35611 0.35889 Eigenvalues --- 0.35941 0.35982 0.36015 0.36038 0.36054 Eigenvalues --- 0.36159 0.36343 0.36490 0.36515 0.36682 Eigenvalues --- 0.37097 0.41792 0.42945 0.43050 0.43573 Eigenvalues --- 0.43946 0.44856 0.45737 0.46195 0.46923 Eigenvalues --- 0.47157 0.47441 0.47876 0.48198 0.48440 Eigenvalues --- 0.48906 0.49370 0.49787 0.50641 0.52961 Eigenvalues --- 0.53723 0.53884 0.56517 0.57148 0.61481 Eigenvalues --- 0.65721 0.66099 1.29035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.98967114D-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= 1.28792230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007693 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 0.00001 0.00001 -2.88131 D6 -0.80444 -0.00000 0.00000 0.00001 0.00001 -0.80443 D7 1.31890 -0.00000 0.00000 0.00001 0.00001 1.31891 D8 3.02608 0.00000 0.00000 -0.00001 -0.00001 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00001 -0.00001 -1.01364 D11 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3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13778 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 0.00000 -0.00008 -0.00008 -3.05227 D90 0.08931 -0.00000 0.00000 -0.00008 -0.00008 0.08922 D91 0.09315 -0.00000 0.00000 -0.00009 -0.00009 0.09306 D92 -3.04855 -0.00000 0.00000 -0.00009 -0.00009 -3.04864 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 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0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.161772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575553 2.602847 2 9 0 -3.555529 -0.939246 1.736249 3 9 0 -6.925945 -0.954099 -1.501515 4 8 0 -0.782204 0.310172 -1.217481 5 7 0 -2.177695 1.986192 0.806269 6 7 0 1.561683 -1.046282 0.238705 7 7 0 -1.968589 2.726246 -0.303335 8 7 0 -3.789783 3.459394 0.799847 9 7 0 8.652836 0.785309 -1.743802 10 6 0 -1.501970 -0.187007 -0.117393 11 6 0 -0.865038 -1.549560 0.272170 12 6 0 -1.372021 0.812380 1.051596 13 6 0 -2.968244 -0.396560 -0.486172 14 6 0 -0.773315 -2.476886 -0.936307 15 6 0 0.490038 -1.368803 0.889339 16 6 0 -3.929122 -0.765172 0.447842 17 6 0 -3.408103 -0.224578 -1.795764 18 6 0 2.654004 -0.937584 1.067520 19 6 0 -5.261119 -0.958845 0.142327 20 6 0 -4.735903 -0.409018 -2.155716 21 6 0 -3.272621 2.426733 1.439588 22 6 0 2.394066 -1.187685 2.387596 23 6 0 -5.639499 -0.773210 -1.175283 24 6 0 3.949921 -0.572970 0.485792 25 6 0 -2.960332 3.596864 -0.258756 26 6 0 5.119906 -0.547898 1.251944 27 6 0 4.023298 -0.240761 -0.870688 28 6 0 6.329639 -0.198223 0.684509 29 6 0 5.228569 0.109632 -1.449198 30 6 0 6.390566 0.133327 -0.673039 31 6 0 7.638664 0.493219 -1.263989 32 1 0 -1.521587 -1.989184 1.023949 33 1 0 -0.327918 1.109801 1.131761 34 1 0 -1.694902 0.379509 1.993366 35 1 0 -0.095318 -2.053703 -1.672956 36 1 0 -1.753097 -2.610025 -1.391969 37 1 0 -0.396256 -3.451795 -0.632689 38 1 0 -1.016349 1.248854 -1.307148 39 1 0 -2.679262 0.054769 -2.541701 40 1 0 -5.972491 -1.239999 0.903144 41 1 0 -5.070476 -0.274738 -3.173326 42 1 0 -3.641694 1.975340 2.345272 43 1 0 3.068415 -1.165582 3.226095 44 1 0 -3.080733 4.355196 -1.013965 45 1 0 5.090440 -0.809494 2.300175 46 1 0 3.118823 -0.260962 -1.459997 47 1 0 7.229051 -0.182646 1.282670 48 1 0 5.277318 0.365949 -2.497604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719022 4.673654 0.000000 4 O 4.524652 4.239918 6.278902 0.000000 5 N 4.943206 3.364740 6.042935 2.975231 0.000000 6 N 2.557740 5.332912 8.664680 3.074777 4.847780 7 N 5.856264 4.484876 6.289352 2.842637 1.350046 8 N 7.009553 4.503305 5.883086 4.799245 2.183849 9 N 9.330415 12.811285 15.677457 9.461646 11.191308 10 C 3.789568 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123260 6.343117 2.384225 3.809182 12 C 3.546193 2.881779 6.362774 2.397667 1.444690 13 C 4.969315 2.361899 4.123732 2.411028 2.823629 14 C 3.953809 4.153024 6.363426 2.801220 4.992787 15 C 1.744155 4.155524 7.802881 2.979304 4.287154 16 C 5.207231 1.352726 3.580033 3.719242 3.281154 17 C 6.196123 3.606606 3.604718 2.741481 3.629323 18 C 2.534165 6.245438 9.918448 4.311107 5.653497 19 C 6.516567 2.334526 2.339633 4.849759 4.315271 20 C 7.348906 4.101441 2.349760 4.126652 4.588553 21 C 5.786575 3.390849 5.781599 4.212129 1.339416 22 C 1.711089 5.990296 10.101601 5.032777 5.785765 23 C 7.458879 3.584344 1.339437 4.976828 4.850251 24 C 3.972557 7.617714 11.062509 5.106279 6.648284 25 C 6.974673 4.991052 6.162938 4.057800 2.083522 26 C 4.695919 8.697751 12.363213 6.455172 7.737907 27 C 4.961600 8.045037 10.990574 4.849396 6.798810 28 C 6.066681 9.968541 13.455874 7.379318 8.784146 29 C 6.276378 9.402532 12.201085 6.018580 7.966264 30 C 6.750104 10.289795 13.386498 7.195576 8.890250 31 C 8.173337 11.677471 14.638271 8.422985 10.142772 32 H 2.790245 2.397220 6.054457 3.295108 4.035032 33 H 3.243274 3.870591 7.397823 2.522840 2.072603 34 H 3.182716 2.295028 6.430902 3.338767 2.055169 35 H 4.383075 4.983749 6.920693 2.503433 5.177220 36 H 4.821990 3.978192 5.432536 3.082310 5.112509 37 H 3.909400 4.680361 7.044869 3.826661 5.900493 38 H 5.133741 4.527415 6.309841 0.971590 2.521691 39 H 6.389506 4.478478 4.487105 2.327578 3.897546 40 H 6.933899 2.574146 2.602536 5.817144 4.981784 41 H 8.296692 5.180788 2.588291 4.749392 5.414533 42 H 5.646891 2.978782 5.845142 4.862374 2.124133 43 H 2.443594 6.793195 11.058130 6.062218 6.581102 44 H 7.928708 5.985000 6.573582 4.656917 3.121043 45 H 4.426278 8.665311 12.604255 6.936534 7.929274 46 H 4.887395 7.431220 10.068739 3.950065 6.183750 47 H 6.765477 10.820598 14.446824 8.406773 9.665282 48 H 7.096330 9.881712 12.314802 6.193516 8.313723 6 7 8 9 10 6 N 0.000000 7 N 5.195054 0.000000 8 N 7.018133 2.251947 0.000000 9 N 7.587458 10.892973 12.978431 0.000000 10 C 3.201738 2.956239 4.401325 10.330087 0.000000 11 C 2.478584 4.453262 5.824277 10.005283 1.553703 12 C 3.566796 2.419630 3.593833 10.407341 1.543436 13 C 4.633338 3.284000 4.146945 11.748530 1.526391 14 C 2.979848 5.376050 6.881333 10.007312 2.538721 15 C 1.294515 4.923083 6.452625 8.843354 2.525519 16 C 5.501972 4.074058 4.241495 12.865184 2.558286 17 C 5.432590 3.606509 4.522669 12.103257 2.540017 18 C 1.375469 6.055679 7.805604 6.845282 4.386286 19 C 6.824042 4.961780 4.702978 14.149124 3.846347 20 C 6.767492 4.573754 4.959346 13.448213 3.829147 21 C 6.072434 2.197268 1.320271 12.451698 3.520090 22 C 2.308807 6.449241 7.896599 7.754570 4.738715 23 C 7.343769 5.146073 5.023697 14.388295 4.310674 24 C 2.447194 6.821752 8.732789 5.378980 5.498719 25 C 6.500376 1.320424 1.351861 12.040594 4.057645 26 C 3.733094 7.961511 9.779844 4.820118 6.771600 27 C 2.817653 6.710270 8.804890 4.821594 5.576642 28 C 4.863266 8.853753 10.760770 3.501611 7.872565 29 C 4.198954 7.743304 9.879767 3.502704 6.867450 30 C 5.053798 8.759873 10.810718 2.586403 7.918553 31 C 6.446538 9.910024 11.986118 1.159346 9.237347 32 H 3.318467 4.919022 5.906094 10.903080 2.133281 33 H 3.002804 2.713705 4.197055 9.435470 2.149534 34 H 3.964474 3.294983 3.911356 11.009395 2.193961 35 H 2.723049 5.313466 7.082237 9.197565 2.807669 36 H 4.011502 5.450445 6.766831 10.951508 2.749295 37 H 3.221698 6.383486 7.831521 10.053541 3.485251 38 H 3.782005 2.024127 4.125271 9.690134 1.926926 39 H 5.189275 3.556983 4.898028 11.383619 2.705871 40 H 7.565896 5.763499 5.182584 15.000280 4.704874 41 H 7.498184 5.183093 5.600895 13.838227 4.699006 42 H 6.375183 3.221530 2.147716 13.011233 3.913934 43 H 3.347980 7.278365 8.620439 7.726035 5.746733 44 H 7.231679 2.096507 2.143625 12.286310 4.891620 45 H 4.093636 8.313218 9.966582 5.620304 7.049255 46 H 2.434543 6.011908 8.165586 5.639196 4.812462 47 H 5.827074 9.776177 11.615175 3.481901 8.842564 48 H 4.825736 7.930258 10.131877 3.483992 7.206242 11 12 13 14 15 11 C 0.000000 12 C 2.538365 0.000000 13 C 2.515546 2.524717 0.000000 14 C 1.526029 3.889663 3.057465 0.000000 15 C 1.499933 2.872481 3.846687 2.481309 0.000000 16 C 3.167765 3.064629 1.389799 3.847720 4.481993 17 C 3.535409 3.650804 1.392152 3.571228 4.869757 18 C 3.659337 4.389932 5.858014 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858835 5.813940 20 C 4.709466 4.805660 2.431491 4.633048 6.124051 21 C 4.792727 2.523679 3.431061 5.994739 5.372753 22 C 3.902272 4.468620 6.135045 4.768928 2.429588 23 C 5.049091 5.067983 2.784303 5.161334 6.495276 24 C 4.917640 5.528326 6.988336 5.287365 3.573093 25 C 5.581919 3.463106 3.999902 6.490960 6.154757 26 C 6.146774 6.635933 8.274184 6.575674 4.716041 27 C 5.187958 5.823551 7.003841 5.292643 4.105376 28 C 7.332087 7.776351 9.373391 7.633565 5.959292 29 C 6.545844 7.093350 8.268700 6.555589 5.487095 30 C 7.507950 7.980804 9.375661 7.629136 6.285989 31 C 8.879508 9.308933 10.672544 8.926942 7.694596 32 H 1.090641 2.805690 2.628638 2.154151 2.109413 33 H 2.845978 1.088594 3.443567 4.164085 2.621316 34 H 2.715234 1.085616 2.893404 4.194198 3.008227 35 H 2.151777 4.155428 3.522540 1.086930 2.716079 36 H 2.163931 4.222450 2.682625 1.088727 3.431713 37 H 2.158014 4.687443 3.996380 1.088487 2.727808 38 H 3.216872 2.425012 2.681657 3.752030 3.734420 39 H 3.712567 3.898029 2.124243 3.552351 4.882935 40 H 5.155583 5.039705 3.415712 5.651982 6.463827 41 H 5.584114 5.719297 3.413944 5.321588 6.972914 42 H 4.942923 2.859631 3.754533 6.230463 5.511283 43 H 4.934081 5.325246 7.128363 5.814120 3.485649 44 H 6.436582 4.442722 4.782301 7.211627 7.009789 45 H 6.334683 6.778851 8.536781 6.902075 4.844273 46 H 4.531228 5.256219 6.165963 4.509247 3.695566 47 H 8.270661 8.661519 10.351782 8.615409 6.853902 48 H 7.004953 7.550485 8.521536 6.865095 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614474 6.742100 0.000000 19 C 1.380241 2.780110 7.969040 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406290 4.185130 6.825097 4.135112 4.807171 22 C 6.627508 7.217565 1.368473 7.980943 8.490256 23 C 2.357963 2.380152 8.592984 1.383375 1.382161 24 C 7.881478 7.711510 1.466544 9.225515 9.080087 25 C 4.523847 4.143225 7.337642 5.119470 4.774746 26 C 9.087281 9.062008 2.503306 10.448244 10.429209 27 C 8.078027 7.488775 2.473293 9.367083 8.854559 28 C 10.277140 10.048685 3.768773 11.628335 11.426178 29 C 9.392941 8.650082 3.749522 10.663402 10.002943 30 C 10.419195 9.869272 4.258907 11.731130 11.237917 31 C 11.761274 11.082828 5.685945 13.057205 12.439418 32 H 2.761581 3.824077 4.306195 3.977808 4.789470 33 H 4.117273 4.454045 3.617702 5.440106 5.704792 34 H 2.947995 4.202081 4.637338 4.235025 5.204262 35 H 4.566853 3.786202 4.039145 5.583858 4.947027 36 H 3.394624 2.931289 5.316830 4.169734 3.784821 37 H 4.568001 4.564964 4.303027 5.521082 5.514584 38 H 3.952282 2.851356 4.887847 4.999298 4.159770 39 H 3.342427 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633359 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345633 4.694932 7.053622 4.010604 5.209736 43 H 7.539531 8.249233 2.209789 8.884452 9.510187 44 H 5.392106 4.657544 8.076714 5.859191 5.171163 45 H 9.207909 9.452199 2.733508 10.575130 10.796868 46 H 7.318989 6.535658 2.657483 8.560251 7.886867 47 H 11.204512 11.073733 4.641905 12.566114 12.451260 48 H 9.732092 8.733719 4.614226 10.944541 10.048984 21 22 23 24 25 21 C 0.000000 22 C 6.787789 0.000000 23 C 4.762279 8.797957 0.000000 24 C 7.878646 2.532867 9.734281 0.000000 25 C 2.085930 7.652755 5.207255 8.105150 0.000000 26 C 8.906074 3.021462 11.032089 1.398743 9.206059 27 C 8.104526 3.763971 9.682248 1.398494 7.992054 28 C 9.983183 4.400940 12.126405 2.417226 10.079484 29 C 9.272771 4.943524 10.907307 2.417659 8.979758 30 C 10.153822 5.204284 12.074623 2.792578 9.980332 31 C 11.406312 6.607974 13.338715 4.219635 11.089717 32 H 4.768564 4.223064 4.824149 5.677382 5.909252 33 H 3.240424 3.776871 6.089423 4.642078 3.879256 34 H 2.643293 4.396723 5.189310 5.919799 4.126105 35 H 6.313280 4.840981 5.711855 4.818373 6.491316 36 H 5.974580 5.788533 4.304064 6.340346 6.423944 37 H 6.864758 4.694060 5.912768 5.331780 7.509854 38 H 3.744693 5.587377 5.047737 5.585474 3.223562 39 H 4.672147 7.181943 3.363874 7.314768 4.223420 40 H 4.584975 8.497388 2.156069 9.953561 5.815355 41 H 5.639965 9.352898 2.136454 9.738872 5.285520 42 H 1.077141 6.814463 4.892858 8.220959 3.142381 43 H 7.503670 1.076251 9.764929 2.938962 8.436283 44 H 3.126614 8.501033 5.733573 8.715858 1.076988 45 H 9.008583 2.724170 11.278817 2.156087 9.527804 46 H 7.515441 4.023439 8.777907 2.138731 7.299447 47 H 10.822135 5.060440 13.114491 3.397067 10.976531 48 H 9.635860 5.881505 11.055457 3.397677 9.127439 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114932 8.060056 7.489065 8.365822 33 H 5.695716 4.976635 6.799560 6.207756 7.024872 34 H 6.917470 6.425368 8.151082 7.736830 8.517342 35 H 6.166120 4.570929 7.090876 5.750987 6.917342 36 H 7.647274 6.265133 8.686724 7.492895 8.623345 37 H 6.512487 5.468075 7.586725 6.707391 7.675655 38 H 6.887009 5.273281 7.747533 6.349568 7.517240 39 H 8.693789 6.914039 9.572499 7.983130 9.260662 40 H 11.119439 10.201018 12.348097 11.524703 12.538563 41 H 11.113123 9.380833 12.035421 10.449435 11.737693 42 H 9.183013 8.602651 10.339729 9.826517 10.637173 43 H 2.913318 4.307056 4.246296 5.305733 5.284609 44 H 9.819631 8.462305 10.591201 9.341240 10.375255 45 H 1.080781 3.393615 2.125945 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142075 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341835 3.322677 0.000000 34 H 9.886291 2.565251 1.773228 0.000000 35 H 8.152824 3.051508 4.234182 4.681998 0.000000 36 H 9.892001 2.505135 4.715660 4.516767 1.771068 37 H 8.973383 2.479929 4.891432 4.823021 1.768440 38 H 8.688043 4.021713 2.538021 3.479883 3.448042 39 H 10.405978 4.269873 4.487341 4.652015 3.446323 40 H 13.891150 4.515133 6.118418 4.702038 6.468352 41 H 12.874687 5.757695 6.553059 6.206226 5.492543 42 H 11.936077 4.685958 3.633577 2.541754 6.704933 43 H 6.618131 5.157119 4.593329 5.157142 5.899039 44 H 11.396616 6.843624 4.765997 5.174037 7.100772 45 H 4.570971 6.836616 5.865789 6.895558 6.650256 46 H 4.586521 5.539868 4.525066 5.958848 3.686457 47 H 2.666467 8.938914 7.668179 8.969841 8.116831 48 H 2.667200 8.010811 6.718949 8.293422 5.949788 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929496 4.789103 0.000000 39 H 3.046439 4.599177 2.390656 0.000000 40 H 4.994777 6.192352 5.970186 4.938495 0.000000 41 H 4.430779 6.196520 4.715919 2.495081 4.285203 42 H 6.209617 6.989629 4.556357 5.338293 4.225015 43 H 6.830805 5.667532 6.562400 8.233621 9.334860 44 H 7.100691 8.264436 3.741257 4.581357 6.583599 45 H 7.981718 6.759236 7.385286 9.195595 11.159098 46 H 5.409096 4.818882 4.404833 5.906569 9.444307 47 H 9.681159 8.514765 8.760307 10.623410 13.249255 48 H 7.713987 7.088195 6.465830 7.962785 11.861803 41 42 43 44 45 41 H 0.000000 42 H 6.128555 0.000000 43 H 10.391714 7.461019 0.000000 44 H 5.482537 4.154860 9.288117 0.000000 45 H 11.553760 9.165560 2.252268 10.218885 0.000000 46 H 8.366618 8.073767 4.772875 7.742245 4.281011 47 H 13.082153 11.133693 4.696164 11.496008 2.449880 48 H 10.389606 10.275815 6.323415 9.379356 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475631 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896760 0.0622116 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2936494216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538253578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -0.000005 -0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1610 987. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000523 -0.000003434 -0.000002078 2 9 0.000000277 -0.000003691 -0.000001087 3 9 0.000000536 -0.000000257 -0.000000758 4 8 -0.000000109 0.000001332 0.000000705 5 7 -0.000000491 -0.000002100 0.000002779 6 7 0.000000327 0.000000258 -0.000001399 7 7 -0.000000972 -0.000000545 0.000004049 8 7 -0.000001039 -0.000002470 0.000005140 9 7 -0.000000283 0.000005385 0.000000815 10 6 0.000000268 -0.000000138 -0.000000293 11 6 0.000000440 -0.000000598 -0.000001924 12 6 -0.000000284 -0.000001521 0.000001480 13 6 -0.000000077 -0.000000319 -0.000000124 14 6 0.000000797 0.000000844 -0.000003426 15 6 0.000000532 -0.000001087 -0.000001805 16 6 -0.000000056 -0.000002070 -0.000000708 17 6 -0.000000077 0.000001268 -0.000000091 18 6 0.000000052 -0.000000722 -0.000001322 19 6 0.000000832 -0.000001941 -0.000000737 20 6 0.000000035 0.000001343 -0.000000147 21 6 -0.000000882 -0.000002977 0.000003877 22 6 0.000000643 -0.000002480 -0.000001546 23 6 -0.000000331 -0.000000336 -0.000001124 24 6 0.000000416 0.000000720 -0.000000718 25 6 -0.000001548 -0.000000531 0.000005472 26 6 0.000000227 -0.000000002 -0.000000805 27 6 0.000000046 0.000002701 -0.000000677 28 6 0.000000082 0.000001199 -0.000000374 29 6 -0.000000198 0.000003814 0.000000200 30 6 0.000000022 0.000003130 -0.000000068 31 6 -0.000000576 0.000004485 0.000000712 32 1 0.000000597 -0.000001964 -0.000002553 33 1 -0.000000429 -0.000001690 0.000001807 34 1 -0.000000022 -0.000003491 0.000000550 35 1 0.000000642 0.000002348 -0.000002738 36 1 0.000000877 0.000001375 -0.000003383 37 1 0.000001122 0.000000767 -0.000004687 38 1 -0.000000620 0.000001448 0.000001916 39 1 -0.000000119 0.000002655 0.000000386 40 1 0.000000355 -0.000003326 -0.000001383 41 1 -0.000000099 0.000002686 -0.000000066 42 1 -0.000000617 -0.000004621 0.000002998 43 1 0.000000548 -0.000003444 -0.000001667 44 1 -0.000001512 0.000000331 0.000006333 45 1 0.000000309 -0.000001496 -0.000001228 46 1 0.000000005 0.000003129 -0.000000287 47 1 0.000000089 0.000000696 -0.000000452 48 1 -0.000000257 0.000005336 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000075 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= 2.55D-11 DEPred=-3.16D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00126 0.00250 0.00305 0.00332 0.00623 Eigenvalues --- 0.00733 0.01009 0.01377 0.01549 0.01602 Eigenvalues --- 0.01797 0.01880 0.01966 0.02121 0.02136 Eigenvalues --- 0.02180 0.02189 0.02205 0.02227 0.02237 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02304 Eigenvalues --- 0.02314 0.02320 0.02329 0.02350 0.02505 Eigenvalues --- 0.02528 0.02573 0.03136 0.03911 0.04085 Eigenvalues --- 0.04840 0.04951 0.05244 0.05629 0.05677 Eigenvalues --- 0.05773 0.06049 0.06210 0.06498 0.06678 Eigenvalues --- 0.07813 0.08346 0.08556 0.09321 0.12586 Eigenvalues --- 0.14860 0.15388 0.15649 0.15985 0.15997 Eigenvalues --- 0.16001 0.16005 0.16010 0.16019 0.16037 Eigenvalues --- 0.16057 0.16077 0.16177 0.16859 0.17167 Eigenvalues --- 0.18448 0.19842 0.21017 0.21999 0.22292 Eigenvalues --- 0.22874 0.22895 0.23384 0.24081 0.24245 Eigenvalues --- 0.24515 0.24763 0.24953 0.24992 0.25083 Eigenvalues --- 0.25358 0.25840 0.26224 0.27328 0.27590 Eigenvalues --- 0.29202 0.29635 0.29724 0.31170 0.32495 Eigenvalues --- 0.32795 0.33199 0.33836 0.34911 0.34975 Eigenvalues --- 0.35042 0.35110 0.35414 0.35629 0.35887 Eigenvalues --- 0.35942 0.35983 0.36014 0.36039 0.36055 Eigenvalues --- 0.36157 0.36349 0.36490 0.36514 0.36676 Eigenvalues --- 0.37201 0.41784 0.42951 0.43056 0.43593 Eigenvalues --- 0.43966 0.44741 0.45687 0.46197 0.46804 Eigenvalues --- 0.47174 0.47464 0.47839 0.48186 0.48446 Eigenvalues --- 0.48896 0.49345 0.49775 0.50669 0.52904 Eigenvalues --- 0.53694 0.53862 0.56482 0.57187 0.61306 Eigenvalues --- 0.65745 0.66087 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.71249522D-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: 0.50839 0.49161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003818 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 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.284929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575585 2.602845 2 9 0 -3.555524 -0.939210 1.736260 3 9 0 -6.925954 -0.954093 -1.501489 4 8 0 -0.782204 0.310146 -1.217504 5 7 0 -2.177673 1.986193 0.806243 6 7 0 1.561676 -1.046287 0.238707 7 7 0 -1.968587 2.726228 -0.303376 8 7 0 -3.789743 3.459416 0.799842 9 7 0 8.652819 0.785366 -1.743779 10 6 0 -1.501967 -0.187017 -0.117406 11 6 0 -0.865042 -1.549570 0.272169 12 6 0 -1.372002 0.812381 1.051572 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773322 -2.476907 -0.936301 15 6 0 0.490032 -1.368817 0.889340 16 6 0 -3.929121 -0.765153 0.447851 17 6 0 -3.408108 -0.224603 -1.795767 18 6 0 2.653998 -0.937597 1.067522 19 6 0 -5.261121 -0.958821 0.142345 20 6 0 -4.735911 -0.409041 -2.155710 21 6 0 -3.272578 2.426758 1.439585 22 6 0 2.394062 -1.187713 2.387596 23 6 0 -5.639506 -0.773207 -1.175267 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960317 3.596860 -0.258784 26 6 0 5.119906 -0.547946 1.251940 27 6 0 4.023280 -0.240701 -0.870668 28 6 0 6.329637 -0.198255 0.684510 29 6 0 5.228548 0.109707 -1.449174 30 6 0 6.390553 0.133356 -0.673024 31 6 0 7.638648 0.493265 -1.263969 32 1 0 -1.521596 -1.989185 1.023949 33 1 0 -0.327897 1.109796 1.131727 34 1 0 -1.694877 0.379517 1.993348 35 1 0 -0.095315 -2.053734 -1.672949 36 1 0 -1.753101 -2.610039 -1.391968 37 1 0 -0.396273 -3.451816 -0.632674 38 1 0 -1.016354 1.248825 -1.307185 39 1 0 -2.679268 0.054724 -2.541711 40 1 0 -5.972493 -1.239956 0.903169 41 1 0 -5.070487 -0.274777 -3.173321 42 1 0 -3.641634 1.975381 2.345284 43 1 0 3.068412 -1.165615 3.226094 44 1 0 -3.080728 4.355182 -1.014001 45 1 0 5.090447 -0.809593 2.300158 46 1 0 3.118798 -0.260869 -1.459968 47 1 0 7.229055 -0.182716 1.282661 48 1 0 5.277290 0.366071 -2.497568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524671 4.239919 6.278902 0.000000 5 N 4.943224 3.364727 6.042936 2.975235 0.000000 6 N 2.557740 5.332904 8.664678 3.074775 4.847759 7 N 5.856291 4.484854 6.289334 2.842637 1.350046 8 N 7.009563 4.503293 5.883112 4.799258 2.183849 9 N 9.330414 12.811263 15.677454 9.461631 11.191254 10 C 3.789579 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123266 6.343115 2.384226 3.809181 12 C 3.546210 2.881776 6.362777 2.397667 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823628 14 C 3.953801 4.153040 6.363433 2.801217 4.992787 15 C 1.744155 4.155522 7.802878 2.979311 4.287150 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245428 9.918446 4.311113 5.653482 19 C 6.516563 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588561 21 C 5.786582 3.390842 5.781629 4.212140 1.339416 22 C 1.711089 5.990289 10.101597 5.032792 5.785769 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617701 11.062507 5.106278 6.648257 25 C 6.974695 4.991032 6.162935 4.057808 2.083522 26 C 4.695919 8.697743 12.363214 6.455182 7.737904 27 C 4.961599 8.045014 10.990568 4.849372 6.798744 28 C 6.066681 9.968530 13.455875 7.379323 8.784131 29 C 6.276377 9.402507 12.201079 6.018554 7.966193 30 C 6.750103 10.289776 13.386495 7.195565 8.890204 31 C 8.173335 11.677450 14.638268 8.422971 10.142720 32 H 2.790244 2.397227 6.054447 3.295108 4.035030 33 H 3.243303 3.870589 7.397826 2.522840 2.072603 34 H 3.182722 2.295025 6.430907 3.338766 2.055169 35 H 4.383065 4.983765 6.920711 2.503434 5.177222 36 H 4.821984 3.978217 5.432546 3.082298 5.112509 37 H 3.909385 4.680374 7.044870 3.826660 5.900493 38 H 5.133769 4.527409 6.309831 0.971590 2.521697 39 H 6.389510 4.478478 4.487105 2.327577 3.897559 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414545 42 H 5.646886 2.978785 5.845189 4.862386 2.124133 43 H 2.443595 6.793187 11.058125 6.062234 6.581108 44 H 7.928733 5.984977 6.573569 4.656924 3.121043 45 H 4.426278 8.665310 12.604257 6.936555 7.929299 46 H 4.887392 7.431191 10.068730 3.950021 6.183657 47 H 6.765478 10.820591 14.446827 8.406784 9.665282 48 H 7.096328 9.881683 12.314795 6.193478 8.313630 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018114 2.251947 0.000000 9 N 7.587457 10.892931 12.978362 0.000000 10 C 3.201730 2.956233 4.401333 10.330067 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566772 2.419630 3.593833 10.407293 1.543436 13 C 4.633333 3.283986 4.146960 11.748517 1.526391 14 C 2.979855 5.376045 6.881346 10.007325 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074037 4.241498 12.865169 2.558287 17 C 5.432588 3.606503 4.522702 12.103252 2.540017 18 C 1.375469 6.055680 7.805586 6.845281 4.386282 19 C 6.824038 4.961757 4.702986 14.149112 3.846348 20 C 6.767490 4.573745 4.959384 13.448211 3.829148 21 C 6.072410 2.197268 1.320271 12.451629 3.520100 22 C 2.308807 6.449261 7.896595 7.754569 4.738720 23 C 7.343767 5.146056 5.023722 14.388290 4.310675 24 C 2.447194 6.821741 8.732757 5.378979 5.498710 25 C 6.500365 1.320424 1.351861 12.040542 4.057647 26 C 3.733093 7.961529 9.779835 4.820117 6.771601 27 C 2.817654 6.710213 8.804817 4.821593 5.576616 28 C 4.863265 8.853758 10.760748 3.501610 7.872561 29 C 4.198954 7.743241 9.879687 3.502704 6.867422 30 C 5.053797 8.759842 10.810663 2.586403 7.918537 31 C 6.446537 9.909986 11.986054 1.159346 9.237328 32 H 3.318468 4.919015 5.906096 10.903081 2.133281 33 H 3.002776 2.713712 4.197051 9.435414 2.149534 34 H 3.964445 3.294982 3.911355 11.009344 2.193959 35 H 2.723050 5.313466 7.082254 9.197573 2.807672 36 H 4.011505 5.450432 6.766848 10.951517 2.749294 37 H 3.221714 6.383481 7.831531 10.053573 3.485251 38 H 3.782005 2.024129 4.125283 9.690114 1.926924 39 H 5.189274 3.556985 4.898067 11.383616 2.705870 40 H 7.565892 5.763474 5.182584 15.000267 4.704876 41 H 7.498183 5.183088 5.600941 13.838230 4.699006 42 H 6.375153 3.221530 2.147717 13.011154 3.913946 43 H 3.347980 7.278389 8.620435 7.726032 5.746739 44 H 7.231671 2.096506 2.143625 12.286264 4.891619 45 H 4.093633 8.313265 9.966602 5.620304 7.049265 46 H 2.434545 6.011816 8.165488 5.639197 4.812421 47 H 5.827073 9.776200 11.615169 3.481900 8.842565 48 H 4.825738 7.930167 10.131771 3.483992 7.206206 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847733 4.481991 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389915 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858848 5.813937 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431080 5.994751 5.372745 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528298 6.988330 5.287370 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635925 8.274185 6.575668 4.716040 27 C 5.187958 5.823492 7.003824 5.292666 4.105376 28 C 7.332086 7.776333 9.373389 7.633564 5.959291 29 C 6.545844 7.093289 8.268682 6.555612 5.487095 30 C 7.507949 7.980762 9.375651 7.629147 6.285988 31 C 8.879507 9.308887 10.672532 8.926955 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008212 35 H 2.151777 4.155426 3.522553 1.086930 2.716076 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752026 3.734431 39 H 3.712559 3.898034 2.124242 3.552341 4.882934 40 H 5.155587 5.039705 3.415712 5.651998 6.463825 41 H 5.584108 5.719303 3.413945 5.321584 6.972912 42 H 4.942929 2.859630 3.754560 6.230480 5.511270 43 H 4.934082 5.325250 7.128365 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334679 6.778865 8.536788 6.902057 4.844270 46 H 4.531229 5.256138 6.165937 4.509285 3.695566 47 H 8.270659 8.661513 10.351784 8.615401 6.853901 48 H 7.004954 7.550409 8.521512 6.865128 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614468 6.742100 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185163 6.825072 4.135128 4.807208 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881469 7.711510 1.466544 9.225508 9.080087 25 C 4.523834 4.143238 7.337638 5.119456 4.774757 26 C 9.087278 9.062014 2.503306 10.448241 10.429214 27 C 8.078009 7.488765 2.473293 9.367070 8.854553 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392923 8.650071 3.749522 10.663388 10.002937 30 C 10.419182 9.869268 4.258907 11.731120 11.237916 31 C 11.761260 11.082823 5.685944 13.057194 12.439416 32 H 2.761579 3.824065 4.306196 3.977804 4.789458 33 H 4.117273 4.454048 3.617684 5.440106 5.704796 34 H 2.947995 4.202085 4.637312 4.235027 5.204267 35 H 4.566871 3.786213 4.039142 5.583877 4.947040 36 H 3.394644 2.931280 5.316830 4.169753 3.784818 37 H 4.568010 4.564958 4.303036 5.521089 5.514579 38 H 3.952274 2.851349 4.887859 4.999288 4.159762 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345657 4.694973 7.053587 4.010638 5.209785 43 H 7.539527 8.249237 2.209788 8.884447 9.510188 44 H 5.392088 4.657550 8.076715 5.859170 5.171166 45 H 9.207911 9.452209 2.733507 10.575131 10.796876 46 H 7.318965 6.535639 2.657482 8.560233 7.886854 47 H 11.204510 11.073740 4.641905 12.566112 12.451267 48 H 9.732069 8.733703 4.614226 10.944523 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878607 2.532867 9.734279 0.000000 25 C 2.085930 7.652767 5.207253 8.105133 0.000000 26 C 8.906057 3.021463 11.032090 1.398743 9.206069 27 C 8.104452 3.763970 9.682240 1.398495 7.991991 28 C 9.983153 4.400941 12.126405 2.417226 10.079482 29 C 9.272691 4.943522 10.907299 2.417659 8.979688 30 C 10.153763 5.204283 12.074619 2.792578 9.980292 31 C 11.406246 6.607972 13.338710 4.219634 11.089669 32 H 4.768568 4.223064 4.824140 5.677384 5.909249 33 H 3.240418 3.776879 6.089426 4.642045 3.879259 34 H 2.643291 4.396711 5.189315 5.919764 4.126104 35 H 6.313294 4.840973 5.711873 4.818373 6.491327 36 H 5.974599 5.788530 4.304074 6.340349 6.423946 37 H 6.864767 4.694056 5.912769 5.331798 7.509857 38 H 3.744705 5.587402 5.047727 5.585476 3.223570 39 H 4.672181 7.181949 3.363874 7.314770 4.223443 40 H 4.584984 8.497381 2.156068 9.953553 5.815336 41 H 5.640007 9.352900 2.136454 9.738875 5.285539 42 H 1.077141 6.814439 4.892904 8.220910 3.142381 43 H 7.503659 1.076251 9.764927 2.938961 8.436298 44 H 3.126614 8.501051 5.733562 8.715848 1.076988 45 H 9.008592 2.724172 11.278821 2.156087 9.527845 46 H 7.515346 4.023436 8.777895 2.138731 7.299353 47 H 10.822119 5.060441 13.114494 3.397067 10.976546 48 H 9.635759 5.881503 11.055445 3.397677 9.127340 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695710 4.976562 6.799541 6.207681 7.024822 34 H 6.917452 6.425308 8.151055 7.736768 8.517295 35 H 6.166109 4.570949 7.090868 5.751006 6.917348 36 H 7.647268 6.265150 8.686721 7.492912 8.623352 37 H 6.512485 5.468121 7.586731 6.707439 7.675682 38 H 6.887031 5.273249 7.747546 6.349532 7.517227 39 H 8.693797 6.914030 9.572506 7.983121 9.260660 40 H 11.119434 10.201004 12.348091 11.524688 12.538551 41 H 11.113130 9.380830 12.035428 10.449432 11.737695 42 H 9.182981 8.602573 10.339685 9.826433 10.637105 43 H 2.913319 4.307052 4.246295 5.305730 5.284607 44 H 9.819651 8.462247 10.591208 9.341173 10.375222 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341781 3.322683 0.000000 34 H 9.886241 2.565251 1.773227 0.000000 35 H 8.152831 3.051509 4.234174 4.681992 0.000000 36 H 9.892009 2.505137 4.715657 4.516769 1.771068 37 H 8.973414 2.479928 4.891430 4.823016 1.768440 38 H 8.688026 4.021712 2.538029 3.479887 3.448043 39 H 10.405976 4.269860 4.487345 4.652019 3.446326 40 H 13.891137 4.515131 6.118418 4.702040 6.468372 41 H 12.874689 5.757681 6.553064 6.206232 5.492553 42 H 11.936001 4.685965 3.633567 2.541751 6.704949 43 H 6.618128 5.157120 4.593341 5.157133 5.899030 44 H 11.396574 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836612 5.865811 6.895560 6.650233 46 H 4.586521 5.539872 4.524965 5.958772 3.686496 47 H 2.666467 8.938913 7.668174 8.969825 8.116818 48 H 2.667200 8.010816 6.718856 8.293349 5.949819 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789102 0.000000 39 H 3.046417 4.599165 2.390651 0.000000 40 H 4.994802 6.192364 5.970177 4.938494 0.000000 41 H 4.430769 6.196510 4.715911 2.495081 4.285203 42 H 6.209644 6.989640 4.556370 5.338332 4.225043 43 H 6.830802 5.667526 6.562428 8.233628 9.334852 44 H 7.100687 8.264438 3.741263 4.581376 6.583572 45 H 7.981702 6.759212 7.385326 9.195609 11.159096 46 H 5.409125 4.818951 4.404770 5.906550 9.444289 47 H 9.681151 8.514761 8.760330 10.623421 13.249251 48 H 7.714013 7.088259 6.465773 7.962770 11.861786 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391717 7.460991 0.000000 44 H 5.482548 4.154861 9.288139 0.000000 45 H 11.553769 9.165552 2.252273 10.218936 0.000000 46 H 8.366610 8.073673 4.772870 7.742153 4.281011 47 H 13.082163 11.133662 4.696166 11.496034 2.449882 48 H 10.389601 10.275714 6.323410 9.379256 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941351464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543110962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003378 -0.000002095 2 9 0.000000338 -0.000003654 -0.000001138 3 9 0.000000098 -0.000000311 -0.000000954 4 8 -0.000000196 0.000001486 0.000000603 5 7 -0.000000737 -0.000001802 0.000002886 6 7 0.000000566 0.000000241 -0.000001485 7 7 -0.000001010 -0.000000471 0.000004538 8 7 -0.000001442 -0.000002263 0.000005145 9 7 -0.000000383 0.000005426 0.000000875 10 6 -0.000000183 -0.000000362 0.000000052 11 6 0.000000425 -0.000000662 -0.000002100 12 6 -0.000000404 -0.000001734 0.000001344 13 6 -0.000000072 -0.000000441 -0.000000282 14 6 0.000000762 0.000001032 -0.000003295 15 6 0.000000300 -0.000001148 -0.000001656 16 6 0.000000405 -0.000001938 -0.000000920 17 6 0.000000173 0.000001331 0.000000251 18 6 0.000000454 -0.000000585 -0.000001073 19 6 0.000000413 -0.000002031 -0.000000906 20 6 0.000000007 0.000001404 -0.000000338 21 6 -0.000000350 -0.000003487 0.000003572 22 6 0.000000484 -0.000002485 -0.000001774 23 6 0.000000213 -0.000000332 -0.000000552 24 6 0.000000170 0.000000663 -0.000000777 25 6 -0.000001218 -0.000000632 0.000005131 26 6 0.000000050 0.000000020 -0.000000916 27 6 -0.000000066 0.000002543 -0.000000189 28 6 0.000000002 0.000001183 -0.000000200 29 6 -0.000000278 0.000003822 -0.000000056 30 6 -0.000000120 0.000003130 0.000000128 31 6 -0.000000020 0.000004485 0.000000399 32 1 0.000000723 -0.000001966 -0.000002578 33 1 -0.000000395 -0.000001739 0.000001711 34 1 -0.000000038 -0.000003362 0.000000690 35 1 0.000000612 0.000002316 -0.000002738 36 1 0.000000826 0.000001345 -0.000003435 37 1 0.000001144 0.000000732 -0.000004679 38 1 -0.000000483 0.000001466 0.000001906 39 1 -0.000000185 0.000002644 0.000000302 40 1 0.000000425 -0.000003342 -0.000001362 41 1 -0.000000104 0.000002707 -0.000000079 42 1 -0.000000675 -0.000004535 0.000003075 43 1 0.000000433 -0.000003464 -0.000001708 44 1 -0.000001618 0.000000416 0.000006357 45 1 0.000000357 -0.000001433 -0.000001240 46 1 0.000000006 0.000003115 -0.000000387 47 1 0.000000114 0.000000728 -0.000000427 48 1 -0.000000235 0.000005320 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001939 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 0.000000070 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= -4.59D-11 DEPred=-3.28D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00073 0.00211 0.00309 0.00405 0.00617 Eigenvalues --- 0.00743 0.01011 0.01394 0.01546 0.01607 Eigenvalues --- 0.01814 0.01878 0.01962 0.02121 0.02135 Eigenvalues --- 0.02180 0.02190 0.02207 0.02227 0.02237 Eigenvalues --- 0.02241 0.02251 0.02257 0.02286 0.02306 Eigenvalues --- 0.02313 0.02318 0.02329 0.02351 0.02507 Eigenvalues --- 0.02528 0.02575 0.03164 0.03914 0.04097 Eigenvalues --- 0.04815 0.04950 0.05262 0.05629 0.05677 Eigenvalues --- 0.05774 0.06050 0.06231 0.06640 0.06933 Eigenvalues --- 0.07832 0.08342 0.08523 0.09367 0.12784 Eigenvalues --- 0.14945 0.15404 0.15668 0.15989 0.15998 Eigenvalues --- 0.16002 0.16007 0.16010 0.16019 0.16040 Eigenvalues --- 0.16066 0.16091 0.16180 0.16888 0.17174 Eigenvalues --- 0.18532 0.19972 0.21130 0.21989 0.22373 Eigenvalues --- 0.22864 0.23039 0.23414 0.24155 0.24285 Eigenvalues --- 0.24558 0.24760 0.24970 0.25003 0.25085 Eigenvalues --- 0.25351 0.25838 0.26245 0.27384 0.27656 Eigenvalues --- 0.29266 0.29670 0.29812 0.31358 0.32483 Eigenvalues --- 0.32835 0.33192 0.33832 0.34926 0.34976 Eigenvalues --- 0.35043 0.35131 0.35420 0.35688 0.35925 Eigenvalues --- 0.35942 0.35983 0.36023 0.36037 0.36077 Eigenvalues --- 0.36167 0.36355 0.36491 0.36539 0.36712 Eigenvalues --- 0.37562 0.41787 0.42926 0.43081 0.43592 Eigenvalues --- 0.43893 0.44999 0.45782 0.46114 0.46962 Eigenvalues --- 0.47167 0.47461 0.47825 0.48159 0.48436 Eigenvalues --- 0.49167 0.49490 0.50311 0.50676 0.53037 Eigenvalues --- 0.53775 0.54264 0.56462 0.57208 0.61543 Eigenvalues --- 0.65745 0.66110 1.29065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.54558676D-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: 0.55172 0.44828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001914 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 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0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00298 D104 -3.13166 -0.00000 -0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.811590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575570 2.602845 2 9 0 -3.555526 -0.939225 1.736255 3 9 0 -6.925950 -0.954099 -1.501499 4 8 0 -0.782205 0.310160 -1.217496 5 7 0 -2.177684 1.986193 0.806256 6 7 0 1.561679 -1.046284 0.238705 7 7 0 -1.968592 2.726236 -0.303357 8 7 0 -3.789761 3.459408 0.799851 9 7 0 8.652829 0.785335 -1.743788 10 6 0 -1.501969 -0.187011 -0.117401 11 6 0 -0.865040 -1.549564 0.272167 12 6 0 -1.372010 0.812382 1.051582 13 6 0 -2.968245 -0.396561 -0.486173 14 6 0 -0.773318 -2.476895 -0.936307 15 6 0 0.490035 -1.368809 0.889338 16 6 0 -3.929121 -0.765161 0.447847 17 6 0 -3.408107 -0.224593 -1.795766 18 6 0 2.654000 -0.937591 1.067520 19 6 0 -5.261120 -0.958832 0.142337 20 6 0 -4.735909 -0.409033 -2.155713 21 6 0 -3.272596 2.426747 1.439591 22 6 0 2.394063 -1.187699 2.387595 23 6 0 -5.639503 -0.773211 -1.175274 24 6 0 3.949917 -0.572970 0.485796 25 6 0 -2.960328 3.596863 -0.258768 26 6 0 5.119905 -0.547921 1.251943 27 6 0 4.023291 -0.240732 -0.870678 28 6 0 6.329638 -0.198238 0.684512 29 6 0 5.228561 0.109667 -1.449185 30 6 0 6.390560 0.133341 -0.673029 31 6 0 7.638657 0.493241 -1.263977 32 1 0 -1.521592 -1.989184 1.023946 33 1 0 -0.327906 1.109800 1.131740 34 1 0 -1.694887 0.379513 1.993355 35 1 0 -0.095314 -2.053717 -1.672954 36 1 0 -1.753098 -2.610030 -1.391972 37 1 0 -0.396264 -3.451804 -0.632684 38 1 0 -1.016355 1.248839 -1.307171 39 1 0 -2.679267 0.054744 -2.541707 40 1 0 -5.972492 -1.239976 0.903158 41 1 0 -5.070483 -0.274763 -3.173324 42 1 0 -3.641657 1.975363 2.345284 43 1 0 3.068412 -1.165599 3.226094 44 1 0 -3.080736 4.355189 -1.013981 45 1 0 5.090442 -0.809541 2.300168 46 1 0 3.118812 -0.260918 -1.459984 47 1 0 7.229052 -0.182679 1.282668 48 1 0 5.277307 0.366007 -2.497586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719018 4.673653 0.000000 4 O 4.524663 4.239919 6.278902 0.000000 5 N 4.943215 3.364731 6.042937 2.975234 0.000000 6 N 2.557740 5.332908 8.664679 3.074777 4.847769 7 N 5.856279 4.484861 6.289341 2.842637 1.350046 8 N 7.009556 4.503297 5.883106 4.799254 2.183849 9 N 9.330414 12.811274 15.677459 9.461641 11.191282 10 C 3.789574 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123264 6.343115 2.384225 3.809181 12 C 3.546202 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823628 14 C 3.953805 4.153035 6.363430 2.801218 4.992787 15 C 1.744155 4.155523 7.802879 2.979309 4.287151 16 C 5.207230 1.352726 3.580032 3.719242 3.281149 17 C 6.196123 3.606606 3.604718 2.741481 3.629329 18 C 2.534165 6.245432 9.918447 4.311112 5.653490 19 C 6.516564 2.334526 2.339633 4.849759 4.315268 20 C 7.348905 4.101441 2.349760 4.126652 4.588559 21 C 5.786576 3.390845 5.781620 4.212137 1.339416 22 C 1.711089 5.990291 10.101598 5.032787 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617707 11.062508 5.106281 6.648271 25 C 6.974685 4.991038 6.162937 4.057806 2.083522 26 C 4.695918 8.697745 12.363214 6.455179 7.737905 27 C 4.961599 8.045026 10.990573 4.849387 6.798779 28 C 6.066680 9.968534 13.455875 7.379323 8.784138 29 C 6.276377 9.402520 12.201085 6.018570 7.966230 30 C 6.750104 10.289785 13.386499 7.195574 8.890228 31 C 8.173336 11.677461 14.638272 8.422981 10.142747 32 H 2.790245 2.397224 6.054450 3.295108 4.035030 33 H 3.243291 3.870590 7.397825 2.522840 2.072603 34 H 3.182716 2.295026 6.430906 3.338766 2.055168 35 H 4.383069 4.983760 6.920704 2.503433 5.177221 36 H 4.821987 3.978209 5.432542 3.082302 5.112509 37 H 3.909392 4.680370 7.044869 3.826661 5.900493 38 H 5.133759 4.527412 6.309835 0.971590 2.521696 39 H 6.389507 4.478478 4.487105 2.327577 3.897555 40 H 6.933895 2.574146 2.602535 5.817144 4.981779 41 H 8.296690 5.180788 2.588291 4.749392 5.414541 42 H 5.646884 2.978784 5.845175 4.862382 2.124133 43 H 2.443595 6.793189 11.058126 6.062228 6.581105 44 H 7.928721 5.984985 6.573575 4.656922 3.121043 45 H 4.426277 8.665308 12.604255 6.936546 7.929285 46 H 4.887394 7.431206 10.068738 3.950047 6.183706 47 H 6.765477 10.820593 14.446826 8.406781 9.665281 48 H 7.096329 9.881699 12.314803 6.193500 8.313679 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018124 2.251947 0.000000 9 N 7.587458 10.892958 12.978398 0.000000 10 C 3.201734 2.956235 4.401331 10.330079 0.000000 11 C 2.478584 4.453259 5.824280 10.005282 1.553703 12 C 3.566783 2.419630 3.593833 10.407316 1.543436 13 C 4.633336 3.283990 4.146956 11.748525 1.526391 14 C 2.979851 5.376047 6.881342 10.007318 2.538722 15 C 1.294515 4.923085 6.452623 8.843354 2.525520 16 C 5.501969 4.074044 4.241498 12.865177 2.558287 17 C 5.432589 3.606505 4.522693 12.103258 2.540017 18 C 1.375469 6.055683 7.805595 6.845281 4.386285 19 C 6.824040 4.961765 4.702984 14.149119 3.846347 20 C 6.767492 4.573748 4.959373 13.448216 3.829148 21 C 6.072421 2.197268 1.320271 12.451663 3.520096 22 C 2.308807 6.449254 7.896595 7.754569 4.738718 23 C 7.343769 5.146062 5.023716 14.388296 4.310675 24 C 2.447194 6.821750 8.732773 5.378980 5.498716 25 C 6.500372 1.320424 1.351861 12.040573 4.057646 26 C 3.733093 7.961523 9.779838 4.820118 6.771601 27 C 2.817654 6.710247 8.804856 4.821594 5.576630 28 C 4.863265 8.853759 10.760758 3.501610 7.872563 29 C 4.198954 7.743278 9.879730 3.502704 6.867437 30 C 5.053797 8.759863 10.810691 2.586403 7.918546 31 C 6.446538 9.910010 11.986087 1.159346 9.237339 32 H 3.318468 4.919017 5.906095 10.903081 2.133281 33 H 3.002789 2.713710 4.197052 9.435441 2.149534 34 H 3.964457 3.294982 3.911355 11.009367 2.193959 35 H 2.723048 5.313466 7.082249 9.197568 2.807671 36 H 4.011503 5.450436 6.766843 10.951511 2.749294 37 H 3.221706 6.383483 7.831528 10.053557 3.485251 38 H 3.782008 2.024129 4.125280 9.690129 1.926925 39 H 5.189275 3.556985 4.898055 11.383622 2.705870 40 H 7.565894 5.763482 5.182585 15.000274 4.704875 41 H 7.498184 5.183091 5.600928 13.838233 4.699006 42 H 6.375165 3.221530 2.147717 13.011190 3.913942 43 H 3.347980 7.278380 8.620435 7.726033 5.746737 44 H 7.231677 2.096507 2.143625 12.286295 4.891620 45 H 4.093634 8.313244 9.966588 5.620304 7.049260 46 H 2.434544 6.011868 8.165541 5.639197 4.812443 47 H 5.827074 9.776192 11.615170 3.481900 8.842565 48 H 4.825737 7.930219 10.131828 3.483992 7.206226 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889663 3.057469 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659337 4.389923 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858843 5.813938 20 C 4.709462 4.805663 2.431492 4.633048 6.124050 21 C 4.792729 2.523679 3.431074 5.994747 5.372748 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161338 6.495275 24 C 4.917640 5.528311 6.988334 5.287367 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146773 6.635927 8.274185 6.575671 4.716041 27 C 5.187958 5.823522 7.003835 5.292653 4.105376 28 C 7.332087 7.776341 9.373391 7.633564 5.959291 29 C 6.545844 7.093319 8.268693 6.555600 5.487095 30 C 7.507949 7.980782 9.375658 7.629141 6.285989 31 C 8.879508 9.308909 10.672540 8.926948 7.694596 32 H 1.090641 2.805692 2.628633 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621315 34 H 2.715229 1.085615 2.893404 4.194195 3.008217 35 H 2.151777 4.155427 3.522549 1.086930 2.716077 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727809 38 H 3.216872 2.425016 2.681652 3.752027 3.734428 39 H 3.712561 3.898033 2.124242 3.552344 4.882934 40 H 5.155585 5.039705 3.415712 5.651992 6.463825 41 H 5.584109 5.719301 3.413945 5.321585 6.972913 42 H 4.942926 2.859630 3.754551 6.230474 5.511274 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436583 4.442722 4.782298 7.211629 7.009792 45 H 6.334681 6.778856 8.536784 6.902066 4.844272 46 H 4.531229 5.256179 6.165953 4.509264 3.695566 47 H 8.270660 8.661514 10.351784 8.615405 6.853902 48 H 7.004953 7.550448 8.521527 6.865111 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614471 6.742101 0.000000 19 C 1.380241 2.780109 7.969037 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406297 4.185153 6.825083 4.135123 4.807197 22 C 6.627505 7.217566 1.368473 7.980939 8.490257 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881474 7.711512 1.466544 9.225511 9.080089 25 C 4.523838 4.143234 7.337642 5.119461 4.774755 26 C 9.087279 9.062012 2.503306 10.448241 10.429212 27 C 8.078019 7.488773 2.473293 9.367078 8.854559 28 C 10.277137 10.048689 3.768772 11.628332 11.426181 29 C 9.392933 8.650080 3.749522 10.663397 10.002944 30 C 10.419189 9.869273 4.258907 11.731126 11.237920 31 C 11.761268 11.082829 5.685944 13.057201 12.439420 32 H 2.761579 3.824069 4.306196 3.977804 4.789461 33 H 4.117273 4.454047 3.617693 5.440106 5.704795 34 H 2.947995 4.202083 4.637322 4.235027 5.204265 35 H 4.566865 3.786209 4.039142 5.583870 4.947036 36 H 3.394637 2.931283 5.316829 4.169746 3.784818 37 H 4.568006 4.564959 4.303031 5.521086 5.514580 38 H 3.952277 2.851351 4.887857 4.999292 4.159765 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633355 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694959 7.053600 4.010627 5.209769 43 H 7.539528 8.249235 2.209788 8.884448 9.510187 44 H 5.392095 4.657549 8.076718 5.859178 5.171166 45 H 9.207909 9.452205 2.733507 10.575129 10.796872 46 H 7.318978 6.535652 2.657482 8.560244 7.886864 47 H 11.204510 11.073738 4.641905 12.566112 12.451265 48 H 9.732083 8.733715 4.614226 10.944534 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762300 8.797956 0.000000 24 C 7.878625 2.532867 9.734281 0.000000 25 C 2.085930 7.652763 5.207255 8.105145 0.000000 26 C 8.906062 3.021462 11.032090 1.398743 9.206066 27 C 8.104490 3.763970 9.682247 1.398494 7.992027 28 C 9.983165 4.400940 12.126406 2.417226 10.079486 29 C 9.272732 4.943523 10.907306 2.417659 8.979728 30 C 10.153791 5.204283 12.074623 2.792578 9.980316 31 C 11.406278 6.607973 13.338715 4.219634 11.089698 32 H 4.768566 4.223064 4.824143 5.677383 5.909250 33 H 3.240420 3.776876 6.089426 4.642061 3.879258 34 H 2.643291 4.396714 5.189314 5.919778 4.126104 35 H 6.313289 4.840975 5.711867 4.818372 6.491324 36 H 5.974593 5.788531 4.304070 6.340347 6.423946 37 H 6.864764 4.694058 5.912768 5.331789 7.509856 38 H 3.744702 5.587394 5.047731 5.585479 3.223568 39 H 4.672170 7.181947 3.363874 7.314771 4.223436 40 H 4.584982 8.497383 2.156068 9.953556 5.815343 41 H 5.639994 9.352899 2.136455 9.738876 5.285534 42 H 1.077141 6.814446 4.892890 8.220930 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436292 44 H 3.126614 8.501045 5.733567 8.715857 1.076988 45 H 9.008582 2.724170 11.278818 2.156087 9.527825 46 H 7.515396 4.023437 8.777904 2.138731 7.299406 47 H 10.822123 5.060440 13.114493 3.397067 10.976540 48 H 9.635811 5.881504 11.055455 3.397677 9.127397 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114933 8.060057 7.489067 8.365823 33 H 5.695712 4.976598 6.799549 6.207718 7.024846 34 H 6.917457 6.425336 8.151065 7.736797 8.517316 35 H 6.166113 4.570937 7.090871 5.750995 6.917344 36 H 7.647270 6.265140 8.686722 7.492902 8.623348 37 H 6.512486 5.468097 7.586729 6.707414 7.675668 38 H 6.887024 5.273270 7.747544 6.349555 7.517238 39 H 8.693795 6.914038 9.572505 7.983129 9.260664 40 H 11.119436 10.201012 12.348093 11.524697 12.538558 41 H 11.113128 9.380834 12.035427 10.449437 11.737697 42 H 9.182991 8.602611 10.339701 9.826473 10.637135 43 H 2.913317 4.307054 4.246294 5.305731 5.284607 44 H 9.819644 8.462283 10.591209 9.341214 10.375245 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341807 3.322681 0.000000 34 H 9.886263 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234177 4.681993 0.000000 36 H 9.892004 2.505136 4.715658 4.516768 1.771068 37 H 8.973398 2.479928 4.891431 4.823017 1.768440 38 H 8.688040 4.021712 2.538028 3.479886 3.448042 39 H 10.405981 4.269864 4.487344 4.652017 3.446325 40 H 13.891145 4.515131 6.118418 4.702039 6.468365 41 H 12.874692 5.757685 6.553062 6.206230 5.492549 42 H 11.936035 4.685962 3.633570 2.541752 6.704944 43 H 6.618128 5.157120 4.593336 5.157135 5.899033 44 H 11.396602 6.843621 4.765999 5.174036 7.100780 45 H 4.570971 6.836614 5.865798 6.895554 6.650243 46 H 4.586521 5.539870 4.525016 5.958808 3.686474 47 H 2.666467 8.938914 7.668175 8.969829 8.116824 48 H 2.667200 8.010814 6.718903 8.293384 5.949802 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789102 0.000000 39 H 3.046424 4.599169 2.390652 0.000000 40 H 4.994793 6.192359 5.970180 4.938494 0.000000 41 H 4.430771 6.196513 4.715914 2.495081 4.285203 42 H 6.209635 6.989636 4.556366 5.338319 4.225035 43 H 6.830803 5.667529 6.562418 8.233625 9.334854 44 H 7.100689 8.264438 3.741262 4.581371 6.583582 45 H 7.981710 6.759224 7.385309 9.195603 11.159095 46 H 5.409109 4.818915 4.404807 5.906563 9.444300 47 H 9.681155 8.514764 8.760323 10.623418 13.249252 48 H 7.713998 7.088226 6.465807 7.962782 11.861797 41 42 43 44 45 41 H 0.000000 42 H 6.128591 0.000000 43 H 10.391716 7.460999 0.000000 44 H 5.482546 4.154861 9.288130 0.000000 45 H 11.553765 9.165548 2.252269 10.218912 0.000000 46 H 8.366617 8.073720 4.772872 7.742207 4.281011 47 H 13.082160 11.133671 4.696164 11.496025 2.449881 48 H 10.389609 10.275764 6.323412 9.379315 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937655608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539415089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000543 -0.000003403 -0.000002113 2 9 0.000000381 -0.000003674 -0.000000979 3 9 0.000000333 -0.000000280 -0.000000858 4 8 -0.000000165 0.000001416 0.000000606 5 7 -0.000000600 -0.000001975 0.000002982 6 7 0.000000269 0.000000202 -0.000001344 7 7 -0.000000991 -0.000000176 0.000003836 8 7 -0.000001087 -0.000002506 0.000005057 9 7 -0.000000396 0.000005432 0.000000885 10 6 0.000000169 -0.000000332 -0.000000145 11 6 0.000000561 -0.000000680 -0.000001942 12 6 -0.000000245 -0.000002002 0.000001356 13 6 0.000000154 -0.000000293 -0.000000289 14 6 0.000000797 0.000001031 -0.000003319 15 6 0.000000562 -0.000001057 -0.000001822 16 6 0.000000137 -0.000002036 -0.000000619 17 6 -0.000000146 0.000001329 -0.000000189 18 6 0.000000220 -0.000000587 -0.000001414 19 6 0.000000299 -0.000002010 -0.000000985 20 6 0.000000010 0.000001359 -0.000000176 21 6 -0.000001018 -0.000002964 0.000003822 22 6 0.000000499 -0.000002545 -0.000001565 23 6 0.000000115 -0.000000285 -0.000000863 24 6 0.000000206 0.000000689 -0.000000843 25 6 -0.000001360 -0.000000645 0.000005455 26 6 0.000000266 0.000000004 -0.000000818 27 6 0.000000052 0.000002647 -0.000000455 28 6 0.000000081 0.000001217 -0.000000427 29 6 -0.000000145 0.000003847 0.000000118 30 6 -0.000000146 0.000003148 0.000000047 31 6 -0.000000274 0.000004419 0.000000527 32 1 0.000000658 -0.000001974 -0.000002561 33 1 -0.000000359 -0.000001691 0.000001715 34 1 -0.000000102 -0.000003414 0.000000777 35 1 0.000000603 0.000002311 -0.000002728 36 1 0.000000799 0.000001344 -0.000003445 37 1 0.000001125 0.000000759 -0.000004677 38 1 -0.000000557 0.000001455 0.000001966 39 1 -0.000000147 0.000002629 0.000000349 40 1 0.000000421 -0.000003331 -0.000001335 41 1 -0.000000055 0.000002684 0.000000003 42 1 -0.000000606 -0.000004570 0.000003080 43 1 0.000000548 -0.000003463 -0.000001577 44 1 -0.000001562 0.000000302 0.000006397 45 1 0.000000340 -0.000001494 -0.000001193 46 1 -0.000000001 0.000003140 -0.000000334 47 1 0.000000084 0.000000682 -0.000000420 48 1 -0.000000271 0.000005343 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006397 RMS 0.000001938 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 0.000000043 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= 1.14D-11 DEPred=-1.81D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00103 0.00258 0.00301 0.00335 0.00618 Eigenvalues --- 0.00730 0.01011 0.01373 0.01554 0.01602 Eigenvalues --- 0.01799 0.01882 0.01966 0.02121 0.02136 Eigenvalues --- 0.02180 0.02189 0.02205 0.02225 0.02237 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02305 Eigenvalues --- 0.02315 0.02324 0.02329 0.02351 0.02501 Eigenvalues --- 0.02528 0.02576 0.03138 0.03907 0.04098 Eigenvalues --- 0.04847 0.04948 0.05238 0.05634 0.05676 Eigenvalues --- 0.05774 0.06047 0.06198 0.06469 0.06629 Eigenvalues --- 0.07773 0.08345 0.08570 0.09318 0.12573 Eigenvalues --- 0.14817 0.15374 0.15642 0.15982 0.15996 Eigenvalues --- 0.16001 0.16006 0.16010 0.16023 0.16038 Eigenvalues --- 0.16053 0.16081 0.16179 0.16867 0.17172 Eigenvalues --- 0.18430 0.19837 0.20879 0.21994 0.22289 Eigenvalues --- 0.22858 0.22875 0.23391 0.24077 0.24244 Eigenvalues --- 0.24510 0.24766 0.24954 0.24988 0.25081 Eigenvalues --- 0.25369 0.25853 0.26238 0.27293 0.27560 Eigenvalues --- 0.29205 0.29624 0.29740 0.31105 0.32509 Eigenvalues --- 0.32750 0.33180 0.33815 0.34916 0.34976 Eigenvalues --- 0.35040 0.35113 0.35426 0.35635 0.35899 Eigenvalues --- 0.35941 0.35985 0.36016 0.36034 0.36060 Eigenvalues --- 0.36158 0.36365 0.36487 0.36541 0.36672 Eigenvalues --- 0.37206 0.41752 0.42953 0.43090 0.43610 Eigenvalues --- 0.43963 0.44737 0.45668 0.46220 0.46817 Eigenvalues --- 0.47186 0.47473 0.47832 0.48191 0.48468 Eigenvalues --- 0.49062 0.49334 0.49894 0.50637 0.52931 Eigenvalues --- 0.53728 0.53956 0.56500 0.57165 0.61151 Eigenvalues --- 0.65837 0.66225 1.29003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.33717212D-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: 0.50533 0.49467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 -0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86563 -0.00000 -0.00000 0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 -0.00000 0.00000 1.87185 A10 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 -0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 0.00000 1.93799 A16 1.94748 0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 -0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 -0.00000 0.00000 -0.00000 1.88961 A25 1.95391 0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 -0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 0.00000 1.89830 A35 1.89543 0.00000 -0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 -0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04799 A41 2.15997 -0.00000 -0.00000 0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 -0.00000 0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13778 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05225 0.00000 0.00001 0.00000 0.00001 -3.05224 D90 0.08924 0.00000 0.00001 0.00000 0.00001 0.08925 D91 0.09307 0.00000 0.00001 0.00000 0.00001 0.09309 D92 -3.04862 0.00000 0.00001 0.00000 0.00001 -3.04861 D93 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 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3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.137824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575575 2.602846 2 9 0 -3.555525 -0.939220 1.736257 3 9 0 -6.925951 -0.954098 -1.501495 4 8 0 -0.782205 0.310155 -1.217498 5 7 0 -2.177680 1.986194 0.806250 6 7 0 1.561678 -1.046285 0.238706 7 7 0 -1.968589 2.726234 -0.303364 8 7 0 -3.789755 3.459411 0.799844 9 7 0 8.652825 0.785347 -1.743785 10 6 0 -1.501968 -0.187013 -0.117402 11 6 0 -0.865041 -1.549566 0.272169 12 6 0 -1.372008 0.812382 1.051578 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773319 -2.476899 -0.936303 15 6 0 0.490034 -1.368812 0.889339 16 6 0 -3.929121 -0.765158 0.447849 17 6 0 -3.408108 -0.224597 -1.795766 18 6 0 2.654000 -0.937593 1.067521 19 6 0 -5.261120 -0.958829 0.142340 20 6 0 -4.735910 -0.409036 -2.155711 21 6 0 -3.272590 2.426752 1.439587 22 6 0 2.394063 -1.187704 2.387596 23 6 0 -5.639504 -0.773210 -1.175271 24 6 0 3.949916 -0.572971 0.485797 25 6 0 -2.960323 3.596862 -0.258776 26 6 0 5.119906 -0.547935 1.251941 27 6 0 4.023286 -0.240717 -0.870673 28 6 0 6.329638 -0.198249 0.684510 29 6 0 5.228555 0.109686 -1.449180 30 6 0 6.390558 0.133347 -0.673027 31 6 0 7.638654 0.493250 -1.263974 32 1 0 -1.521594 -1.989184 1.023948 33 1 0 -0.327903 1.109799 1.131736 34 1 0 -1.694885 0.379515 1.993352 35 1 0 -0.095314 -2.053724 -1.672951 36 1 0 -1.753099 -2.610034 -1.391970 37 1 0 -0.396268 -3.451809 -0.632678 38 1 0 -1.016354 1.248834 -1.307176 39 1 0 -2.679267 0.054737 -2.541708 40 1 0 -5.972492 -1.239970 0.903163 41 1 0 -5.070484 -0.274769 -3.173322 42 1 0 -3.641651 1.975369 2.345281 43 1 0 3.068413 -1.165605 3.226094 44 1 0 -3.080731 4.355187 -1.013991 45 1 0 5.090445 -0.809568 2.300163 46 1 0 3.118805 -0.260893 -1.459976 47 1 0 7.229055 -0.182700 1.282664 48 1 0 5.277299 0.366038 -2.497578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524666 4.239919 6.278902 0.000000 5 N 4.943219 3.364730 6.042937 2.975234 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847766 7 N 5.856283 4.484860 6.289341 2.842637 1.350046 8 N 7.009560 4.503297 5.883107 4.799255 2.183849 9 N 9.330414 12.811270 15.677457 9.461637 11.191272 10 C 3.789576 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123264 6.343115 2.384225 3.809181 12 C 3.546205 2.881777 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953803 4.153036 6.363431 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979309 4.287151 16 C 5.207230 1.352726 3.580032 3.719242 3.281148 17 C 6.196124 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245431 9.918447 4.311113 5.653488 19 C 6.516564 2.334526 2.339633 4.849759 4.315268 20 C 7.348905 4.101441 2.349760 4.126653 4.588560 21 C 5.786579 3.390845 5.781622 4.212137 1.339416 22 C 1.711089 5.990291 10.101597 5.032789 5.785768 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617705 11.062508 5.106279 6.648266 25 C 6.974689 4.991038 6.162937 4.057806 2.083522 26 C 4.695918 8.697745 12.363214 6.455181 7.737907 27 C 4.961599 8.045021 10.990571 4.849380 6.798763 28 C 6.066680 9.968533 13.455875 7.379324 8.784138 29 C 6.276377 9.402514 12.201082 6.018563 7.966214 30 C 6.750103 10.289781 13.386497 7.195570 8.890219 31 C 8.173336 11.677456 14.638270 8.422977 10.142737 32 H 2.790245 2.397224 6.054449 3.295108 4.035030 33 H 3.243295 3.870590 7.397825 2.522840 2.072603 34 H 3.182720 2.295026 6.430906 3.338766 2.055168 35 H 4.383067 4.983761 6.920707 2.503433 5.177221 36 H 4.821986 3.978211 5.432543 3.082300 5.112509 37 H 3.909390 4.680370 7.044869 3.826661 5.900493 38 H 5.133762 4.527411 6.309834 0.971590 2.521695 39 H 6.389509 4.478478 4.487105 2.327577 3.897556 40 H 6.933895 2.574146 2.602535 5.817144 4.981779 41 H 8.296691 5.180788 2.588291 4.749392 5.414542 42 H 5.646887 2.978784 5.845177 4.862383 2.124133 43 H 2.443595 6.793189 11.058126 6.062230 6.581107 44 H 7.928726 5.984984 6.573575 4.656922 3.121043 45 H 4.426277 8.665310 12.604256 6.936551 7.929294 46 H 4.887393 7.431199 10.068734 3.950034 6.183683 47 H 6.765477 10.820593 14.446827 8.406783 9.665285 48 H 7.096329 9.881692 12.314799 6.193490 8.313658 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018120 2.251947 0.000000 9 N 7.587458 10.892947 12.978385 0.000000 10 C 3.201733 2.956234 4.401331 10.330074 0.000000 11 C 2.478584 4.453259 5.824280 10.005282 1.553703 12 C 3.566780 2.419630 3.593833 10.407308 1.543436 13 C 4.633335 3.283990 4.146957 11.748522 1.526391 14 C 2.979852 5.376047 6.881343 10.007321 2.538722 15 C 1.294515 4.923085 6.452622 8.843354 2.525520 16 C 5.501968 4.074043 4.241498 12.865174 2.558287 17 C 5.432589 3.606505 4.522694 12.103255 2.540017 18 C 1.375469 6.055681 7.805592 6.845281 4.386284 19 C 6.824039 4.961764 4.702985 14.149116 3.846347 20 C 6.767491 4.573748 4.959375 13.448214 3.829148 21 C 6.072417 2.197268 1.320271 12.451651 3.520097 22 C 2.308807 6.449256 7.896597 7.754569 4.738719 23 C 7.343768 5.146062 5.023717 14.388293 4.310675 24 C 2.447194 6.821746 8.732768 5.378980 5.498714 25 C 6.500369 1.320424 1.351861 12.040560 4.057646 26 C 3.733093 7.961527 9.779840 4.820118 6.771601 27 C 2.817654 6.710231 8.804839 4.821594 5.576624 28 C 4.863265 8.853760 10.760757 3.501611 7.872563 29 C 4.198954 7.743261 9.879711 3.502704 6.867431 30 C 5.053797 8.759854 10.810681 2.586403 7.918542 31 C 6.446538 9.910000 11.986075 1.159346 9.237335 32 H 3.318468 4.919017 5.906095 10.903081 2.133281 33 H 3.002785 2.713710 4.197052 9.435432 2.149534 34 H 3.964453 3.294982 3.911355 11.009359 2.193959 35 H 2.723048 5.313466 7.082250 9.197570 2.807671 36 H 4.011504 5.450435 6.766844 10.951513 2.749294 37 H 3.221709 6.383483 7.831528 10.053563 3.485251 38 H 3.782007 2.024129 4.125280 9.690123 1.926925 39 H 5.189275 3.556985 4.898057 11.383620 2.705870 40 H 7.565893 5.763481 5.182585 15.000271 4.704875 41 H 7.498184 5.183091 5.600930 13.838231 4.699006 42 H 6.375161 3.221530 2.147717 13.011178 3.913943 43 H 3.347980 7.278383 8.620436 7.726032 5.746738 44 H 7.231674 2.096506 2.143625 12.286281 4.891619 45 H 4.093633 8.313255 9.966599 5.620304 7.049263 46 H 2.434545 6.011843 8.165516 5.639197 4.812433 47 H 5.827073 9.776197 11.615174 3.481900 8.842566 48 H 4.825738 7.930195 10.131803 3.483992 7.206217 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847730 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389921 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858844 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792730 2.523679 3.431075 5.994748 5.372747 22 C 3.902273 4.468621 6.135047 4.768924 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528307 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635929 8.274185 6.575669 4.716040 27 C 5.187958 5.823510 7.003830 5.292659 4.105376 28 C 7.332086 7.776340 9.373391 7.633563 5.959291 29 C 6.545844 7.093307 8.268688 6.555605 5.487095 30 C 7.507949 7.980775 9.375655 7.629143 6.285988 31 C 8.879508 9.308902 10.672537 8.926950 7.694596 32 H 1.090641 2.805692 2.628632 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085615 2.893404 4.194195 3.008216 35 H 2.151777 4.155427 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216872 2.425016 2.681651 3.752027 3.734428 39 H 3.712561 3.898033 2.124242 3.552344 4.882934 40 H 5.155585 5.039705 3.415712 5.651993 6.463825 41 H 5.584109 5.719302 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754553 6.230475 5.511273 43 H 4.934081 5.325250 7.128365 5.814116 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334680 6.778863 8.536787 6.902060 4.844271 46 H 4.531229 5.256161 6.165945 4.509274 3.695566 47 H 8.270660 8.661516 10.351785 8.615402 6.853902 48 H 7.004954 7.550431 8.521520 6.865118 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185155 6.825080 4.135124 4.807199 22 C 6.627505 7.217567 1.368473 7.980939 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711511 1.466544 9.225510 9.080088 25 C 4.523838 4.143235 7.337641 5.119461 4.774756 26 C 9.087279 9.062013 2.503305 10.448241 10.429213 27 C 8.078014 7.488769 2.473293 9.367074 8.854556 28 C 10.277136 10.048689 3.768772 11.628332 11.426182 29 C 9.392928 8.650076 3.749522 10.663393 10.002940 30 C 10.419186 9.869271 4.258907 11.731124 11.237918 31 C 11.761265 11.082826 5.685944 13.057198 12.439419 32 H 2.761579 3.824068 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617690 5.440106 5.704795 34 H 2.947995 4.202083 4.637319 4.235026 5.204265 35 H 4.566866 3.786210 4.039142 5.583872 4.947037 36 H 3.394638 2.931282 5.316829 4.169748 3.784818 37 H 4.568007 4.564959 4.303033 5.521086 5.514579 38 H 3.952276 2.851351 4.887858 4.999291 4.159764 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345651 4.694962 7.053597 4.010629 5.209772 43 H 7.539528 8.249236 2.209788 8.884448 9.510188 44 H 5.392094 4.657549 8.076717 5.859177 5.171167 45 H 9.207910 9.452207 2.733507 10.575130 10.796874 46 H 7.318972 6.535646 2.657482 8.560238 7.886859 47 H 11.204511 11.073740 4.641905 12.566112 12.451266 48 H 9.732077 8.733709 4.614226 10.944529 10.048978 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762302 8.797956 0.000000 24 C 7.878619 2.532867 9.734280 0.000000 25 C 2.085930 7.652765 5.207255 8.105140 0.000000 26 C 8.906063 3.021462 11.032090 1.398743 9.206069 27 C 8.104474 3.763970 9.682244 1.398494 7.992010 28 C 9.983164 4.400940 12.126406 2.417226 10.079486 29 C 9.272715 4.943522 10.907302 2.417659 8.979710 30 C 10.153781 5.204283 12.074621 2.792578 9.980306 31 C 11.406267 6.607973 13.338713 4.219634 11.089686 32 H 4.768567 4.223064 4.824142 5.677383 5.909250 33 H 3.240420 3.776878 6.089426 4.642056 3.879258 34 H 2.643291 4.396714 5.189313 5.919774 4.126104 35 H 6.313290 4.840974 5.711869 4.818372 6.491324 36 H 5.974594 5.788531 4.304071 6.340348 6.423945 37 H 6.864764 4.694057 5.912768 5.331792 7.509856 38 H 3.744702 5.587397 5.047730 5.585478 3.223568 39 H 4.672172 7.181948 3.363874 7.314771 4.223437 40 H 4.584982 8.497383 2.156068 9.953555 5.815342 41 H 5.639997 9.352900 2.136455 9.738875 5.285535 42 H 1.077141 6.814445 4.892892 8.220925 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436295 44 H 3.126614 8.501047 5.733567 8.715853 1.076988 45 H 9.008591 2.724171 11.278820 2.156087 9.527836 46 H 7.515373 4.023436 8.777899 2.138731 7.299381 47 H 10.822126 5.060440 13.114494 3.397067 10.976546 48 H 9.635788 5.881503 11.055450 3.397677 9.127370 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695714 4.976583 6.799548 6.207704 7.024838 34 H 6.917458 6.425325 8.151064 7.736786 8.517309 35 H 6.166110 4.570942 7.090869 5.751000 6.917345 36 H 7.647268 6.265144 8.686720 7.492906 8.623349 37 H 6.512484 5.468108 7.586728 6.707425 7.675673 38 H 6.887028 5.273260 7.747546 6.349545 7.517234 39 H 8.693796 6.914034 9.572505 7.983126 9.260663 40 H 11.119436 10.201008 12.348093 11.524693 12.538555 41 H 11.113129 9.380832 12.035427 10.449435 11.737696 42 H 9.182992 8.602596 10.339699 9.826457 10.637125 43 H 2.913318 4.307053 4.246295 5.305730 5.284607 44 H 9.819649 8.462265 10.591210 9.341194 10.375235 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341798 3.322681 0.000000 34 H 9.886256 2.565250 1.773227 0.000000 35 H 8.152828 3.051509 4.234176 4.681993 0.000000 36 H 9.892005 2.505137 4.715658 4.516769 1.771068 37 H 8.973404 2.479928 4.891431 4.823017 1.768440 38 H 8.688034 4.021712 2.538028 3.479886 3.448042 39 H 10.405979 4.269863 4.487345 4.652017 3.446326 40 H 13.891142 4.515131 6.118418 4.702039 6.468367 41 H 12.874691 5.757684 6.553063 6.206230 5.492551 42 H 11.936024 4.685962 3.633569 2.541752 6.704945 43 H 6.618128 5.157120 4.593339 5.157136 5.899031 44 H 11.396590 6.843621 4.765999 5.174036 7.100780 45 H 4.570971 6.836613 5.865807 6.895560 6.650237 46 H 4.586521 5.539871 4.524994 5.958793 3.686484 47 H 2.666467 8.938913 7.668178 8.969830 8.116820 48 H 2.667200 8.010815 6.718883 8.293370 5.949809 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046422 4.599168 2.390652 0.000000 40 H 4.994796 6.192360 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209637 6.989636 4.556367 5.338321 4.225036 43 H 6.830803 5.667527 6.562422 8.233626 9.334854 44 H 7.100688 8.264437 3.741261 4.581371 6.583581 45 H 7.981705 6.759217 7.385317 9.195606 11.159096 46 H 5.409116 4.818932 4.404789 5.906557 9.444295 47 H 9.681152 8.514761 8.760327 10.623420 13.249252 48 H 7.714005 7.088241 6.465792 7.962776 11.861791 41 42 43 44 45 41 H 0.000000 42 H 6.128594 0.000000 43 H 10.391716 7.460999 0.000000 44 H 5.482547 4.154861 9.288134 0.000000 45 H 11.553767 9.165556 2.252271 10.218925 0.000000 46 H 8.366613 8.073699 4.772871 7.742180 4.281011 47 H 13.082162 11.133672 4.696165 11.496031 2.449882 48 H 10.389605 10.275743 6.323411 9.379286 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939121304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540880783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000589 -0.000003401 -0.000002119 2 9 0.000000358 -0.000003668 -0.000000999 3 9 0.000000278 -0.000000289 -0.000000884 4 8 -0.000000196 0.000001425 0.000000612 5 7 -0.000000648 -0.000001894 0.000003025 6 7 0.000000280 0.000000200 -0.000001377 7 7 -0.000000977 -0.000000218 0.000003930 8 7 -0.000001105 -0.000002445 0.000005136 9 7 -0.000000347 0.000005446 0.000000865 10 6 0.000000094 -0.000000365 -0.000000095 11 6 0.000000539 -0.000000682 -0.000001962 12 6 -0.000000244 -0.000001985 0.000001349 13 6 0.000000122 -0.000000318 -0.000000302 14 6 0.000000790 0.000001035 -0.000003300 15 6 0.000000516 -0.000001071 -0.000001810 16 6 0.000000199 -0.000002014 -0.000000692 17 6 -0.000000087 0.000001341 -0.000000099 18 6 0.000000277 -0.000000593 -0.000001344 19 6 0.000000287 -0.000002020 -0.000000992 20 6 0.000000011 0.000001372 -0.000000201 21 6 -0.000000953 -0.000003091 0.000003718 22 6 0.000000472 -0.000002530 -0.000001566 23 6 0.000000164 -0.000000297 -0.000000770 24 6 0.000000189 0.000000694 -0.000000852 25 6 -0.000001352 -0.000000681 0.000005379 26 6 0.000000293 0.000000027 -0.000000828 27 6 0.000000062 0.000002634 -0.000000437 28 6 0.000000090 0.000001272 -0.000000559 29 6 -0.000000006 0.000003838 0.000000166 30 6 -0.000000063 0.000003167 0.000000028 31 6 -0.000000508 0.000004340 0.000000630 32 1 0.000000689 -0.000001966 -0.000002581 33 1 -0.000000364 -0.000001697 0.000001709 34 1 -0.000000091 -0.000003396 0.000000766 35 1 0.000000605 0.000002313 -0.000002733 36 1 0.000000803 0.000001342 -0.000003445 37 1 0.000001130 0.000000753 -0.000004682 38 1 -0.000000531 0.000001476 0.000001946 39 1 -0.000000153 0.000002634 0.000000340 40 1 0.000000430 -0.000003336 -0.000001341 41 1 -0.000000064 0.000002689 -0.000000009 42 1 -0.000000613 -0.000004561 0.000003066 43 1 0.000000528 -0.000003462 -0.000001593 44 1 -0.000001570 0.000000331 0.000006393 45 1 0.000000331 -0.000001471 -0.000001185 46 1 -0.000000020 0.000003114 -0.000000348 47 1 0.000000049 0.000000699 -0.000000421 48 1 -0.000000282 0.000005308 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006393 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000030 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= -8.64D-12 DEPred=-7.14D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00221 0.00307 0.00358 0.00609 Eigenvalues --- 0.00740 0.01008 0.01397 0.01550 0.01604 Eigenvalues --- 0.01800 0.01881 0.01966 0.02121 0.02136 Eigenvalues --- 0.02180 0.02189 0.02206 0.02227 0.02238 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02306 Eigenvalues --- 0.02314 0.02322 0.02329 0.02352 0.02506 Eigenvalues --- 0.02528 0.02575 0.03152 0.03908 0.04097 Eigenvalues --- 0.04826 0.04950 0.05260 0.05635 0.05677 Eigenvalues --- 0.05775 0.06046 0.06220 0.06553 0.06698 Eigenvalues --- 0.07782 0.08283 0.08486 0.09331 0.12630 Eigenvalues --- 0.14866 0.15422 0.15672 0.15991 0.15999 Eigenvalues --- 0.16001 0.16006 0.16011 0.16022 0.16038 Eigenvalues --- 0.16058 0.16086 0.16182 0.16872 0.17170 Eigenvalues --- 0.18453 0.19886 0.21026 0.21992 0.22340 Eigenvalues --- 0.22860 0.22974 0.23414 0.24096 0.24263 Eigenvalues --- 0.24551 0.24761 0.24963 0.24991 0.25087 Eigenvalues --- 0.25359 0.25841 0.26269 0.27379 0.27654 Eigenvalues --- 0.29268 0.29651 0.29755 0.31397 0.32504 Eigenvalues --- 0.32870 0.33200 0.33875 0.34918 0.34977 Eigenvalues --- 0.35037 0.35115 0.35422 0.35687 0.35894 Eigenvalues --- 0.35942 0.35976 0.36016 0.36037 0.36058 Eigenvalues --- 0.36160 0.36362 0.36491 0.36535 0.36698 Eigenvalues --- 0.37304 0.41814 0.42965 0.43155 0.43573 Eigenvalues --- 0.43936 0.44858 0.45744 0.46247 0.46798 Eigenvalues --- 0.47210 0.47495 0.47873 0.48226 0.48476 Eigenvalues --- 0.49039 0.49423 0.49858 0.50622 0.53007 Eigenvalues --- 0.53742 0.53963 0.56625 0.57171 0.61618 Eigenvalues --- 0.65735 0.66129 1.29001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.94236444D-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= 1.14396443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000913 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 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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=-1.022863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575575 2.602843 2 9 0 -3.555525 -0.939221 1.736256 3 9 0 -6.925952 -0.954095 -1.501497 4 8 0 -0.782205 0.310157 -1.217498 5 7 0 -2.177681 1.986192 0.806254 6 7 0 1.561678 -1.046285 0.238704 7 7 0 -1.968591 2.726233 -0.303360 8 7 0 -3.789755 3.459410 0.799854 9 7 0 8.652827 0.785343 -1.743784 10 6 0 -1.501969 -0.187013 -0.117403 11 6 0 -0.865041 -1.549566 0.272166 12 6 0 -1.372008 0.812380 1.051580 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773319 -2.476898 -0.936308 15 6 0 0.490034 -1.368813 0.889337 16 6 0 -3.929122 -0.765158 0.447848 17 6 0 -3.408108 -0.224594 -1.795767 18 6 0 2.653999 -0.937593 1.067520 19 6 0 -5.261120 -0.958828 0.142339 20 6 0 -4.735910 -0.409033 -2.155712 21 6 0 -3.272590 2.426749 1.439593 22 6 0 2.394062 -1.187704 2.387594 23 6 0 -5.639504 -0.773208 -1.175272 24 6 0 3.949916 -0.572971 0.485796 25 6 0 -2.960325 3.596862 -0.258768 26 6 0 5.119903 -0.547918 1.251945 27 6 0 4.023290 -0.240734 -0.870678 28 6 0 6.329635 -0.198233 0.684514 29 6 0 5.228560 0.109668 -1.449185 30 6 0 6.390559 0.133345 -0.673027 31 6 0 7.638655 0.493247 -1.263974 32 1 0 -1.521593 -1.989186 1.023945 33 1 0 -0.327903 1.109798 1.131737 34 1 0 -1.694884 0.379512 1.993353 35 1 0 -0.095314 -2.053721 -1.672955 36 1 0 -1.753099 -2.610031 -1.391974 37 1 0 -0.396267 -3.451807 -0.632685 38 1 0 -1.016355 1.248836 -1.307174 39 1 0 -2.679268 0.054740 -2.541708 40 1 0 -5.972492 -1.239970 0.903161 41 1 0 -5.070485 -0.274764 -3.173323 42 1 0 -3.641648 1.975366 2.345287 43 1 0 3.068411 -1.165605 3.226093 44 1 0 -3.080734 4.355188 -1.013982 45 1 0 5.090439 -0.809537 2.300170 46 1 0 3.118812 -0.260922 -1.459985 47 1 0 7.229049 -0.182671 1.282671 48 1 0 5.277307 0.366006 -2.497585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524665 4.239919 6.278902 0.000000 5 N 4.943216 3.364729 6.042936 2.975234 0.000000 6 N 2.557740 5.332907 8.664679 3.074777 4.847766 7 N 5.856281 4.484858 6.289338 2.842637 1.350046 8 N 7.009556 4.503295 5.883109 4.799256 2.183849 9 N 9.330414 12.811271 15.677458 9.461639 11.191275 10 C 3.789575 2.866874 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546202 2.881777 6.362777 2.397667 1.444690 13 C 4.969317 2.361899 4.123732 2.411028 2.823628 14 C 3.953804 4.153037 6.363432 2.801218 4.992787 15 C 1.744155 4.155523 7.802879 2.979309 4.287151 16 C 5.207229 1.352726 3.580032 3.719242 3.281148 17 C 6.196123 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245431 9.918447 4.311112 5.653487 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349760 4.126652 4.588560 21 C 5.786575 3.390843 5.781624 4.212139 1.339416 22 C 1.711089 5.990290 10.101597 5.032788 5.785766 23 C 7.458876 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617706 11.062508 5.106280 6.648266 25 C 6.974686 4.991036 6.162936 4.057807 2.083522 26 C 4.695918 8.697743 12.363213 6.455178 7.737899 27 C 4.961600 8.045025 10.990574 4.849387 6.798775 28 C 6.066680 9.968532 13.455874 7.379322 8.784131 29 C 6.276377 9.402518 12.201085 6.018569 7.966225 30 C 6.750104 10.289783 13.386498 7.195572 8.890222 31 C 8.173336 11.677458 14.638272 8.422979 10.142740 32 H 2.790245 2.397226 6.054449 3.295108 4.035030 33 H 3.243293 3.870590 7.397825 2.522840 2.072603 34 H 3.182716 2.295026 6.430906 3.338766 2.055169 35 H 4.383068 4.983762 6.920707 2.503433 5.177222 36 H 4.821987 3.978212 5.432544 3.082300 5.112509 37 H 3.909391 4.680372 7.044870 3.826660 5.900493 38 H 5.133761 4.527411 6.309833 0.971590 2.521696 39 H 6.389507 4.478478 4.487105 2.327577 3.897557 40 H 6.933894 2.574146 2.602535 5.817144 4.981778 41 H 8.296690 5.180788 2.588291 4.749392 5.414543 42 H 5.646882 2.978784 5.845181 4.862384 2.124133 43 H 2.443595 6.793188 11.058125 6.062229 6.581104 44 H 7.928723 5.984981 6.573572 4.656923 3.121043 45 H 4.426277 8.665306 12.604254 6.936545 7.929278 46 H 4.887394 7.431206 10.068738 3.950047 6.183704 47 H 6.765477 10.820590 14.446825 8.406779 9.665274 48 H 7.096329 9.881698 12.314803 6.193499 8.313675 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018121 2.251947 0.000000 9 N 7.587458 10.892952 12.978389 0.000000 10 C 3.201733 2.956234 4.401332 10.330076 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566780 2.419630 3.593833 10.407310 1.543436 13 C 4.633335 3.283988 4.146958 11.748524 1.526391 14 C 2.979852 5.376046 6.881344 10.007320 2.538722 15 C 1.294515 4.923085 6.452622 8.843354 2.525520 16 C 5.501969 4.074041 4.241498 12.865175 2.558287 17 C 5.432589 3.606504 4.522697 12.103257 2.540017 18 C 1.375469 6.055681 7.805591 6.845281 4.386283 19 C 6.824040 4.961761 4.702985 14.149118 3.846347 20 C 6.767491 4.573746 4.959378 13.448215 3.829148 21 C 6.072417 2.197268 1.320271 12.451653 3.520098 22 C 2.308807 6.449254 7.896593 7.754569 4.738718 23 C 7.343768 5.146059 5.023719 14.388295 4.310675 24 C 2.447194 6.821747 8.732768 5.378979 5.498714 25 C 6.500370 1.320424 1.351861 12.040566 4.057647 26 C 3.733093 7.961519 9.779830 4.820117 6.771599 27 C 2.817654 6.710245 8.804852 4.821593 5.576629 28 C 4.863265 8.853754 10.760749 3.501610 7.872561 29 C 4.198954 7.743275 9.879724 3.502704 6.867436 30 C 5.053797 8.759858 10.810684 2.586403 7.918544 31 C 6.446538 9.910005 11.986078 1.159346 9.237336 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002785 2.713711 4.197052 9.435434 2.149534 34 H 3.964453 3.294982 3.911355 11.009360 2.193959 35 H 2.723048 5.313466 7.082251 9.197569 2.807671 36 H 4.011504 5.450435 6.766845 10.951513 2.749294 37 H 3.221708 6.383482 7.831529 10.053561 3.485251 38 H 3.782008 2.024129 4.125282 9.690126 1.926925 39 H 5.189275 3.556985 4.898060 11.383621 2.705870 40 H 7.565894 5.763479 5.182585 15.000273 4.704876 41 H 7.498184 5.183089 5.600934 13.838233 4.699006 42 H 6.375161 3.221530 2.147717 13.011179 3.913944 43 H 3.347980 7.278382 8.620432 7.726032 5.746736 44 H 7.231676 2.096506 2.143625 12.286288 4.891620 45 H 4.093634 8.313239 9.966579 5.620304 7.049258 46 H 2.434544 6.011867 8.165540 5.639196 4.812442 47 H 5.827074 9.776186 11.615159 3.481900 8.842562 48 H 4.825737 7.930217 10.131824 3.483991 7.206224 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847731 4.481991 17 C 3.535404 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389919 5.858013 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858845 5.813938 20 C 4.709462 4.805664 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431077 5.994749 5.372747 22 C 3.902273 4.468619 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161340 6.495275 24 C 4.917640 5.528307 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146773 6.635922 8.274183 6.575673 4.716041 27 C 5.187958 5.823518 7.003834 5.292654 4.105376 28 C 7.332087 7.776335 9.373389 7.633566 5.959291 29 C 6.545844 7.093315 8.268692 6.555601 5.487095 30 C 7.507949 7.980777 9.375656 7.629143 6.285989 31 C 8.879508 9.308903 10.672538 8.926950 7.694595 32 H 1.090641 2.805692 2.628633 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085615 2.893405 4.194195 3.008215 35 H 2.151777 4.155426 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216872 2.425016 2.681651 3.752027 3.734428 39 H 3.712560 3.898033 2.124242 3.552343 4.882934 40 H 5.155586 5.039705 3.415712 5.651995 6.463825 41 H 5.584109 5.719302 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754555 6.230477 5.511272 43 H 4.934081 5.325247 7.128364 5.814117 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009793 45 H 6.334681 6.778850 8.536782 6.902068 4.844272 46 H 4.531229 5.256177 6.165953 4.509265 3.695566 47 H 8.270660 8.661508 10.351782 8.615407 6.853902 48 H 7.004953 7.550444 8.521527 6.865112 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185157 6.825078 4.135125 4.807202 22 C 6.627504 7.217566 1.368473 7.980938 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711511 1.466544 9.225510 9.080088 25 C 4.523836 4.143236 7.337640 5.119459 4.774756 26 C 9.087277 9.062011 2.503306 10.448240 10.429212 27 C 8.078018 7.488773 2.473294 9.367077 8.854559 28 C 10.277135 10.048688 3.768773 11.628331 11.426181 29 C 9.392932 8.650080 3.749522 10.663396 10.002944 30 C 10.419188 9.869272 4.258907 11.731125 11.237919 31 C 11.761266 11.082828 5.685944 13.057199 12.439420 32 H 2.761580 3.824067 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617689 5.440106 5.704795 34 H 2.947995 4.202084 4.637318 4.235027 5.204266 35 H 4.566867 3.786210 4.039142 5.583873 4.947037 36 H 3.394640 2.931282 5.316829 4.169749 3.784818 37 H 4.568008 4.564959 4.303033 5.521088 5.514580 38 H 3.952276 2.851351 4.887857 4.999290 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345653 4.694965 7.053595 4.010632 5.209776 43 H 7.539527 8.249235 2.209788 8.884447 9.510187 44 H 5.392092 4.657550 8.076717 5.859175 5.171166 45 H 9.207907 9.452204 2.733508 10.575127 10.796871 46 H 7.318979 6.535652 2.657482 8.560244 7.886864 47 H 11.204508 11.073737 4.641905 12.566110 12.451264 48 H 9.732083 8.733715 4.614227 10.944534 10.048984 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878619 2.532867 9.734281 0.000000 25 C 2.085930 7.652762 5.207254 8.105141 0.000000 26 C 8.906053 3.021462 11.032089 1.398743 9.206060 27 C 8.104485 3.763970 9.682247 1.398494 7.992025 28 C 9.983156 4.400940 12.126405 2.417226 10.079479 29 C 9.272726 4.943523 10.907306 2.417659 8.979725 30 C 10.153783 5.204283 12.074622 2.792578 9.980310 31 C 11.406269 6.607973 13.338714 4.219634 11.089691 32 H 4.768567 4.223064 4.824142 5.677383 5.909250 33 H 3.240419 3.776875 6.089426 4.642056 3.879258 34 H 2.643291 4.396711 5.189314 5.919773 4.126104 35 H 6.313291 4.840975 5.711869 4.818372 6.491325 36 H 5.974595 5.788531 4.304071 6.340348 6.423946 37 H 6.864765 4.694058 5.912769 5.331792 7.509857 38 H 3.744704 5.587396 5.047729 5.585479 3.223569 39 H 4.672175 7.181947 3.363874 7.314771 4.223439 40 H 4.584983 8.497382 2.156068 9.953556 5.815340 41 H 5.640000 9.352899 2.136454 9.738876 5.285536 42 H 1.077141 6.814441 4.892896 8.220923 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436292 44 H 3.126614 8.501045 5.733565 8.715855 1.076988 45 H 9.008573 2.724170 11.278817 2.156087 9.527818 46 H 7.515394 4.023437 8.777904 2.138731 7.299406 47 H 10.822113 5.060440 13.114492 3.397067 10.976533 48 H 9.635806 5.881504 11.055455 3.397677 9.127394 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114933 8.060057 7.489067 8.365823 33 H 5.695705 4.976593 6.799542 6.207712 7.024839 34 H 6.917451 6.425332 8.151058 7.736792 8.517309 35 H 6.166115 4.570938 7.090872 5.750996 6.917345 36 H 7.647272 6.265141 8.686723 7.492903 8.623349 37 H 6.512490 5.468100 7.586733 6.707417 7.675672 38 H 6.887023 5.273270 7.747542 6.349554 7.517236 39 H 8.693794 6.914038 9.572504 7.983130 9.260664 40 H 11.119434 10.201012 12.348092 11.524696 12.538556 41 H 11.113127 9.380835 12.035427 10.449438 11.737697 42 H 9.182981 8.602605 10.339691 9.826466 10.637126 43 H 2.913317 4.307054 4.246294 5.305731 5.284607 44 H 9.819640 8.462281 10.591203 9.341211 10.375240 45 H 1.080781 3.393615 2.125946 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341799 3.322681 0.000000 34 H 9.886256 2.565250 1.773227 0.000000 35 H 8.152827 3.051509 4.234175 4.681993 0.000000 36 H 9.892005 2.505137 4.715658 4.516769 1.771068 37 H 8.973402 2.479928 4.891431 4.823016 1.768440 38 H 8.688037 4.021712 2.538028 3.479886 3.448042 39 H 10.405980 4.269862 4.487344 4.652018 3.446325 40 H 13.891143 4.515132 6.118418 4.702040 6.468368 41 H 12.874692 5.757684 6.553063 6.206231 5.492550 42 H 11.936025 4.685963 3.633569 2.541752 6.704946 43 H 6.618128 5.157120 4.593336 5.157132 5.899032 44 H 11.396596 6.843621 4.765999 5.174036 7.100781 45 H 4.570971 6.836614 5.865792 6.895548 6.650245 46 H 4.586521 5.539870 4.525012 5.958805 3.686474 47 H 2.666466 8.938914 7.668167 8.969822 8.116826 48 H 2.667200 8.010814 6.718897 8.293380 5.949803 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046422 4.599167 2.390652 0.000000 40 H 4.994797 6.192361 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209639 6.989638 4.556368 5.338325 4.225038 43 H 6.830803 5.667529 6.562420 8.233625 9.334853 44 H 7.100689 8.264438 3.741262 4.581373 6.583578 45 H 7.981712 6.759229 7.385308 9.195602 11.159093 46 H 5.409108 4.818916 4.404808 5.906564 9.444300 47 H 9.681157 8.514769 8.760320 10.623417 13.249250 48 H 7.713999 7.088229 6.465806 7.962783 11.861797 41 42 43 44 45 41 H 0.000000 42 H 6.128599 0.000000 43 H 10.391715 7.460993 0.000000 44 H 5.482547 4.154861 9.288131 0.000000 45 H 11.553765 9.165537 2.252269 10.218907 0.000000 46 H 8.366618 8.073717 4.772873 7.742207 4.281011 47 H 13.082160 11.133658 4.696164 11.496018 2.449881 48 H 10.389610 10.275759 6.323412 9.379313 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938813843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540573329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3315 2794. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000581 -0.000003403 -0.000002130 2 9 0.000000388 -0.000003679 -0.000000995 3 9 0.000000279 -0.000000289 -0.000000878 4 8 -0.000000185 0.000001424 0.000000626 5 7 -0.000000679 -0.000001948 0.000003037 6 7 0.000000209 0.000000161 -0.000001368 7 7 -0.000000987 -0.000000138 0.000003926 8 7 -0.000001150 -0.000002516 0.000005137 9 7 -0.000000327 0.000005448 0.000000849 10 6 0.000000098 -0.000000333 -0.000000110 11 6 0.000000569 -0.000000708 -0.000001960 12 6 -0.000000229 -0.000002026 0.000001347 13 6 0.000000129 -0.000000316 -0.000000289 14 6 0.000000781 0.000001057 -0.000003303 15 6 0.000000538 -0.000001035 -0.000001823 16 6 0.000000208 -0.000002000 -0.000000713 17 6 -0.000000110 0.000001323 -0.000000127 18 6 0.000000268 -0.000000583 -0.000001364 19 6 0.000000274 -0.000002021 -0.000000987 20 6 0.000000028 0.000001373 -0.000000187 21 6 -0.000000952 -0.000003015 0.000003763 22 6 0.000000484 -0.000002538 -0.000001519 23 6 0.000000153 -0.000000294 -0.000000792 24 6 0.000000190 0.000000684 -0.000000848 25 6 -0.000001278 -0.000000692 0.000005345 26 6 0.000000358 0.000000003 -0.000000773 27 6 0.000000066 0.000002676 -0.000000523 28 6 0.000000118 0.000001275 -0.000000685 29 6 0.000000095 0.000003874 0.000000234 30 6 -0.000000014 0.000003184 -0.000000021 31 6 -0.000000664 0.000004307 0.000000718 32 1 0.000000666 -0.000001967 -0.000002578 33 1 -0.000000372 -0.000001688 0.000001718 34 1 -0.000000098 -0.000003380 0.000000755 35 1 0.000000595 0.000002303 -0.000002723 36 1 0.000000807 0.000001342 -0.000003444 37 1 0.000001127 0.000000751 -0.000004680 38 1 -0.000000539 0.000001468 0.000001943 39 1 -0.000000156 0.000002630 0.000000354 40 1 0.000000428 -0.000003333 -0.000001334 41 1 -0.000000065 0.000002688 -0.000000012 42 1 -0.000000602 -0.000004564 0.000003060 43 1 0.000000544 -0.000003467 -0.000001588 44 1 -0.000001578 0.000000338 0.000006380 45 1 0.000000321 -0.000001515 -0.000001184 46 1 -0.000000035 0.000003148 -0.000000329 47 1 0.000000032 0.000000654 -0.000000411 48 1 -0.000000315 0.000005340 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000059 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= 5.55D-11 DEPred=-1.02D-12 R=-5.42D+01 Trust test=-5.42D+01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00142 0.00257 0.00297 0.00330 0.00610 Eigenvalues --- 0.00736 0.01011 0.01375 0.01564 0.01605 Eigenvalues --- 0.01800 0.01884 0.01963 0.02121 0.02136 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02238 Eigenvalues --- 0.02242 0.02246 0.02257 0.02287 0.02306 Eigenvalues --- 0.02315 0.02328 0.02331 0.02349 0.02502 Eigenvalues --- 0.02529 0.02574 0.03148 0.03897 0.04110 Eigenvalues --- 0.04863 0.04963 0.05251 0.05633 0.05676 Eigenvalues --- 0.05774 0.06040 0.06209 0.06440 0.06619 Eigenvalues --- 0.07774 0.08358 0.08526 0.09308 0.12577 Eigenvalues --- 0.14890 0.15359 0.15655 0.15985 0.15997 Eigenvalues --- 0.16001 0.16005 0.16011 0.16021 0.16037 Eigenvalues --- 0.16064 0.16082 0.16183 0.16853 0.17168 Eigenvalues --- 0.18482 0.19845 0.20724 0.21994 0.22297 Eigenvalues --- 0.22854 0.22905 0.23391 0.24080 0.24212 Eigenvalues --- 0.24531 0.24766 0.24954 0.24995 0.25084 Eigenvalues --- 0.25387 0.25860 0.26264 0.27351 0.27608 Eigenvalues --- 0.29173 0.29591 0.29746 0.31248 0.32520 Eigenvalues --- 0.32832 0.33182 0.33808 0.34911 0.34975 Eigenvalues --- 0.35039 0.35112 0.35427 0.35649 0.35871 Eigenvalues --- 0.35943 0.35987 0.36007 0.36042 0.36054 Eigenvalues --- 0.36156 0.36369 0.36490 0.36540 0.36689 Eigenvalues --- 0.37091 0.41842 0.42968 0.43300 0.43636 Eigenvalues --- 0.43978 0.44795 0.45695 0.46270 0.46582 Eigenvalues --- 0.47190 0.47442 0.47820 0.48240 0.48473 Eigenvalues --- 0.48978 0.49386 0.49792 0.50657 0.52984 Eigenvalues --- 0.53728 0.53919 0.56581 0.57142 0.61387 Eigenvalues --- 0.65797 0.66152 1.29069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.28702101D-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= 1.42463944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007797 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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0.00985 D103 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00001 -0.00001 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.852929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741476 -1.575610 2.602857 2 9 0 -3.555522 -0.939176 1.736272 3 9 0 -6.925954 -0.954089 -1.501475 4 8 0 -0.782197 0.310115 -1.217510 5 7 0 -2.177649 1.986200 0.806217 6 7 0 1.561670 -1.046295 0.238720 7 7 0 -1.968544 2.726228 -0.303404 8 7 0 -3.789720 3.459422 0.799780 9 7 0 8.652785 0.785437 -1.743779 10 6 0 -1.501963 -0.187029 -0.117404 11 6 0 -0.865048 -1.549582 0.272187 12 6 0 -1.371988 0.812383 1.051560 13 6 0 -2.968241 -0.396570 -0.486169 14 6 0 -0.773336 -2.476934 -0.936272 15 6 0 0.490028 -1.368830 0.889354 16 6 0 -3.929120 -0.765138 0.447861 17 6 0 -3.408104 -0.224627 -1.795766 18 6 0 2.653994 -0.937610 1.067532 19 6 0 -5.261121 -0.958802 0.142359 20 6 0 -4.735908 -0.409061 -2.155704 21 6 0 -3.272565 2.426767 1.439537 22 6 0 2.394063 -1.187734 2.387605 23 6 0 -5.639505 -0.773207 -1.175255 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960278 3.596858 -0.258835 26 6 0 5.119917 -0.548041 1.251919 27 6 0 4.023245 -0.240593 -0.870635 28 6 0 6.329642 -0.198332 0.684487 29 6 0 5.228508 0.109834 -1.449142 30 6 0 6.390532 0.133391 -0.673019 31 6 0 7.638621 0.493319 -1.263967 32 1 0 -1.521605 -1.989182 1.023973 33 1 0 -0.327879 1.109791 1.131705 34 1 0 -1.694863 0.379537 1.993344 35 1 0 -0.095332 -2.053773 -1.672928 36 1 0 -1.753118 -2.610070 -1.391933 37 1 0 -0.396289 -3.451841 -0.632634 38 1 0 -1.016332 1.248798 -1.307198 39 1 0 -2.679262 0.054684 -2.541714 40 1 0 -5.972494 -1.239921 0.903188 41 1 0 -5.070484 -0.274811 -3.173318 42 1 0 -3.641636 1.975396 2.345232 43 1 0 3.068415 -1.165632 3.226102 44 1 0 -3.080677 4.355176 -1.014058 45 1 0 5.090478 -0.809782 2.300115 46 1 0 3.118747 -0.260691 -1.459914 47 1 0 7.229076 -0.182867 1.282617 48 1 0 5.277229 0.366285 -2.497516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429471 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524682 4.239917 6.278901 0.000000 5 N 4.943248 3.364723 6.042941 2.975234 0.000000 6 N 2.557740 5.332897 8.664672 3.074763 4.847740 7 N 5.856311 4.484859 6.289358 2.842642 1.350046 8 N 7.009591 4.503280 5.883096 4.799248 2.183849 9 N 9.330413 12.811238 15.677429 9.461595 11.191185 10 C 3.789590 2.866871 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343112 2.384226 3.809181 12 C 3.546232 2.881773 6.362779 2.397667 1.444690 13 C 4.969328 2.361899 4.123732 2.411028 2.823631 14 C 3.953792 4.153041 6.363429 2.801217 4.992787 15 C 1.744154 4.155521 7.802876 2.979311 4.287148 16 C 5.207239 1.352726 3.580033 3.719241 3.281147 17 C 6.196132 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245423 9.918441 4.311107 5.653470 19 C 6.516569 2.334526 2.339633 4.849758 4.315269 20 C 7.348910 4.101441 2.349760 4.126652 4.588566 21 C 5.786610 3.390824 5.781609 4.212131 1.339416 22 C 1.711089 5.990291 10.101597 5.032796 5.785775 23 C 7.458880 3.584344 1.339437 4.976827 4.850258 24 C 3.972556 7.617690 11.062497 5.106262 6.648228 25 C 6.974718 4.991029 6.162942 4.057804 2.083522 26 C 4.695921 8.697748 12.363214 6.455189 7.737926 27 C 4.961595 8.044980 10.990542 4.849317 6.798642 28 C 6.066683 9.968529 13.455870 7.379320 8.784133 29 C 6.276374 9.402471 12.201050 6.018500 7.966088 30 C 6.750103 10.289756 13.386477 7.195536 8.890150 31 C 8.173335 11.677427 14.638246 8.422938 10.142658 32 H 2.790241 2.397228 6.054445 3.295109 4.035031 33 H 3.243330 3.870587 7.397826 2.522836 2.072603 34 H 3.182743 2.295025 6.430913 3.338767 2.055169 35 H 4.383061 4.983763 6.920701 2.503429 5.177218 36 H 4.821976 3.978217 5.432541 3.082303 5.112512 37 H 3.909367 4.680380 7.044869 3.826659 5.900493 38 H 5.133780 4.527409 6.309841 0.971590 2.521694 39 H 6.389516 4.478477 4.487105 2.327577 3.897565 40 H 6.933898 2.574146 2.602536 5.817143 4.981777 41 H 8.296695 5.180788 2.588290 4.749392 5.414550 42 H 5.646918 2.978754 5.845151 4.862374 2.124133 43 H 2.443596 6.793189 11.058126 6.062239 6.581115 44 H 7.928755 5.984978 6.573585 4.656921 3.121043 45 H 4.426281 8.665332 12.604268 6.936582 7.929371 46 H 4.887386 7.431139 10.068692 3.949930 6.183501 47 H 6.765481 10.820600 14.446828 8.406793 9.665314 48 H 7.096324 9.881634 12.314754 6.193401 8.313482 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587454 10.892841 12.978282 0.000000 10 C 3.201719 2.956241 4.401325 10.330038 0.000000 11 C 2.478584 4.453264 5.824275 10.005278 1.553703 12 C 3.566755 2.419630 3.593833 10.407244 1.543436 13 C 4.633325 3.284002 4.146947 11.748488 1.526391 14 C 2.979863 5.376053 6.881335 10.007342 2.538721 15 C 1.294515 4.923084 6.452619 8.843351 2.525519 16 C 5.501959 4.074051 4.241484 12.865143 2.558286 17 C 5.432580 3.606525 4.522688 12.103222 2.540016 18 C 1.375468 6.055662 7.805577 6.845280 4.386277 19 C 6.824032 4.961775 4.702970 14.149088 3.846347 20 C 6.767483 4.573769 4.959367 13.448183 3.829147 21 C 6.072392 2.197269 1.320271 12.451564 3.520089 22 C 2.308807 6.449261 7.896608 7.754569 4.738723 23 C 7.343760 5.146078 5.023705 14.388264 4.310674 24 C 2.447192 6.821701 8.732729 5.378979 5.498697 25 C 6.500342 1.320424 1.351861 12.040448 4.057645 26 C 3.733089 7.961542 9.779868 4.820118 6.771607 27 C 2.817655 6.710091 8.804704 4.821593 5.576571 28 C 4.863261 8.853749 10.760759 3.501610 7.872559 29 C 4.198954 7.743113 9.879565 3.502703 6.867378 30 C 5.053795 8.759770 10.810603 2.586403 7.918513 31 C 6.446535 9.909903 11.985982 1.159346 9.237301 32 H 3.318469 4.919022 5.906090 10.903081 2.133281 33 H 3.002753 2.713704 4.197056 9.435356 2.149532 34 H 3.964430 3.294983 3.911357 11.009299 2.193961 35 H 2.723061 5.313467 7.082238 9.197591 2.807667 36 H 4.011513 5.450447 6.766837 10.951534 2.749296 37 H 3.221724 6.383488 7.831522 10.053601 3.485251 38 H 3.781984 2.024133 4.125275 9.690053 1.926926 39 H 5.189265 3.557007 4.898055 11.383584 2.705871 40 H 7.565886 5.763490 5.182569 15.000243 4.704874 41 H 7.498176 5.183114 5.600924 13.838201 4.699006 42 H 6.375139 3.221530 2.147717 13.011103 3.913932 43 H 3.347980 7.278389 8.620451 7.726033 5.746743 44 H 7.231648 2.096507 2.143624 12.286157 4.891621 45 H 4.093626 8.313331 9.966695 5.620306 7.049291 46 H 2.434548 6.011633 8.165315 5.639197 4.812351 47 H 5.827068 9.776222 11.615217 3.481900 8.842574 48 H 4.825739 7.929987 10.131595 3.483990 7.206145 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057469 0.000000 15 C 1.499933 2.872474 3.846685 2.481309 0.000000 16 C 3.167767 3.064629 1.389799 3.847732 4.481990 17 C 3.535402 3.650811 1.392152 3.571221 4.869754 18 C 3.659336 4.389904 5.858006 4.258091 2.213695 19 C 4.437492 4.369108 2.443041 4.858846 5.813936 20 C 4.709459 4.805667 2.431491 4.633044 6.124047 21 C 4.792723 2.523679 3.431063 5.994739 5.372743 22 C 3.902273 4.468626 6.135049 4.768921 2.429588 23 C 5.049087 5.067988 2.784303 5.161337 6.495272 24 C 4.917638 5.528275 6.988318 5.287379 3.573092 25 C 5.581919 3.463106 3.999902 6.490962 6.154756 26 C 6.146768 6.635942 8.274188 6.575655 4.716038 27 C 5.187958 5.823412 7.003787 5.292704 4.105375 28 C 7.332082 7.776335 9.373386 7.633556 5.959289 29 C 6.545842 7.093210 8.268643 6.555649 5.487094 30 C 7.507946 7.980721 9.375628 7.629161 6.285986 31 C 8.879504 9.308841 10.672506 8.926970 7.694593 32 H 1.090641 2.805693 2.628631 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164079 2.621311 34 H 2.715230 1.085616 2.893410 4.194196 3.008211 35 H 2.151777 4.155422 3.522545 1.086930 2.716079 36 H 2.163931 4.222452 2.682631 1.088727 3.431713 37 H 2.158014 4.687441 3.996382 1.088487 2.727808 38 H 3.216873 2.425013 2.681655 3.752027 3.734426 39 H 3.712557 3.898037 2.124242 3.552336 4.882932 40 H 5.155585 5.039705 3.415712 5.651996 6.463823 41 H 5.584105 5.719306 3.413944 5.321579 6.972910 42 H 4.942916 2.859631 3.754533 6.230462 5.511268 43 H 4.934082 5.325256 7.128368 5.814113 3.485650 44 H 6.436583 4.442722 4.782301 7.211629 7.009791 45 H 6.334674 6.778921 8.536807 6.902022 4.844267 46 H 4.531229 5.256015 6.165880 4.509351 3.695565 47 H 8.270655 8.661536 10.351790 8.615382 6.853899 48 H 7.004953 7.550300 8.521458 6.865181 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742095 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079559 2.420570 0.000000 21 C 3.406280 4.185146 6.825066 4.135107 4.807188 22 C 6.627506 7.217569 1.368473 7.980939 8.490258 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881458 7.711498 1.466544 9.225498 9.080076 25 C 4.523835 4.143241 7.337623 5.119460 4.774763 26 C 9.087282 9.062015 2.503305 10.448244 10.429214 27 C 8.077975 7.488729 2.473292 9.367040 8.854522 28 C 10.277132 10.048683 3.768772 11.628328 11.426176 29 C 9.392887 8.650033 3.749521 10.663356 10.002903 30 C 10.419162 9.869245 4.258906 11.731102 11.237895 31 C 11.761236 11.082796 5.685943 13.057172 12.439391 32 H 2.761579 3.824064 4.306196 3.977802 4.789455 33 H 4.117272 4.454048 3.617670 5.440107 5.704796 34 H 2.947999 4.202090 4.637301 4.235032 5.204272 35 H 4.566865 3.786202 4.039150 5.583870 4.947029 36 H 3.394642 2.931279 5.316834 4.169751 3.784815 37 H 4.568012 4.564955 4.303039 5.521092 5.514576 38 H 3.952278 2.851360 4.887843 4.999295 4.159773 39 H 3.342426 1.079659 6.515744 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828324 2.159554 8.836949 3.390855 1.079583 42 H 3.345622 4.694944 7.053586 4.010599 5.209750 43 H 7.539530 8.249239 2.209788 8.884448 9.510189 44 H 5.392094 4.657560 8.076698 5.859181 5.171180 45 H 9.207930 9.452224 2.733506 10.575147 10.796887 46 H 7.318914 6.535586 2.657480 8.560189 7.886809 47 H 11.204517 11.073743 4.641905 12.566117 12.451268 48 H 9.732021 8.733650 4.614225 10.944479 10.048926 21 22 23 24 25 21 C 0.000000 22 C 6.787792 0.000000 23 C 4.762287 8.797955 0.000000 24 C 7.878585 2.532867 9.734268 0.000000 25 C 2.085930 7.652773 5.207259 8.105097 0.000000 26 C 8.906090 3.021468 11.032091 1.398743 9.206092 27 C 8.104354 3.763966 9.682211 1.398494 7.991867 28 C 9.983167 4.400944 12.126401 2.417226 10.079481 29 C 9.272588 4.943520 10.907267 2.417658 8.979554 30 C 10.153714 5.204283 12.074599 2.792577 9.980221 31 C 11.406188 6.607972 13.338687 4.219634 11.089585 32 H 4.768560 4.223063 4.824138 5.677384 5.909249 33 H 3.240426 3.776887 6.089426 4.642016 3.879256 34 H 2.643293 4.396714 5.189320 5.919742 4.126105 35 H 6.313278 4.840975 5.711863 4.818385 6.491318 36 H 5.974585 5.788528 4.304070 6.340358 6.423947 37 H 6.864757 4.694048 5.912769 5.331809 7.509855 38 H 3.744697 5.587401 5.047736 5.585446 3.223566 39 H 4.672167 7.181951 3.363874 7.314757 4.223447 40 H 4.584963 8.497381 2.156069 9.953543 5.815339 41 H 5.639988 9.352900 2.136454 9.738864 5.285546 42 H 1.077141 6.814458 4.892865 8.220896 3.142381 43 H 7.503677 1.076251 9.764927 2.938961 8.436305 44 H 3.126613 8.501055 5.733576 8.715808 1.076988 45 H 9.008681 2.724180 11.278833 2.156086 9.527926 46 H 7.515192 4.023429 8.777852 2.138730 7.299166 47 H 10.822166 5.060446 13.114496 3.397066 10.976582 48 H 9.635609 5.881499 11.055401 3.397676 9.127148 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695730 4.976464 6.799543 6.207586 7.024773 34 H 6.917466 6.425239 8.151056 7.736699 8.517258 35 H 6.166099 4.570992 7.090864 5.751047 6.917364 36 H 7.647256 6.265185 8.686714 7.492946 8.623367 37 H 6.512458 5.468184 7.586716 6.707499 7.675705 38 H 6.887035 5.273159 7.747537 6.349441 7.517176 39 H 8.693798 6.913993 9.572499 7.983081 9.260636 40 H 11.119437 10.200976 12.348088 11.524658 12.538534 41 H 11.113129 9.380801 12.035421 10.449400 11.737674 42 H 9.183021 8.602489 10.339707 9.826344 10.637068 43 H 2.913327 4.307047 4.246301 5.305725 5.284607 44 H 9.819671 8.462114 10.591204 9.341027 10.375142 45 H 1.080782 3.393614 2.125947 3.862858 3.379237 46 H 3.382498 1.079709 3.861631 2.142077 3.388079 47 H 2.140759 3.862276 1.080269 3.398596 2.151206 48 H 3.862513 2.141849 3.398751 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341727 3.322683 0.000000 34 H 9.886199 2.565254 1.773228 0.000000 35 H 8.152849 3.051508 4.234168 4.681991 0.000000 36 H 9.892025 2.505135 4.715657 4.516773 1.771068 37 H 8.973440 2.479930 4.891427 4.823019 1.768440 38 H 8.687969 4.021713 2.538019 3.479885 3.448039 39 H 10.405947 4.269858 4.487345 4.652024 3.446313 40 H 13.891117 4.515130 6.118418 4.702043 6.468366 41 H 12.874664 5.757679 6.553063 6.206237 5.492541 42 H 11.935956 4.685951 3.633580 2.541754 6.704930 43 H 6.618128 5.157120 4.593350 5.157136 5.899032 44 H 11.396479 6.843622 4.765996 5.174037 7.100776 45 H 4.570972 6.836604 5.865879 6.895610 6.650204 46 H 4.586522 5.539878 4.524815 5.958668 3.686573 47 H 2.666466 8.938909 7.668202 8.969845 8.116803 48 H 2.667199 8.010821 6.718727 8.293254 5.949877 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929490 4.789101 0.000000 39 H 3.046416 4.599160 2.390664 0.000000 40 H 4.994799 6.192367 5.970182 4.938495 0.000000 41 H 4.430765 6.196506 4.715923 2.495081 4.285203 42 H 6.209621 6.989625 4.556360 5.338309 4.225003 43 H 6.830800 5.667518 6.562426 8.233630 9.334853 44 H 7.100693 8.264438 3.741262 4.581386 6.583582 45 H 7.981671 6.759149 7.385363 9.195623 11.159112 46 H 5.409184 4.819057 4.404629 5.906493 9.444248 47 H 9.681134 8.514726 8.760340 10.623423 13.249256 48 H 7.714064 7.088348 6.465647 7.962713 11.861744 41 42 43 44 45 41 H 0.000000 42 H 6.128575 0.000000 43 H 10.391718 7.461016 0.000000 44 H 5.482564 4.154860 9.288144 0.000000 45 H 11.553779 9.165646 2.252292 10.219017 0.000000 46 H 8.366568 8.073537 4.772861 7.741955 4.281010 47 H 13.082163 11.133716 4.696176 11.496067 2.449883 48 H 10.389556 10.275583 6.323404 9.379046 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2956636660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2558395921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 0.000004 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000641 -0.000003226 -0.000001940 2 9 0.000000274 -0.000003660 -0.000001209 3 9 0.000000476 -0.000000253 -0.000000781 4 8 -0.000000216 0.000001368 0.000000756 5 7 -0.000000505 -0.000002023 0.000002956 6 7 0.000000465 0.000000372 -0.000001499 7 7 -0.000001174 -0.000000937 0.000003792 8 7 -0.000001455 -0.000002896 0.000005051 9 7 -0.000000162 0.000005410 0.000000805 10 6 0.000000233 -0.000000003 -0.000000255 11 6 0.000000350 -0.000000657 -0.000001847 12 6 -0.000000315 -0.000001606 0.000001421 13 6 -0.000000143 -0.000000346 -0.000000073 14 6 0.000000805 0.000000832 -0.000003535 15 6 0.000000384 -0.000001220 -0.000001810 16 6 -0.000000043 -0.000002123 -0.000000666 17 6 -0.000000013 0.000001340 -0.000000046 18 6 0.000000207 -0.000000618 -0.000001132 19 6 0.000000941 -0.000001932 -0.000000672 20 6 0.000000014 0.000001374 -0.000000250 21 6 -0.000000729 -0.000002978 0.000003931 22 6 0.000000599 -0.000002627 -0.000001728 23 6 -0.000000310 -0.000000361 -0.000001005 24 6 0.000000368 0.000000698 -0.000000569 25 6 -0.000001060 0.000000024 0.000005665 26 6 0.000000099 -0.000000009 -0.000000716 27 6 0.000000029 0.000002628 -0.000000705 28 6 0.000000039 0.000001106 0.000000154 29 6 -0.000000530 0.000003772 -0.000000138 30 6 0.000000047 0.000003183 -0.000000150 31 6 -0.000000463 0.000004508 0.000000557 32 1 0.000000722 -0.000001952 -0.000002632 33 1 -0.000000405 -0.000001660 0.000001867 34 1 -0.000000070 -0.000003512 0.000000562 35 1 0.000000654 0.000002287 -0.000002765 36 1 0.000000923 0.000001377 -0.000003361 37 1 0.000001111 0.000000773 -0.000004675 38 1 -0.000000651 0.000001417 0.000001954 39 1 -0.000000137 0.000002676 0.000000337 40 1 0.000000345 -0.000003338 -0.000001387 41 1 -0.000000086 0.000002701 -0.000000124 42 1 -0.000000533 -0.000004523 0.000002948 43 1 0.000000477 -0.000003496 -0.000001681 44 1 -0.000001529 0.000000346 0.000006282 45 1 0.000000380 -0.000001392 -0.000001324 46 1 0.000000085 0.000003118 -0.000000324 47 1 0.000000128 0.000000720 -0.000000379 48 1 -0.000000264 0.000005321 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000106 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= 1.36D-11 DEPred=-4.85D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00135 0.00221 0.00306 0.00321 0.00617 Eigenvalues --- 0.00741 0.01010 0.01395 0.01561 0.01603 Eigenvalues --- 0.01799 0.01880 0.01964 0.02121 0.02136 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02238 Eigenvalues --- 0.02241 0.02248 0.02257 0.02286 0.02308 Eigenvalues --- 0.02315 0.02324 0.02329 0.02353 0.02507 Eigenvalues --- 0.02528 0.02574 0.03145 0.03908 0.04099 Eigenvalues --- 0.04826 0.04951 0.05248 0.05635 0.05677 Eigenvalues --- 0.05775 0.06051 0.06224 0.06544 0.06771 Eigenvalues --- 0.07794 0.08317 0.08465 0.09317 0.12577 Eigenvalues --- 0.14820 0.15328 0.15667 0.15991 0.15997 Eigenvalues --- 0.16001 0.16006 0.16011 0.16022 0.16036 Eigenvalues --- 0.16049 0.16081 0.16184 0.16861 0.17168 Eigenvalues --- 0.18477 0.19903 0.21208 0.21981 0.22307 Eigenvalues --- 0.22849 0.22912 0.23385 0.24076 0.24243 Eigenvalues --- 0.24543 0.24759 0.24961 0.24992 0.25087 Eigenvalues --- 0.25337 0.25852 0.26235 0.27361 0.27705 Eigenvalues --- 0.29216 0.29624 0.29741 0.31365 0.32522 Eigenvalues --- 0.32852 0.33152 0.33845 0.34921 0.34975 Eigenvalues --- 0.35048 0.35107 0.35425 0.35626 0.35902 Eigenvalues --- 0.35942 0.35984 0.36019 0.36038 0.36066 Eigenvalues --- 0.36157 0.36364 0.36494 0.36541 0.36688 Eigenvalues --- 0.37232 0.41851 0.42963 0.43301 0.43588 Eigenvalues --- 0.43905 0.44888 0.45809 0.46234 0.46801 Eigenvalues --- 0.47177 0.47483 0.47826 0.48199 0.48451 Eigenvalues --- 0.49068 0.49387 0.49959 0.50644 0.53010 Eigenvalues --- 0.53718 0.53944 0.56573 0.57187 0.61585 Eigenvalues --- 0.65800 0.66255 1.29030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.37848996D-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: 0.54951 0.45049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003591 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86563 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 -0.00000 0.00000 -0.00000 1.98665 A37 2.11787 0.00000 -0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 -0.00000 -0.00000 -0.00000 1.92661 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0.00000 -0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 -0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00001 0.00000 0.00001 3.13656 D5 -2.88131 0.00000 -0.00000 -0.00001 -0.00001 -2.88132 D6 -0.80443 -0.00000 -0.00000 -0.00001 -0.00001 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0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13776 -0.00000 -0.00001 -0.00000 -0.00001 -3.13777 D87 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D88 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D89 -3.05215 -0.00000 -0.00005 -0.00000 -0.00005 -3.05220 D90 0.08934 -0.00000 -0.00005 -0.00000 -0.00005 0.08929 D91 0.09318 -0.00000 -0.00005 -0.00000 -0.00005 0.09313 D92 -3.04851 -0.00000 -0.00005 -0.00000 -0.00005 -3.04856 D93 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00985 -0.00000 -0.00001 -0.00000 -0.00001 0.00984 D103 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00001 -0.00000 -0.00001 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.476357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575596 2.602848 2 9 0 -3.555522 -0.939195 1.736265 3 9 0 -6.925956 -0.954093 -1.501479 4 8 0 -0.782203 0.310134 -1.217511 5 7 0 -2.177664 1.986196 0.806230 6 7 0 1.561674 -1.046288 0.238712 7 7 0 -1.968579 2.726223 -0.303395 8 7 0 -3.789730 3.459424 0.799825 9 7 0 8.652807 0.785393 -1.743774 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865044 -1.549574 0.272173 12 6 0 -1.371996 0.812383 1.051564 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773325 -2.476917 -0.936292 15 6 0 0.490031 -1.368821 0.889344 16 6 0 -3.929121 -0.765146 0.447856 17 6 0 -3.408109 -0.224615 -1.795767 18 6 0 2.653996 -0.937602 1.067526 19 6 0 -5.261121 -0.958813 0.142353 20 6 0 -4.735913 -0.409052 -2.155707 21 6 0 -3.272565 2.426768 1.439572 22 6 0 2.394062 -1.187723 2.387599 23 6 0 -5.639507 -0.773209 -1.175260 24 6 0 3.949910 -0.572971 0.485802 25 6 0 -2.960307 3.596859 -0.258805 26 6 0 5.119910 -0.547986 1.251933 27 6 0 4.023267 -0.240656 -0.870654 28 6 0 6.329639 -0.198288 0.684503 29 6 0 5.228534 0.109760 -1.449159 30 6 0 6.390546 0.133370 -0.673019 31 6 0 7.638638 0.493286 -1.263964 32 1 0 -1.521600 -1.989184 1.023955 33 1 0 -0.327889 1.109796 1.131714 34 1 0 -1.694870 0.379525 1.993343 35 1 0 -0.095316 -2.053750 -1.672941 36 1 0 -1.753105 -2.610049 -1.391960 37 1 0 -0.396279 -3.451826 -0.632660 38 1 0 -1.016352 1.248812 -1.307197 39 1 0 -2.679269 0.054705 -2.541714 40 1 0 -5.972493 -1.239941 0.903180 41 1 0 -5.070489 -0.274796 -3.173319 42 1 0 -3.641620 1.975397 2.345275 43 1 0 3.068413 -1.165625 3.226097 44 1 0 -3.080717 4.355176 -1.014027 45 1 0 5.090459 -0.809672 2.300142 46 1 0 3.118779 -0.260794 -1.459946 47 1 0 7.229064 -0.182780 1.282646 48 1 0 5.277268 0.366161 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943234 3.364724 6.042938 2.975235 0.000000 6 N 2.557740 5.332900 8.664677 3.074772 4.847751 7 N 5.856302 4.484851 6.289334 2.842637 1.350046 8 N 7.009573 4.503290 5.883115 4.799259 2.183849 9 N 9.330413 12.811252 15.677449 9.461620 11.191227 10 C 3.789585 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546220 2.881774 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979313 4.287149 16 C 5.207232 1.352726 3.580032 3.719242 3.281145 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653478 19 C 6.516563 2.334526 2.339633 4.849759 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786591 3.390840 5.781632 4.212141 1.339416 22 C 1.711089 5.990288 10.101596 5.032798 5.785773 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062505 5.106275 6.648246 25 C 6.974706 4.991029 6.162935 4.057809 2.083522 26 C 4.695920 8.697743 12.363216 6.455189 7.737915 27 C 4.961598 8.045000 10.990561 4.849353 6.798703 28 C 6.066681 9.968528 13.455875 7.379326 8.784134 29 C 6.276376 9.402492 12.201071 6.018535 7.966151 30 C 6.750103 10.289767 13.386491 7.195557 8.890184 31 C 8.173335 11.677440 14.638263 8.422961 10.142696 32 H 2.790243 2.397228 6.054445 3.295108 4.035030 33 H 3.243316 3.870588 7.397826 2.522839 2.072604 34 H 3.182729 2.295024 6.430908 3.338766 2.055168 35 H 4.383061 4.983768 6.920714 2.503433 5.177222 36 H 4.821981 3.978222 5.432548 3.082296 5.112509 37 H 3.909377 4.680377 7.044870 3.826660 5.900493 38 H 5.133779 4.527408 6.309831 0.971590 2.521697 39 H 6.389513 4.478477 4.487105 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646893 2.978784 5.845194 4.862387 2.124133 43 H 2.443596 6.793186 11.058125 6.062240 6.581114 44 H 7.928744 5.984974 6.573569 4.656924 3.121043 45 H 4.426279 8.665317 12.604262 6.936570 7.929330 46 H 4.887390 7.431169 10.068719 3.949987 6.183593 47 H 6.765479 10.820592 14.446829 8.406792 9.665297 48 H 7.096327 9.881663 12.314784 6.193450 8.313571 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892904 12.978330 0.000000 10 C 3.201726 2.956232 4.401334 10.330057 0.000000 11 C 2.478584 4.453258 5.824282 10.005280 1.553703 12 C 3.566764 2.419630 3.593833 10.407273 1.543436 13 C 4.633331 3.283985 4.146961 11.748508 1.526391 14 C 2.979857 5.376045 6.881347 10.007331 2.538722 15 C 1.294515 4.923086 6.452620 8.843352 2.525520 16 C 5.501964 4.074035 4.241498 12.865159 2.558287 17 C 5.432586 3.606504 4.522706 12.103244 2.540017 18 C 1.375469 6.055678 7.805581 6.845280 4.386281 19 C 6.824036 4.961755 4.702986 14.149104 3.846347 20 C 6.767489 4.573746 4.959389 13.448205 3.829148 21 C 6.072401 2.197268 1.320271 12.451599 3.520100 22 C 2.308807 6.449268 7.896599 7.754568 4.738723 23 C 7.343766 5.146056 5.023725 14.388284 4.310675 24 C 2.447193 6.821732 8.732745 5.378978 5.498706 25 C 6.500357 1.320424 1.351861 12.040511 4.057647 26 C 3.733091 7.961543 9.779847 4.820117 6.771605 27 C 2.817655 6.710169 8.804772 4.821593 5.576599 28 C 4.863263 8.853764 10.760752 3.501610 7.872561 29 C 4.198954 7.743196 9.879638 3.502703 6.867405 30 C 5.053796 8.759821 10.810638 2.586403 7.918528 31 C 6.446536 9.909961 11.986025 1.159346 9.237318 32 H 3.318469 4.919015 5.906096 10.903081 2.133281 33 H 3.002765 2.713713 4.197051 9.435390 2.149534 34 H 3.964436 3.294982 3.911355 11.009324 2.193959 35 H 2.723052 5.313465 7.082256 9.197577 2.807672 36 H 4.011507 5.450431 6.766850 10.951521 2.749294 37 H 3.221720 6.383481 7.831531 10.053585 3.485251 38 H 3.782002 2.024129 4.125284 9.690098 1.926924 39 H 5.189272 3.556988 4.898072 11.383610 2.705870 40 H 7.565890 5.763472 5.182583 15.000258 4.704876 41 H 7.498182 5.183091 5.600947 13.838225 4.699006 42 H 6.375144 3.221530 2.147717 13.011125 3.913947 43 H 3.347980 7.278398 8.620440 7.726031 5.746742 44 H 7.231664 2.096506 2.143625 12.286232 4.891619 45 H 4.093630 8.313301 9.966638 5.620304 7.049277 46 H 2.434546 6.011746 8.165419 5.639196 4.812393 47 H 5.827071 9.776219 11.615187 3.481900 8.842570 48 H 4.825738 7.930100 10.131701 3.483991 7.206182 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389910 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161343 6.495273 24 C 4.917639 5.528288 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146770 6.635932 8.274188 6.575661 4.716039 27 C 5.187958 5.823459 7.003811 5.292681 4.105376 28 C 7.332084 7.776334 9.373390 7.633559 5.959290 29 C 6.545843 7.093256 8.268669 6.555626 5.487095 30 C 7.507947 7.980745 9.375644 7.629151 6.285987 31 C 8.879505 9.308868 10.672524 8.926959 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715227 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734433 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039705 3.415712 5.652001 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942929 2.859630 3.754563 6.230481 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009794 45 H 6.334677 6.778889 8.536797 6.902041 4.844269 46 H 4.531229 5.256087 6.165916 4.509311 3.695566 47 H 8.270657 8.661523 10.351788 8.615392 6.853900 48 H 7.004954 7.550364 8.521493 6.865149 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185167 6.825067 4.135129 4.807213 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523832 4.143240 7.337635 5.119455 4.774760 26 C 9.087280 9.062017 2.503306 10.448242 10.429217 27 C 8.077997 7.488755 2.473293 9.367059 8.854544 28 C 10.277134 10.048690 3.768772 11.628330 11.426183 29 C 9.392910 8.650060 3.749522 10.663377 10.002928 30 C 10.419175 9.869263 4.258906 11.731114 11.237912 31 C 11.761251 11.082817 5.685943 13.057186 12.439411 32 H 2.761578 3.824062 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617679 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786214 4.039142 5.583880 4.947043 36 H 3.394648 2.931278 5.316830 4.169757 3.784817 37 H 4.568011 4.564956 4.303037 5.521091 5.514577 38 H 3.952273 2.851349 4.887860 4.999287 4.159762 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345659 4.694977 7.053580 4.010641 5.209790 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392086 4.657552 8.076714 5.859168 5.171168 45 H 9.207918 9.452218 2.733507 10.575136 10.796882 46 H 7.318946 6.535622 2.657481 8.560217 7.886840 47 H 11.204513 11.073745 4.641905 12.566114 12.451271 48 H 9.732052 8.733687 4.614226 10.944508 10.048960 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878595 2.532867 9.734277 0.000000 25 C 2.085930 7.652774 5.207254 8.105123 0.000000 26 C 8.906066 3.021465 11.032092 1.398743 9.206084 27 C 8.104410 3.763968 9.682232 1.398495 7.991945 28 C 9.983155 4.400941 12.126406 2.417226 10.079488 29 C 9.272647 4.943521 10.907290 2.417659 8.979639 30 C 10.153740 5.204282 12.074614 2.792577 9.980269 31 C 11.406219 6.607972 13.338704 4.219633 11.089641 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240418 3.776885 6.089427 4.642033 3.879259 34 H 2.643290 4.396712 5.189316 5.919753 4.126104 35 H 6.313295 4.840970 5.711876 4.818375 6.491327 36 H 5.974601 5.788529 4.304075 6.340351 6.423945 37 H 6.864767 4.694052 5.912769 5.331803 7.509857 38 H 3.744706 5.587410 5.047726 5.585472 3.223571 39 H 4.672186 7.181952 3.363874 7.314769 4.223447 40 H 4.584984 8.497380 2.156068 9.953549 5.815333 41 H 5.640013 9.352901 2.136455 9.738875 5.285543 42 H 1.077141 6.814439 4.892908 8.220897 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501059 5.733562 8.715839 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527883 46 H 7.515283 4.023433 8.777881 2.138731 7.299281 47 H 10.822134 5.060442 13.114497 3.397066 10.976567 48 H 9.635696 5.881501 11.055432 3.397676 9.127267 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695719 4.976521 6.799542 6.207642 7.024802 34 H 6.917456 6.425278 8.151054 7.736738 8.517278 35 H 6.166101 4.570963 7.090863 5.751020 6.917351 36 H 7.647261 6.265162 8.686716 7.492923 8.623356 37 H 6.512474 5.468148 7.586726 6.707465 7.675692 38 H 6.887042 5.273220 7.747552 6.349503 7.517215 39 H 8.693802 6.914020 9.572508 7.983110 9.260656 40 H 11.119435 10.200994 12.348089 11.524677 12.538545 41 H 11.113133 9.380823 12.035430 10.449425 11.737692 42 H 9.182988 8.602534 10.339685 9.826391 10.637082 43 H 2.913321 4.307050 4.246297 5.305727 5.284606 44 H 9.819667 8.462200 10.591216 9.341122 10.375199 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341758 3.322684 0.000000 34 H 9.886222 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681991 0.000000 36 H 9.892012 2.505137 4.715656 4.516771 1.771068 37 H 8.973425 2.479928 4.891429 4.823016 1.768440 38 H 8.688012 4.021712 2.538030 3.479887 3.448042 39 H 10.405970 4.269857 4.487346 4.652020 3.446326 40 H 13.891130 4.515130 6.118418 4.702040 6.468376 41 H 12.874685 5.757678 6.553065 6.206233 5.492555 42 H 11.935974 4.685965 3.633566 2.541751 6.704950 43 H 6.618127 5.157120 4.593348 5.157135 5.899027 44 H 11.396545 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836609 5.865840 6.895579 6.650217 46 H 4.586521 5.539875 4.524902 5.958727 3.686525 47 H 2.666466 8.938911 7.668186 8.969832 8.116808 48 H 2.667199 8.010818 6.718802 8.293308 5.949840 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046412 4.599162 2.390652 0.000000 40 H 4.994807 6.192366 5.970175 4.938494 0.000000 41 H 4.430766 6.196508 4.715911 2.495081 4.285203 42 H 6.209648 6.989641 4.556370 5.338336 4.225045 43 H 6.830800 5.667522 6.562436 8.233632 9.334851 44 H 7.100686 8.264438 3.741263 4.581380 6.583569 45 H 7.981687 6.759186 7.385350 9.195618 11.159101 46 H 5.409147 4.818996 4.404719 5.906532 9.444274 47 H 9.681142 8.514747 8.760344 10.623427 13.249252 48 H 7.714031 7.088297 6.465729 7.962753 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482552 4.154861 9.288148 0.000000 45 H 11.553776 9.165580 2.252280 10.218977 0.000000 46 H 8.366598 8.073614 4.772866 7.742078 4.281010 47 H 13.082167 11.133673 4.696169 11.496058 2.449882 48 H 10.389590 10.275656 6.323407 9.379178 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945216895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546976389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000642 -0.000003410 -0.000002057 2 9 0.000000357 -0.000003667 -0.000001003 3 9 0.000000193 -0.000000297 -0.000000920 4 8 -0.000000208 0.000001445 0.000000598 5 7 -0.000000551 -0.000001932 0.000002996 6 7 0.000000402 0.000000226 -0.000001359 7 7 -0.000001037 -0.000000223 0.000004140 8 7 -0.000001183 -0.000002297 0.000005027 9 7 -0.000000389 0.000005460 0.000000890 10 6 -0.000000026 -0.000000383 -0.000000033 11 6 0.000000489 -0.000000675 -0.000001979 12 6 -0.000000283 -0.000001942 0.000001315 13 6 0.000000086 -0.000000358 -0.000000305 14 6 0.000000777 0.000001053 -0.000003273 15 6 0.000000451 -0.000001103 -0.000001838 16 6 0.000000286 -0.000001971 -0.000000798 17 6 -0.000000035 0.000001335 -0.000000012 18 6 0.000000389 -0.000000589 -0.000001236 19 6 0.000000247 -0.000002025 -0.000001013 20 6 0.000000020 0.000001387 -0.000000228 21 6 -0.000000817 -0.000003201 0.000003616 22 6 0.000000477 -0.000002500 -0.000001728 23 6 0.000000255 -0.000000302 -0.000000646 24 6 0.000000094 0.000000666 -0.000000837 25 6 -0.000001350 -0.000000698 0.000005334 26 6 0.000000187 0.000000002 -0.000000881 27 6 -0.000000009 0.000002604 -0.000000287 28 6 0.000000075 0.000001221 -0.000000404 29 6 -0.000000166 0.000003846 0.000000063 30 6 -0.000000131 0.000003139 0.000000134 31 6 -0.000000170 0.000004407 0.000000450 32 1 0.000000718 -0.000001963 -0.000002593 33 1 -0.000000366 -0.000001714 0.000001705 34 1 -0.000000083 -0.000003386 0.000000773 35 1 0.000000617 0.000002316 -0.000002746 36 1 0.000000801 0.000001341 -0.000003449 37 1 0.000001136 0.000000740 -0.000004680 38 1 -0.000000508 0.000001490 0.000001931 39 1 -0.000000160 0.000002633 0.000000327 40 1 0.000000437 -0.000003334 -0.000001336 41 1 -0.000000074 0.000002692 -0.000000027 42 1 -0.000000649 -0.000004585 0.000003145 43 1 0.000000483 -0.000003465 -0.000001627 44 1 -0.000001581 0.000000328 0.000006417 45 1 0.000000348 -0.000001475 -0.000001195 46 1 -0.000000002 0.000003131 -0.000000362 47 1 0.000000078 0.000000692 -0.000000423 48 1 -0.000000267 0.000005342 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000025 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= -6.28D-11 DEPred=-4.48D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00252 0.00306 0.00333 0.00617 Eigenvalues --- 0.00737 0.01012 0.01386 0.01557 0.01604 Eigenvalues --- 0.01806 0.01884 0.01965 0.02122 0.02137 Eigenvalues --- 0.02180 0.02188 0.02205 0.02225 0.02238 Eigenvalues --- 0.02243 0.02247 0.02257 0.02287 0.02307 Eigenvalues --- 0.02315 0.02327 0.02330 0.02352 0.02502 Eigenvalues --- 0.02528 0.02575 0.03150 0.03910 0.04110 Eigenvalues --- 0.04878 0.04961 0.05250 0.05634 0.05678 Eigenvalues --- 0.05775 0.06043 0.06199 0.06516 0.06670 Eigenvalues --- 0.07768 0.08364 0.08526 0.09324 0.12652 Eigenvalues --- 0.14890 0.15380 0.15657 0.15990 0.15998 Eigenvalues --- 0.16001 0.16006 0.16011 0.16022 0.16039 Eigenvalues --- 0.16075 0.16083 0.16186 0.16887 0.17177 Eigenvalues --- 0.18472 0.19915 0.20964 0.21994 0.22318 Eigenvalues --- 0.22841 0.22930 0.23389 0.24111 0.24251 Eigenvalues --- 0.24545 0.24766 0.24957 0.25000 0.25084 Eigenvalues --- 0.25353 0.25856 0.26231 0.27379 0.27605 Eigenvalues --- 0.29217 0.29646 0.29765 0.31113 0.32533 Eigenvalues --- 0.32749 0.33159 0.33816 0.34916 0.34975 Eigenvalues --- 0.35051 0.35109 0.35428 0.35645 0.35893 Eigenvalues --- 0.35941 0.35988 0.36018 0.36040 0.36063 Eigenvalues --- 0.36160 0.36370 0.36489 0.36543 0.36692 Eigenvalues --- 0.37148 0.41864 0.42970 0.43272 0.43618 Eigenvalues --- 0.43982 0.44955 0.45756 0.46244 0.46816 Eigenvalues --- 0.47197 0.47495 0.47859 0.48194 0.48464 Eigenvalues --- 0.49007 0.49356 0.49909 0.50686 0.52955 Eigenvalues --- 0.53741 0.53952 0.56529 0.57147 0.61312 Eigenvalues --- 0.65798 0.66193 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.34731633D-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: 0.79383 0.20617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 -0.00000 0.00000 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3.13980 -0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 -0.00000 0.00000 0.00000 -0.00159 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 0.000009 0.000004 NO Predicted change in Energy=-3.295289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575602 2.602850 2 9 0 -3.555522 -0.939190 1.736267 3 9 0 -6.925957 -0.954090 -1.501476 4 8 0 -0.782202 0.310128 -1.217511 5 7 0 -2.177659 1.986196 0.806226 6 7 0 1.561673 -1.046290 0.238714 7 7 0 -1.968569 2.726223 -0.303398 8 7 0 -3.789724 3.459424 0.799813 9 7 0 8.652801 0.785408 -1.743774 10 6 0 -1.501965 -0.187024 -0.117408 11 6 0 -0.865045 -1.549577 0.272176 12 6 0 -1.371993 0.812382 1.051562 13 6 0 -2.968244 -0.396568 -0.486171 14 6 0 -0.773327 -2.476922 -0.936288 15 6 0 0.490030 -1.368825 0.889346 16 6 0 -3.929121 -0.765144 0.447858 17 6 0 -3.408109 -0.224618 -1.795766 18 6 0 2.653995 -0.937605 1.067527 19 6 0 -5.261122 -0.958809 0.142355 20 6 0 -4.735913 -0.409054 -2.155705 21 6 0 -3.272563 2.426769 1.439563 22 6 0 2.394062 -1.187728 2.387600 23 6 0 -5.639508 -0.773207 -1.175257 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960298 3.596858 -0.258814 26 6 0 5.119911 -0.547998 1.251931 27 6 0 4.023262 -0.240642 -0.870649 28 6 0 6.329639 -0.198297 0.684500 29 6 0 5.228527 0.109778 -1.449154 30 6 0 6.390542 0.133377 -0.673018 31 6 0 7.638633 0.493297 -1.263964 32 1 0 -1.521601 -1.989185 1.023959 33 1 0 -0.327886 1.109793 1.131712 34 1 0 -1.694869 0.379527 1.993342 35 1 0 -0.095318 -2.053757 -1.672938 36 1 0 -1.753107 -2.610054 -1.391955 37 1 0 -0.396283 -3.451831 -0.632654 38 1 0 -1.016348 1.248808 -1.307199 39 1 0 -2.679268 0.054700 -2.541714 40 1 0 -5.972494 -1.239934 0.903183 41 1 0 -5.070489 -0.274798 -3.173318 42 1 0 -3.641621 1.975399 2.345264 43 1 0 3.068413 -1.165630 3.226098 44 1 0 -3.080705 4.355176 -1.014036 45 1 0 5.090463 -0.809697 2.300136 46 1 0 3.118771 -0.260771 -1.459938 47 1 0 7.229066 -0.182798 1.282640 48 1 0 5.277258 0.366190 -2.497538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524680 4.239918 6.278902 0.000000 5 N 4.943238 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664676 3.074770 4.847746 7 N 5.856305 4.484853 6.289339 2.842637 1.350046 8 N 7.009578 4.503289 5.883111 4.799255 2.183849 9 N 9.330413 12.811248 15.677444 9.461614 11.191214 10 C 3.789587 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546223 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153044 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979313 4.287148 16 C 5.207234 1.352726 3.580032 3.719242 3.281146 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245424 9.918444 4.311113 5.653475 19 C 6.516565 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588564 21 C 5.786596 3.390837 5.781626 4.212138 1.339416 22 C 1.711089 5.990288 10.101597 5.032798 5.785773 23 C 7.458878 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617694 11.062503 5.106272 6.648240 25 C 6.974709 4.991030 6.162937 4.057807 2.083522 26 C 4.695920 8.697744 12.363215 6.455189 7.737915 27 C 4.961597 8.044995 10.990557 4.849345 6.798686 28 C 6.066681 9.968528 13.455874 7.379325 8.784131 29 C 6.276375 9.402487 12.201067 6.018527 7.966133 30 C 6.750103 10.289764 13.386488 7.195552 8.890172 31 C 8.173335 11.677436 14.638259 8.422956 10.142684 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243319 3.870588 7.397826 2.522839 2.072603 34 H 3.182734 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983768 6.920715 2.503433 5.177221 36 H 4.821980 3.978223 5.432549 3.082296 5.112510 37 H 3.909374 4.680378 7.044871 3.826660 5.900493 38 H 5.133781 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897562 40 H 6.933895 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646900 2.978778 5.845184 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581114 44 H 7.928747 5.984975 6.573573 4.656922 3.121043 45 H 4.426280 8.665320 12.604263 6.936573 7.929337 46 H 4.887389 7.431162 10.068713 3.949973 6.183570 47 H 6.765479 10.820593 14.446829 8.406792 9.665298 48 H 7.096326 9.881656 12.314777 6.193438 8.313547 6 7 8 9 10 6 N 0.000000 7 N 5.195031 0.000000 8 N 7.018101 2.251947 0.000000 9 N 7.587455 10.892885 12.978314 0.000000 10 C 3.201724 2.956234 4.401332 10.330051 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566760 2.419630 3.593833 10.407264 1.543436 13 C 4.633329 3.283988 4.146958 11.748503 1.526391 14 C 2.979859 5.376046 6.881344 10.007333 2.538722 15 C 1.294515 4.923084 6.452620 8.843352 2.525520 16 C 5.501963 4.074039 4.241495 12.865155 2.558287 17 C 5.432585 3.606508 4.522702 12.103239 2.540017 18 C 1.375468 6.055673 7.805579 6.845280 4.386280 19 C 6.824035 4.961760 4.702983 14.149100 3.846347 20 C 6.767488 4.573750 4.959383 13.448200 3.829148 21 C 6.072397 2.197268 1.320271 12.451587 3.520098 22 C 2.308807 6.449266 7.896601 7.754568 4.738723 23 C 7.343765 5.146060 5.023720 14.388279 4.310675 24 C 2.447193 6.821722 8.732739 5.378979 5.498703 25 C 6.500352 1.320424 1.351861 12.040491 4.057646 26 C 3.733090 7.961540 9.779849 4.820117 6.771605 27 C 2.817654 6.710148 8.804753 4.821593 5.576592 28 C 4.863263 8.853757 10.760750 3.501610 7.872560 29 C 4.198954 7.743173 9.879617 3.502703 6.867398 30 C 5.053795 8.759806 10.810626 2.586403 7.918524 31 C 6.446536 9.909943 11.986010 1.159346 9.237314 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002761 2.713711 4.197053 9.435380 2.149534 34 H 3.964434 3.294982 3.911355 11.009316 2.193959 35 H 2.723054 5.313465 7.082252 9.197579 2.807672 36 H 4.011509 5.450434 6.766847 10.951523 2.749294 37 H 3.221722 6.383482 7.831529 10.053591 3.485251 38 H 3.781998 2.024128 4.125281 9.690087 1.926924 39 H 5.189271 3.556991 4.898067 11.383604 2.705870 40 H 7.565889 5.763476 5.182580 15.000255 4.704875 41 H 7.498182 5.183095 5.600941 13.838220 4.699006 42 H 6.375141 3.221530 2.147717 13.011116 3.913944 43 H 3.347980 7.278396 8.620443 7.726032 5.746743 44 H 7.231658 2.096506 2.143625 12.286208 4.891619 45 H 4.093629 8.313305 9.966649 5.620305 7.049280 46 H 2.434546 6.011717 8.165393 5.639197 4.812383 47 H 5.827070 9.776216 11.615190 3.481900 8.842570 48 H 4.825738 7.930070 10.131672 3.483991 7.206173 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389908 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431078 5.994750 5.372743 22 C 3.902273 4.468625 6.135049 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161343 6.495273 24 C 4.917639 5.528284 6.988325 5.287374 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635933 8.274188 6.575660 4.716039 27 C 5.187958 5.823447 7.003805 5.292686 4.105375 28 C 7.332084 7.776332 9.373389 7.633559 5.959290 29 C 6.545843 7.093243 8.268662 6.555631 5.487094 30 C 7.507947 7.980738 9.375640 7.629154 6.285987 31 C 8.879505 9.308860 10.672519 8.926962 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942926 2.859630 3.754556 6.230478 5.511267 43 H 4.934082 5.325255 7.128368 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778895 8.536799 6.902037 4.844268 46 H 4.531229 5.256069 6.165908 4.509320 3.695565 47 H 8.270657 8.661524 10.351788 8.615390 6.853900 48 H 7.004953 7.550347 8.521485 6.865156 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742099 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406296 4.185162 6.825065 4.135124 4.807207 22 C 6.627504 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711506 1.466544 9.225503 9.080084 25 C 4.523833 4.143240 7.337631 5.119456 4.774761 26 C 9.087280 9.062017 2.503305 10.448242 10.429216 27 C 8.077991 7.488749 2.473293 9.367055 8.854540 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392904 8.650054 3.749521 10.663372 10.002922 30 C 10.419171 9.869259 4.258906 11.731111 11.237908 31 C 11.761247 11.082812 5.685943 13.057183 12.439406 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617675 5.440106 5.704797 34 H 2.947995 4.202086 4.637304 4.235027 5.204268 35 H 4.566874 3.786214 4.039142 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564956 4.303039 5.521092 5.514578 38 H 3.952274 2.851351 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345651 4.694969 7.053580 4.010631 5.209781 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392088 4.657554 8.076708 5.859172 5.171170 45 H 9.207921 9.452219 2.733507 10.575138 10.796884 46 H 7.318938 6.535614 2.657481 8.560211 7.886833 47 H 11.204513 11.073744 4.641905 12.566114 12.451270 48 H 9.732044 8.733678 4.614226 10.944501 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762306 8.797956 0.000000 24 C 7.878590 2.532867 9.734275 0.000000 25 C 2.085930 7.652773 5.207255 8.105114 0.000000 26 C 8.906069 3.021465 11.032092 1.398743 9.206082 27 C 8.104395 3.763968 9.682227 1.398494 7.991924 28 C 9.983154 4.400942 12.126405 2.417226 10.079482 29 C 9.272630 4.943521 10.907284 2.417659 8.979615 30 C 10.153730 5.204282 12.074611 2.792577 9.980253 31 C 11.406208 6.607972 13.338700 4.219633 11.089624 32 H 4.768567 4.223064 4.824138 5.677384 5.909249 33 H 3.240420 3.776885 6.089427 4.642027 3.879259 34 H 2.643291 4.396713 5.189316 5.919749 4.126104 35 H 6.313292 4.840970 5.711876 4.818376 6.491325 36 H 5.974598 5.788528 4.304076 6.340352 6.423945 37 H 6.864765 4.694051 5.912770 5.331806 7.509857 38 H 3.744703 5.587409 5.047728 5.585466 3.223568 39 H 4.672181 7.181953 3.363874 7.314767 4.223446 40 H 4.584980 8.497380 2.156068 9.953547 5.815335 41 H 5.640007 9.352902 2.136455 9.738873 5.285543 42 H 1.077141 6.814443 4.892898 8.220895 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501058 5.733565 8.715828 1.076988 45 H 9.008634 2.724176 11.278828 2.156086 9.527890 46 H 7.515260 4.023432 8.777874 2.138731 7.299252 47 H 10.822138 5.060443 13.114497 3.397066 10.976566 48 H 9.635673 5.881501 11.055425 3.397676 9.127235 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489069 8.365824 33 H 5.695719 4.976506 6.799539 6.207626 7.024793 34 H 6.917457 6.425268 8.151053 7.736728 8.517272 35 H 6.166099 4.570969 7.090862 5.751025 6.917353 36 H 7.647260 6.265166 8.686715 7.492928 8.623358 37 H 6.512472 5.468158 7.586725 6.707474 7.675697 38 H 6.887040 5.273206 7.747548 6.349488 7.517206 39 H 8.693801 6.914014 9.572506 7.983104 9.260651 40 H 11.119435 10.200990 12.348089 11.524672 12.538542 41 H 11.113133 9.380818 12.035428 10.449419 11.737688 42 H 9.182993 8.602521 10.339687 9.826377 10.637075 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819665 8.462176 10.591209 9.341095 10.375181 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341748 3.322684 0.000000 34 H 9.886215 2.565253 1.773228 0.000000 35 H 8.152837 3.051509 4.234170 4.681991 0.000000 36 H 9.892015 2.505137 4.715656 4.516771 1.771068 37 H 8.973431 2.479928 4.891429 4.823016 1.768440 38 H 8.688001 4.021712 2.538029 3.479886 3.448042 39 H 10.405965 4.269857 4.487346 4.652020 3.446325 40 H 13.891126 4.515131 6.118418 4.702040 6.468377 41 H 12.874680 5.757678 6.553065 6.206233 5.492555 42 H 11.935967 4.685963 3.633569 2.541752 6.704947 43 H 6.618127 5.157120 4.593348 5.157136 5.899027 44 H 11.396524 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865847 6.895585 6.650213 46 H 4.586521 5.539875 4.524880 5.958713 3.686535 47 H 2.666466 8.938911 7.668187 8.969834 8.116806 48 H 2.667199 8.010819 6.718783 8.293294 5.949848 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046412 4.599162 2.390654 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715913 2.495081 4.285203 42 H 6.209643 6.989638 4.556367 5.338330 4.225036 43 H 6.830800 5.667521 6.562435 8.233632 9.334851 44 H 7.100687 8.264437 3.741261 4.581380 6.583572 45 H 7.981684 6.759179 7.385353 9.195619 11.159103 46 H 5.409154 4.819011 4.404698 5.906524 9.444268 47 H 9.681140 8.514744 8.760343 10.623426 13.249253 48 H 7.714038 7.088310 6.465709 7.962744 11.861764 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482554 4.154861 9.288147 0.000000 45 H 11.553777 9.165592 2.252283 10.218983 0.000000 46 H 8.366591 8.073594 4.772865 7.742047 4.281010 47 H 13.082166 11.133680 4.696171 11.496055 2.449882 48 H 10.389582 10.275636 6.323407 9.379143 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948191736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549951179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3294 2987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000612 -0.000003397 -0.000002102 2 9 0.000000362 -0.000003666 -0.000001028 3 9 0.000000244 -0.000000291 -0.000000900 4 8 -0.000000210 0.000001426 0.000000618 5 7 -0.000000751 -0.000001810 0.000003018 6 7 0.000000245 0.000000169 -0.000001383 7 7 -0.000000967 -0.000000283 0.000004000 8 7 -0.000001216 -0.000002487 0.000005250 9 7 -0.000000411 0.000005420 0.000000897 10 6 0.000000060 -0.000000350 -0.000000073 11 6 0.000000531 -0.000000681 -0.000001975 12 6 -0.000000258 -0.000001968 0.000001347 13 6 0.000000079 -0.000000351 -0.000000265 14 6 0.000000790 0.000001041 -0.000003305 15 6 0.000000500 -0.000001058 -0.000001835 16 6 0.000000253 -0.000001996 -0.000000763 17 6 -0.000000035 0.000001343 -0.000000040 18 6 0.000000349 -0.000000561 -0.000001313 19 6 0.000000313 -0.000002024 -0.000000969 20 6 0.000000024 0.000001388 -0.000000238 21 6 -0.000000835 -0.000003156 0.000003714 22 6 0.000000457 -0.000002540 -0.000001581 23 6 0.000000150 -0.000000309 -0.000000714 24 6 0.000000223 0.000000694 -0.000000825 25 6 -0.000001233 -0.000000685 0.000005296 26 6 0.000000182 0.000000012 -0.000000836 27 6 0.000000018 0.000002607 -0.000000377 28 6 0.000000047 0.000001218 -0.000000334 29 6 -0.000000185 0.000003828 0.000000046 30 6 -0.000000149 0.000003146 0.000000048 31 6 -0.000000149 0.000004451 0.000000459 32 1 0.000000699 -0.000001964 -0.000002589 33 1 -0.000000387 -0.000001701 0.000001715 34 1 -0.000000081 -0.000003387 0.000000742 35 1 0.000000599 0.000002306 -0.000002727 36 1 0.000000811 0.000001343 -0.000003444 37 1 0.000001129 0.000000752 -0.000004685 38 1 -0.000000519 0.000001478 0.000001939 39 1 -0.000000163 0.000002635 0.000000336 40 1 0.000000431 -0.000003337 -0.000001345 41 1 -0.000000074 0.000002693 -0.000000025 42 1 -0.000000606 -0.000004535 0.000003038 43 1 0.000000521 -0.000003469 -0.000001602 44 1 -0.000001588 0.000000374 0.000006361 45 1 0.000000345 -0.000001457 -0.000001214 46 1 -0.000000002 0.000003116 -0.000000354 47 1 0.000000103 0.000000708 -0.000000416 48 1 -0.000000256 0.000005317 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 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= -2.09D-11 DEPred=-3.30D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00228 0.00305 0.00336 0.00609 Eigenvalues --- 0.00744 0.01010 0.01391 0.01554 0.01603 Eigenvalues --- 0.01801 0.01881 0.01964 0.02122 0.02136 Eigenvalues --- 0.02180 0.02189 0.02205 0.02227 0.02238 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02308 Eigenvalues --- 0.02315 0.02324 0.02329 0.02352 0.02508 Eigenvalues --- 0.02528 0.02574 0.03152 0.03902 0.04103 Eigenvalues --- 0.04855 0.04957 0.05252 0.05633 0.05678 Eigenvalues --- 0.05775 0.06049 0.06229 0.06534 0.06723 Eigenvalues --- 0.07779 0.08346 0.08463 0.09330 0.12608 Eigenvalues --- 0.14874 0.15373 0.15668 0.15992 0.15999 Eigenvalues --- 0.16001 0.16006 0.16011 0.16021 0.16038 Eigenvalues --- 0.16058 0.16082 0.16187 0.16864 0.17172 Eigenvalues --- 0.18484 0.19922 0.21024 0.21985 0.22317 Eigenvalues --- 0.22855 0.22931 0.23383 0.24093 0.24225 Eigenvalues --- 0.24536 0.24762 0.24959 0.24996 0.25086 Eigenvalues --- 0.25326 0.25857 0.26231 0.27383 0.27667 Eigenvalues --- 0.29233 0.29636 0.29764 0.31372 0.32530 Eigenvalues --- 0.32837 0.33186 0.33854 0.34918 0.34976 Eigenvalues --- 0.35050 0.35115 0.35428 0.35631 0.35895 Eigenvalues --- 0.35942 0.35984 0.36019 0.36047 0.36061 Eigenvalues --- 0.36160 0.36369 0.36495 0.36542 0.36693 Eigenvalues --- 0.37241 0.41839 0.42967 0.43256 0.43576 Eigenvalues --- 0.43950 0.44913 0.45779 0.46223 0.46843 Eigenvalues --- 0.47181 0.47478 0.47855 0.48222 0.48458 Eigenvalues --- 0.49054 0.49409 0.49898 0.50671 0.53005 Eigenvalues --- 0.53736 0.53945 0.56601 0.57151 0.61559 Eigenvalues --- 0.65758 0.66180 1.29064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.04802612D-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= 1.29047302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 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1.06095 0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96713 0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00000 0.00000 -2.24148 D15 -0.17317 0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84894 -0.00000 0.00000 -0.00001 -0.00001 1.84893 D64 -1.28494 -0.00000 0.00000 -0.00001 -0.00001 -1.28495 D65 -2.27319 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0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 0.00000 -0.00003 -0.00003 -3.05223 D90 0.08930 -0.00000 0.00000 -0.00004 -0.00004 0.08927 D91 0.09314 -0.00000 0.00000 -0.00004 -0.00004 0.09310 D92 -3.04855 -0.00000 0.00000 -0.00004 -0.00004 -3.04859 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-4.584402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575587 2.602846 2 9 0 -3.555523 -0.939207 1.736261 3 9 0 -6.925955 -0.954093 -1.501486 4 8 0 -0.782205 0.310144 -1.217505 5 7 0 -2.177672 1.986194 0.806241 6 7 0 1.561676 -1.046287 0.238708 7 7 0 -1.968584 2.726227 -0.303379 8 7 0 -3.789741 3.459417 0.799836 9 7 0 8.652816 0.785371 -1.743779 10 6 0 -1.501967 -0.187018 -0.117406 11 6 0 -0.865043 -1.549571 0.272170 12 6 0 -1.372001 0.812381 1.051571 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773322 -2.476908 -0.936300 15 6 0 0.490032 -1.368817 0.889340 16 6 0 -3.929121 -0.765152 0.447852 17 6 0 -3.408109 -0.224605 -1.795767 18 6 0 2.653998 -0.937598 1.067523 19 6 0 -5.261121 -0.958820 0.142347 20 6 0 -4.735912 -0.409043 -2.155709 21 6 0 -3.272577 2.426759 1.439581 22 6 0 2.394062 -1.187715 2.387597 23 6 0 -5.639506 -0.773208 -1.175265 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960314 3.596860 -0.258789 26 6 0 5.119907 -0.547955 1.251939 27 6 0 4.023278 -0.240692 -0.870665 28 6 0 6.329637 -0.198263 0.684508 29 6 0 5.228546 0.109717 -1.449171 30 6 0 6.390552 0.133359 -0.673023 31 6 0 7.638646 0.493269 -1.263969 32 1 0 -1.521597 -1.989185 1.023950 33 1 0 -0.327896 1.109796 1.131725 34 1 0 -1.694877 0.379519 1.993348 35 1 0 -0.095315 -2.053737 -1.672948 36 1 0 -1.753102 -2.610041 -1.391967 37 1 0 -0.396273 -3.451818 -0.632672 38 1 0 -1.016353 1.248823 -1.307187 39 1 0 -2.679269 0.054721 -2.541711 40 1 0 -5.972493 -1.239954 0.903172 41 1 0 -5.070488 -0.274780 -3.173320 42 1 0 -3.641633 1.975383 2.345279 43 1 0 3.068412 -1.165617 3.226095 44 1 0 -3.080724 4.355181 -1.014007 45 1 0 5.090450 -0.809609 2.300155 46 1 0 3.118794 -0.260853 -1.459963 47 1 0 7.229057 -0.182729 1.282658 48 1 0 5.277286 0.366090 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524672 4.239918 6.278902 0.000000 5 N 4.943226 3.364727 6.042937 2.975234 0.000000 6 N 2.557740 5.332903 8.664678 3.074775 4.847757 7 N 5.856292 4.484855 6.289336 2.842636 1.350046 8 N 7.009566 4.503293 5.883111 4.799256 2.183849 9 N 9.330413 12.811261 15.677454 9.461629 11.191249 10 C 3.789580 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343115 2.384226 3.809181 12 C 3.546212 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153041 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979311 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311114 5.653482 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588562 21 C 5.786584 3.390842 5.781627 4.212139 1.339416 22 C 1.711089 5.990289 10.101597 5.032793 5.785770 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617700 11.062507 5.106278 6.648255 25 C 6.974697 4.991033 6.162935 4.057807 2.083522 26 C 4.695919 8.697743 12.363215 6.455184 7.737907 27 C 4.961598 8.045011 10.990567 4.849369 6.798735 28 C 6.066681 9.968530 13.455875 7.379324 8.784132 29 C 6.276377 9.402504 12.201078 6.018551 7.966185 30 C 6.750103 10.289774 13.386495 7.195564 8.890201 31 C 8.173335 11.677448 14.638267 8.422970 10.142716 32 H 2.790244 2.397227 6.054447 3.295108 4.035031 33 H 3.243305 3.870589 7.397825 2.522840 2.072603 34 H 3.182724 2.295025 6.430907 3.338766 2.055169 35 H 4.383064 4.983766 6.920712 2.503433 5.177222 36 H 4.821984 3.978218 5.432547 3.082298 5.112509 37 H 3.909384 4.680375 7.044871 3.826660 5.900493 38 H 5.133771 4.527409 6.309832 0.971590 2.521696 39 H 6.389511 4.478478 4.487105 2.327577 3.897559 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414545 42 H 5.646889 2.978784 5.845186 4.862385 2.124133 43 H 2.443595 6.793186 11.058125 6.062236 6.581109 44 H 7.928734 5.984978 6.573571 4.656923 3.121043 45 H 4.426278 8.665311 12.604259 6.936559 7.929305 46 H 4.887392 7.431186 10.068728 3.950015 6.183644 47 H 6.765478 10.820591 14.446827 8.406786 9.665286 48 H 7.096328 9.881679 12.314793 6.193472 8.313618 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892925 12.978357 0.000000 10 C 3.201729 2.956233 4.401333 10.330066 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566771 2.419630 3.593833 10.407290 1.543436 13 C 4.633333 3.283987 4.146959 11.748515 1.526391 14 C 2.979855 5.376045 6.881345 10.007326 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074038 4.241498 12.865167 2.558287 17 C 5.432588 3.606504 4.522700 12.103251 2.540017 18 C 1.375469 6.055679 7.805586 6.845281 4.386282 19 C 6.824038 4.961758 4.702985 14.149110 3.846347 20 C 6.767490 4.573746 4.959382 13.448210 3.829148 21 C 6.072408 2.197268 1.320271 12.451624 3.520099 22 C 2.308807 6.449261 7.896597 7.754569 4.738721 23 C 7.343767 5.146057 5.023721 14.388289 4.310675 24 C 2.447194 6.821738 8.732755 5.378979 5.498710 25 C 6.500363 1.320424 1.351861 12.040535 4.057647 26 C 3.733092 7.961531 9.779839 4.820117 6.771602 27 C 2.817654 6.710203 8.804808 4.821593 5.576613 28 C 4.863264 8.853758 10.760750 3.501610 7.872561 29 C 4.198954 7.743231 9.879677 3.502704 6.867419 30 C 5.053796 8.759837 10.810659 2.586403 7.918535 31 C 6.446537 9.909980 11.986049 1.159346 9.237327 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002774 2.713712 4.197052 9.435410 2.149534 34 H 3.964444 3.294982 3.911355 11.009341 2.193959 35 H 2.723051 5.313465 7.082253 9.197573 2.807672 36 H 4.011506 5.450433 6.766847 10.951517 2.749294 37 H 3.221715 6.383481 7.831530 10.053574 3.485251 38 H 3.782004 2.024128 4.125282 9.690111 1.926924 39 H 5.189274 3.556986 4.898065 11.383616 2.705870 40 H 7.565892 5.763475 5.182583 15.000265 4.704875 41 H 7.498184 5.183090 5.600939 13.838229 4.699006 42 H 6.375152 3.221530 2.147717 13.011150 3.913945 43 H 3.347980 7.278390 8.620437 7.726032 5.746740 44 H 7.231669 2.096506 2.143625 12.286256 4.891619 45 H 4.093632 8.313272 9.966611 5.620304 7.049268 46 H 2.434545 6.011801 8.165474 5.639197 4.812416 47 H 5.827072 9.776203 11.615174 3.481900 8.842566 48 H 4.825738 7.930152 10.131757 3.483991 7.206202 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847734 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389914 5.858012 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858849 5.813937 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431079 5.994751 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528297 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635927 8.274186 6.575667 4.716040 27 C 5.187958 5.823486 7.003822 5.292668 4.105376 28 C 7.332085 7.776334 9.373390 7.633562 5.959291 29 C 6.545843 7.093283 8.268680 6.555614 5.487095 30 C 7.507948 7.980760 9.375650 7.629148 6.285988 31 C 8.879507 9.308884 10.672531 8.926955 7.694595 32 H 1.090641 2.805693 2.628631 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085616 2.893405 4.194195 3.008212 35 H 2.151777 4.155426 3.522553 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752026 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882934 40 H 5.155587 5.039705 3.415712 5.651999 6.463824 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754558 6.230479 5.511270 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334679 6.778871 8.536790 6.902054 4.844270 46 H 4.531229 5.256128 6.165933 4.509290 3.695565 47 H 8.270659 8.661516 10.351785 8.615399 6.853901 48 H 7.004953 7.550400 8.521509 6.865132 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742101 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185161 6.825072 4.135126 4.807206 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711510 1.466544 9.225507 9.080087 25 C 4.523834 4.143237 7.337637 5.119457 4.774757 26 C 9.087279 9.062015 2.503306 10.448241 10.429215 27 C 8.078007 7.488763 2.473293 9.367068 8.854552 28 C 10.277135 10.048689 3.768772 11.628330 11.426182 29 C 9.392920 8.650069 3.749522 10.663386 10.002936 30 C 10.419181 9.869267 4.258907 11.731119 11.237916 31 C 11.761258 11.082822 5.685944 13.057192 12.439415 32 H 2.761579 3.824065 4.306196 3.977803 4.789458 33 H 4.117273 4.454048 3.617683 5.440106 5.704796 34 H 2.947995 4.202085 4.637311 4.235027 5.204267 35 H 4.566871 3.786213 4.039142 5.583878 4.947041 36 H 3.394644 2.931281 5.316830 4.169754 3.784819 37 H 4.568010 4.564958 4.303036 5.521090 5.514579 38 H 3.952275 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694970 7.053587 4.010636 5.209782 43 H 7.539527 8.249237 2.209788 8.884446 9.510189 44 H 5.392089 4.657550 8.076714 5.859172 5.171166 45 H 9.207913 9.452212 2.733507 10.575132 10.796877 46 H 7.318961 6.535636 2.657482 8.560230 7.886852 47 H 11.204511 11.073742 4.641905 12.566112 12.451268 48 H 9.732066 8.733700 4.614226 10.944520 10.048971 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878606 2.532867 9.734279 0.000000 25 C 2.085930 7.652768 5.207253 8.105130 0.000000 26 C 8.906060 3.021464 11.032091 1.398743 9.206072 27 C 8.104444 3.763969 9.682239 1.398494 7.991981 28 C 9.983155 4.400941 12.126406 2.417226 10.079483 29 C 9.272683 4.943522 10.907297 2.417659 8.979677 30 C 10.153759 5.204283 12.074618 2.792578 9.980287 31 C 11.406242 6.607972 13.338709 4.219634 11.089663 32 H 4.768568 4.223064 4.824140 5.677384 5.909250 33 H 3.240419 3.776880 6.089426 4.642043 3.879258 34 H 2.643291 4.396712 5.189315 5.919762 4.126104 35 H 6.313293 4.840972 5.711874 4.818374 6.491326 36 H 5.974598 5.788530 4.304075 6.340350 6.423945 37 H 6.864766 4.694055 5.912770 5.331798 7.509857 38 H 3.744704 5.587403 5.047728 5.585475 3.223569 39 H 4.672180 7.181950 3.363874 7.314770 4.223442 40 H 4.584983 8.497381 2.156068 9.953552 5.815337 41 H 5.640005 9.352900 2.136455 9.738876 5.285539 42 H 1.077141 6.814440 4.892901 8.220909 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436299 44 H 3.126614 8.501052 5.733563 8.715845 1.076988 45 H 9.008600 2.724173 11.278822 2.156087 9.527853 46 H 7.515333 4.023435 8.777892 2.138731 7.299338 47 H 10.822124 5.060441 13.114495 3.397067 10.976550 48 H 9.635746 5.881503 11.055443 3.397677 9.127324 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695712 4.976554 6.799541 6.207674 7.024819 34 H 6.917454 6.425303 8.151056 7.736763 8.517293 35 H 6.166107 4.570951 7.090867 5.751009 6.917348 36 H 7.647266 6.265152 8.686719 7.492914 8.623353 37 H 6.512482 5.468126 7.586729 6.707443 7.675683 38 H 6.887033 5.273243 7.747547 6.349526 7.517225 39 H 8.693799 6.914029 9.572507 7.983120 9.260660 40 H 11.119435 10.201002 12.348091 11.524686 12.538550 41 H 11.113131 9.380829 12.035429 10.449431 11.737695 42 H 9.182985 8.602566 10.339688 9.826425 10.637102 43 H 2.913320 4.307052 4.246296 5.305729 5.284607 44 H 9.819654 8.462236 10.591209 9.341161 10.375216 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341777 3.322683 0.000000 34 H 9.886238 2.565252 1.773227 0.000000 35 H 8.152831 3.051509 4.234173 4.681992 0.000000 36 H 9.892009 2.505137 4.715657 4.516770 1.771068 37 H 8.973415 2.479928 4.891430 4.823016 1.768440 38 H 8.688023 4.021712 2.538029 3.479886 3.448042 39 H 10.405975 4.269860 4.487345 4.652019 3.446326 40 H 13.891136 4.515131 6.118418 4.702039 6.468373 41 H 12.874689 5.757681 6.553063 6.206232 5.492554 42 H 11.935998 4.685965 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593343 5.157134 5.899029 44 H 11.396567 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836612 5.865817 6.895565 6.650230 46 H 4.586521 5.539872 4.524952 5.958763 3.686502 47 H 2.666467 8.938912 7.668177 8.969827 8.116816 48 H 2.667200 8.010816 6.718845 8.293341 5.949823 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789102 0.000000 39 H 3.046417 4.599165 2.390652 0.000000 40 H 4.994804 6.192364 5.970177 4.938494 0.000000 41 H 4.430769 6.196510 4.715912 2.495081 4.285203 42 H 6.209644 6.989639 4.556368 5.338330 4.225041 43 H 6.830801 5.667525 6.562429 8.233629 9.334852 44 H 7.100687 8.264437 3.741262 4.581375 6.583574 45 H 7.981699 6.759206 7.385330 9.195611 11.159097 46 H 5.409129 4.818959 4.404760 5.906547 9.444286 47 H 9.681148 8.514757 8.760333 10.623423 13.249251 48 H 7.714016 7.088266 6.465764 7.962767 11.861783 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391718 7.460994 0.000000 44 H 5.482548 4.154861 9.288140 0.000000 45 H 11.553771 9.165560 2.252275 10.218944 0.000000 46 H 8.366608 8.073661 4.772869 7.742136 4.281011 47 H 13.082164 11.133667 4.696167 11.496038 2.449882 48 H 10.389599 10.275703 6.323410 9.379238 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942420903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544180386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3399 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 767. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000637 -0.000003430 -0.000002037 2 9 0.000000367 -0.000003685 -0.000001007 3 9 0.000000226 -0.000000295 -0.000000895 4 8 -0.000000160 0.000001444 0.000000603 5 7 -0.000000451 -0.000001991 0.000002775 6 7 0.000000541 0.000000268 -0.000001397 7 7 -0.000001100 -0.000000234 0.000004285 8 7 -0.000001193 -0.000002171 0.000004964 9 7 -0.000000389 0.000005436 0.000000877 10 6 -0.000000011 -0.000000313 -0.000000064 11 6 0.000000471 -0.000000666 -0.000002049 12 6 -0.000000335 -0.000001831 0.000001352 13 6 0.000000070 -0.000000358 -0.000000324 14 6 0.000000770 0.000001023 -0.000003302 15 6 0.000000423 -0.000001111 -0.000001757 16 6 0.000000271 -0.000001971 -0.000000772 17 6 -0.000000042 0.000001310 -0.000000018 18 6 0.000000325 -0.000000634 -0.000001187 19 6 0.000000295 -0.000002021 -0.000000967 20 6 0.000000040 0.000001377 -0.000000206 21 6 -0.000000756 -0.000003206 0.000003709 22 6 0.000000539 -0.000002461 -0.000001786 23 6 0.000000186 -0.000000293 -0.000000762 24 6 0.000000116 0.000000654 -0.000000790 25 6 -0.000001358 -0.000000783 0.000005325 26 6 0.000000144 -0.000000003 -0.000000906 27 6 -0.000000041 0.000002601 -0.000000272 28 6 0.000000065 0.000001187 -0.000000331 29 6 -0.000000230 0.000003858 0.000000032 30 6 -0.000000138 0.000003117 0.000000158 31 6 -0.000000101 0.000004471 0.000000444 32 1 0.000000658 -0.000001977 -0.000002548 33 1 -0.000000368 -0.000001720 0.000001717 34 1 -0.000000072 -0.000003404 0.000000750 35 1 0.000000620 0.000002330 -0.000002740 36 1 0.000000805 0.000001350 -0.000003439 37 1 0.000001138 0.000000736 -0.000004672 38 1 -0.000000521 0.000001462 0.000001937 39 1 -0.000000169 0.000002626 0.000000350 40 1 0.000000418 -0.000003333 -0.000001334 41 1 -0.000000080 0.000002688 -0.000000023 42 1 -0.000000678 -0.000004611 0.000003177 43 1 0.000000461 -0.000003463 -0.000001673 44 1 -0.000001582 0.000000325 0.000006418 45 1 0.000000347 -0.000001494 -0.000001217 46 1 0.000000004 0.000003149 -0.000000356 47 1 0.000000093 0.000000685 -0.000000446 48 1 -0.000000251 0.000005363 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006418 RMS 0.000001938 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 0.000000050 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= 4.55D-11 DEPred=-4.58D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00131 0.00255 0.00295 0.00376 0.00615 Eigenvalues --- 0.00743 0.01011 0.01386 0.01560 0.01603 Eigenvalues --- 0.01800 0.01885 0.01965 0.02122 0.02137 Eigenvalues --- 0.02181 0.02188 0.02205 0.02226 0.02238 Eigenvalues --- 0.02243 0.02247 0.02257 0.02287 0.02307 Eigenvalues --- 0.02315 0.02328 0.02331 0.02353 0.02506 Eigenvalues --- 0.02528 0.02574 0.03149 0.03902 0.04109 Eigenvalues --- 0.04884 0.04966 0.05252 0.05633 0.05677 Eigenvalues --- 0.05775 0.06045 0.06203 0.06443 0.06619 Eigenvalues --- 0.07768 0.08380 0.08498 0.09310 0.12588 Eigenvalues --- 0.14866 0.15330 0.15657 0.15991 0.15998 Eigenvalues --- 0.16001 0.16006 0.16010 0.16023 0.16038 Eigenvalues --- 0.16051 0.16081 0.16189 0.16863 0.17173 Eigenvalues --- 0.18488 0.19825 0.20998 0.21991 0.22291 Eigenvalues --- 0.22833 0.22922 0.23360 0.24080 0.24214 Eigenvalues --- 0.24534 0.24768 0.24954 0.24998 0.25085 Eigenvalues --- 0.25325 0.25853 0.26228 0.27387 0.27635 Eigenvalues --- 0.29213 0.29611 0.29745 0.31178 0.32551 Eigenvalues --- 0.32753 0.33146 0.33810 0.34914 0.34976 Eigenvalues --- 0.35046 0.35108 0.35432 0.35615 0.35893 Eigenvalues --- 0.35940 0.35986 0.36023 0.36048 0.36062 Eigenvalues --- 0.36162 0.36378 0.36494 0.36548 0.36678 Eigenvalues --- 0.37112 0.41803 0.42960 0.43204 0.43625 Eigenvalues --- 0.44032 0.44925 0.45768 0.46196 0.46855 Eigenvalues --- 0.47179 0.47480 0.47822 0.48192 0.48451 Eigenvalues --- 0.49013 0.49295 0.49905 0.50668 0.53044 Eigenvalues --- 0.53782 0.53987 0.56528 0.57143 0.61338 Eigenvalues --- 0.65794 0.66207 1.29063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.24353741D-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= 1.30746682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007116 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 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2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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-0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.548303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575628 2.602856 2 9 0 -3.555518 -0.939166 1.736278 3 9 0 -6.925960 -0.954084 -1.501460 4 8 0 -0.782198 0.310103 -1.217519 5 7 0 -2.177638 1.986201 0.806205 6 7 0 1.561667 -1.046298 0.238722 7 7 0 -1.968534 2.726222 -0.303420 8 7 0 -3.789702 3.459430 0.799766 9 7 0 8.652776 0.785467 -1.743770 10 6 0 -1.501962 -0.187035 -0.117409 11 6 0 -0.865050 -1.549588 0.272186 12 6 0 -1.371980 0.812382 1.051551 13 6 0 -2.968242 -0.396573 -0.486168 14 6 0 -0.773339 -2.476943 -0.936270 15 6 0 0.490026 -1.368838 0.889354 16 6 0 -3.929119 -0.765133 0.447867 17 6 0 -3.408108 -0.224636 -1.795764 18 6 0 2.653992 -0.937617 1.067534 19 6 0 -5.261122 -0.958794 0.142370 20 6 0 -4.735914 -0.409067 -2.155698 21 6 0 -3.272549 2.426776 1.439526 22 6 0 2.394061 -1.187749 2.387605 23 6 0 -5.639509 -0.773204 -1.175244 24 6 0 3.949901 -0.572972 0.485809 25 6 0 -2.960264 3.596856 -0.258853 26 6 0 5.119917 -0.548063 1.251918 27 6 0 4.023236 -0.240566 -0.870625 28 6 0 6.329641 -0.198346 0.684487 29 6 0 5.228497 0.109869 -1.449130 30 6 0 6.390525 0.133406 -0.673013 31 6 0 7.638613 0.493342 -1.263959 32 1 0 -1.521608 -1.989185 1.023973 33 1 0 -0.327870 1.109786 1.131692 34 1 0 -1.694855 0.379541 1.993338 35 1 0 -0.095333 -2.053785 -1.672926 36 1 0 -1.753121 -2.610077 -1.391932 37 1 0 -0.396295 -3.451850 -0.632630 38 1 0 -1.016330 1.248786 -1.307209 39 1 0 -2.679267 0.054669 -2.541717 40 1 0 -5.972493 -1.239906 0.903203 41 1 0 -5.070492 -0.274822 -3.173311 42 1 0 -3.641618 1.975412 2.345226 43 1 0 3.068413 -1.165650 3.226102 44 1 0 -3.080662 4.355171 -1.014080 45 1 0 5.090482 -0.809826 2.300108 46 1 0 3.118735 -0.260648 -1.459900 47 1 0 7.229078 -0.182897 1.282613 48 1 0 5.277215 0.366342 -2.497499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524690 4.239916 6.278901 0.000000 5 N 4.943257 3.364722 6.042943 2.975233 0.000000 6 N 2.557740 5.332892 8.664673 3.074763 4.847730 7 N 5.856321 4.484858 6.289358 2.842639 1.350046 8 N 7.009600 4.503281 5.883099 4.799247 2.183849 9 N 9.330413 12.811227 15.677429 9.461588 11.191157 10 C 3.789596 2.866871 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343112 2.384226 3.809181 12 C 3.546241 2.881771 6.362779 2.397667 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823631 14 C 3.953788 4.153046 6.363433 2.801215 4.992787 15 C 1.744154 4.155518 7.802876 2.979314 4.287147 16 C 5.207237 1.352726 3.580033 3.719241 3.281147 17 C 6.196133 3.606605 3.604718 2.741480 3.629338 18 C 2.534165 6.245417 9.918441 4.311110 5.653463 19 C 6.516567 2.334526 2.339633 4.849758 4.315269 20 C 7.348910 4.101441 2.349760 4.126652 4.588568 21 C 5.786619 3.390825 5.781611 4.212130 1.339416 22 C 1.711089 5.990285 10.101595 5.032803 5.785777 23 C 7.458879 3.584344 1.339437 4.976827 4.850259 24 C 3.972556 7.617682 11.062496 5.106262 6.648214 25 C 6.974728 4.991029 6.162943 4.057802 2.083522 26 C 4.695921 8.697743 12.363215 6.455194 7.737923 27 C 4.961594 8.044967 10.990540 4.849306 6.798609 28 C 6.066683 9.968522 13.455870 7.379322 8.784124 29 C 6.276373 9.402458 12.201048 6.018488 7.966052 30 C 6.750103 10.289746 13.386476 7.195532 8.890126 31 C 8.173335 11.677417 14.638246 8.422933 10.142632 32 H 2.790240 2.397230 6.054442 3.295109 4.035033 33 H 3.243342 3.870586 7.397826 2.522835 2.072603 34 H 3.182750 2.295024 6.430912 3.338767 2.055169 35 H 4.383058 4.983767 6.920709 2.503427 5.177216 36 H 4.821973 3.978225 5.432547 3.082298 5.112513 37 H 3.909360 4.680384 7.044873 3.826658 5.900493 38 H 5.133789 4.527408 6.309841 0.971590 2.521693 39 H 6.389520 4.478477 4.487105 2.327578 3.897567 40 H 6.933894 2.574146 2.602536 5.817143 4.981777 41 H 8.296695 5.180788 2.588290 4.749392 5.414552 42 H 5.646924 2.978757 5.845155 4.862374 2.124133 43 H 2.443596 6.793183 11.058124 6.062246 6.581118 44 H 7.928765 5.984977 6.573586 4.656919 3.121043 45 H 4.426282 8.665330 12.604269 6.936592 7.929380 46 H 4.887384 7.431124 10.068688 3.949910 6.183456 47 H 6.765481 10.820595 14.446830 8.406798 9.665312 48 H 7.096324 9.881619 12.314751 6.193383 8.313436 6 7 8 9 10 6 N 0.000000 7 N 5.195012 0.000000 8 N 7.018084 2.251947 0.000000 9 N 7.587454 10.892812 12.978247 0.000000 10 C 3.201716 2.956240 4.401325 10.330030 0.000000 11 C 2.478584 4.453263 5.824275 10.005277 1.553703 12 C 3.566745 2.419630 3.593833 10.407223 1.543436 13 C 4.633324 3.284002 4.146949 11.748483 1.526390 14 C 2.979867 5.376050 6.881336 10.007348 2.538721 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501957 4.074050 4.241485 12.865135 2.558285 17 C 5.432580 3.606525 4.522690 12.103220 2.540016 18 C 1.375468 6.055656 7.805569 6.845280 4.386275 19 C 6.824031 4.961775 4.702972 14.149082 3.846347 20 C 6.767484 4.573769 4.959370 13.448183 3.829147 21 C 6.072382 2.197268 1.320271 12.451532 3.520090 22 C 2.308807 6.449266 7.896609 7.754570 4.738726 23 C 7.343760 5.146078 5.023708 14.388262 4.310673 24 C 2.447192 6.821688 8.732713 5.378979 5.498693 25 C 6.500333 1.320424 1.351861 12.040415 4.057645 26 C 3.733088 7.961542 9.779864 4.820119 6.771608 27 C 2.817654 6.710057 8.804668 4.821594 5.576559 28 C 4.863260 8.853743 10.760748 3.501611 7.872558 29 C 4.198953 7.743075 9.879525 3.502703 6.867366 30 C 5.053794 8.759747 10.810575 2.586403 7.918506 31 C 6.446535 9.909877 11.985951 1.159346 9.237294 32 H 3.318470 4.919023 5.906092 10.903082 2.133281 33 H 3.002740 2.713704 4.197056 9.435331 2.149532 34 H 3.964421 3.294983 3.911357 11.009279 2.193962 35 H 2.723064 5.313464 7.082239 9.197597 2.807668 36 H 4.011516 5.450445 6.766839 10.951539 2.749295 37 H 3.221731 6.383486 7.831523 10.053615 3.485251 38 H 3.781981 2.024130 4.125274 9.690039 1.926926 39 H 5.189267 3.557009 4.898057 11.383584 2.705871 40 H 7.565884 5.763489 5.182571 15.000237 4.704874 41 H 7.498178 5.183115 5.600928 13.838204 4.699006 42 H 6.375129 3.221530 2.147717 13.011072 3.913933 43 H 3.347980 7.278395 8.620453 7.726034 5.746745 44 H 7.231639 2.096507 2.143624 12.286122 4.891620 45 H 4.093625 8.313345 9.966707 5.620307 7.049296 46 H 2.434548 6.011584 8.165266 5.639197 4.812333 47 H 5.827067 9.776223 11.615214 3.481901 8.842575 48 H 4.825738 7.929936 10.131541 3.483990 7.206129 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057471 0.000000 15 C 1.499933 2.872472 3.846684 2.481309 0.000000 16 C 3.167767 3.064628 1.389799 3.847736 4.481988 17 C 3.535401 3.650812 1.392152 3.571222 4.869755 18 C 3.659336 4.389897 5.858006 4.258092 2.213695 19 C 4.437492 4.369108 2.443041 4.858851 5.813934 20 C 4.709458 4.805667 2.431491 4.633046 6.124047 21 C 4.792724 2.523679 3.431065 5.994741 5.372741 22 C 3.902273 4.468628 6.135049 4.768920 2.429588 23 C 5.049087 5.067988 2.784303 5.161341 6.495271 24 C 4.917638 5.528262 6.988316 5.287382 3.573091 25 C 5.581918 3.463106 3.999902 6.490961 6.154754 26 C 6.146768 6.635938 8.274189 6.575653 4.716037 27 C 5.187957 5.823386 7.003779 5.292714 4.105374 28 C 7.332081 7.776327 9.373385 7.633556 5.959288 29 C 6.545842 7.093182 8.268634 6.555659 5.487093 30 C 7.507945 7.980703 9.375624 7.629166 6.285986 31 C 8.879504 9.308822 10.672501 8.926977 7.694593 32 H 1.090641 2.805696 2.628629 2.154151 2.109414 33 H 2.845976 1.088594 3.443567 4.164077 2.621308 34 H 2.715231 1.085616 2.893410 4.194198 3.008208 35 H 2.151777 4.155421 3.522549 1.086930 2.716078 36 H 2.163931 4.222452 2.682634 1.088727 3.431713 37 H 2.158014 4.687441 3.996383 1.088487 2.727809 38 H 3.216873 2.425013 2.681656 3.752025 3.734428 39 H 3.712556 3.898039 2.124242 3.552334 4.882934 40 H 5.155585 5.039704 3.415712 5.652002 6.463821 41 H 5.584104 5.719306 3.413944 5.321580 6.972911 42 H 4.942919 2.859631 3.754536 6.230465 5.511266 43 H 4.934082 5.325258 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782301 7.211627 7.009790 45 H 6.334673 6.778928 8.536811 6.902016 4.844266 46 H 4.531229 5.255978 6.165868 4.509368 3.695564 47 H 8.270654 8.661534 10.351791 8.615380 6.853899 48 H 7.004953 7.550265 8.521447 6.865196 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614460 6.742097 0.000000 19 C 1.380241 2.780110 7.969028 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406282 4.185148 6.825057 4.135109 4.807191 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881454 7.711498 1.466543 9.225494 9.080077 25 C 4.523835 4.143243 7.337617 5.119461 4.774764 26 C 9.087280 9.062018 2.503305 10.448242 10.429217 27 C 8.077967 7.488726 2.473292 9.367034 8.854520 28 C 10.277129 10.048686 3.768772 11.628325 11.426178 29 C 9.392878 8.650029 3.749521 10.663350 10.002901 30 C 10.419155 9.869244 4.258906 11.731097 11.237895 31 C 11.761230 11.082795 5.685943 13.057167 12.439391 32 H 2.761578 3.824061 4.306196 3.977801 4.789452 33 H 4.117272 4.454048 3.617662 5.440106 5.704796 34 H 2.947998 4.202090 4.637293 4.235031 5.204272 35 H 4.566870 3.786206 4.039151 5.583877 4.947035 36 H 3.394649 2.931278 5.316835 4.169758 3.784816 37 H 4.568016 4.564955 4.303042 5.521095 5.514577 38 H 3.952278 2.851361 4.887844 4.999295 4.159774 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633344 1.078861 3.402396 41 H 3.828324 2.159554 8.836951 3.390855 1.079583 42 H 3.345626 4.694948 7.053576 4.010602 5.209754 43 H 7.539527 8.249241 2.209788 8.884445 9.510190 44 H 5.392093 4.657561 8.076693 5.859181 5.171181 45 H 9.207931 9.452230 2.733506 10.575147 10.796892 46 H 7.318902 6.535578 2.657480 8.560180 7.886804 47 H 11.204515 11.073747 4.641905 12.566116 12.451272 48 H 9.732009 8.733643 4.614225 10.944471 10.048922 21 22 23 24 25 21 C 0.000000 22 C 6.787792 0.000000 23 C 4.762289 8.797954 0.000000 24 C 7.878569 2.532867 9.734268 0.000000 25 C 2.085930 7.652777 5.207260 8.105083 0.000000 26 C 8.906085 3.021468 11.032091 1.398742 9.206090 27 C 8.104320 3.763965 9.682207 1.398494 7.991830 28 C 9.983156 4.400944 12.126401 2.417226 10.079473 29 C 9.272550 4.943519 10.907263 2.417658 8.979513 30 C 10.153688 5.204283 12.074597 2.792577 9.980194 31 C 11.406159 6.607973 13.338685 4.219634 11.089555 32 H 4.768563 4.223063 4.824135 5.677384 5.909250 33 H 3.240426 3.776890 6.089426 4.642000 3.879257 34 H 2.643293 4.396713 5.189319 5.919729 4.126105 35 H 6.313279 4.840973 5.711870 4.818388 6.491316 36 H 5.974588 5.788527 4.304075 6.340360 6.423946 37 H 6.864759 4.694045 5.912771 5.331816 7.509854 38 H 3.744695 5.587408 5.047736 5.585442 3.223564 39 H 4.672170 7.181955 3.363874 7.314760 4.223448 40 H 4.584965 8.497377 2.156069 9.953538 5.815339 41 H 5.639991 9.352902 2.136454 9.738867 5.285548 42 H 1.077141 6.814456 4.892869 8.220879 3.142381 43 H 7.503678 1.076251 9.764926 2.938961 8.436310 44 H 3.126613 8.501060 5.733576 8.715795 1.076988 45 H 9.008689 2.724182 11.278835 2.156086 9.527940 46 H 7.515147 4.023427 8.777846 2.138730 7.299115 47 H 10.822162 5.060447 13.114498 3.397066 10.976582 48 H 9.635560 5.881498 11.055396 3.397676 9.127092 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799900 6.114938 8.060053 7.489071 8.365824 33 H 5.695726 4.976430 6.799533 6.207552 7.024751 34 H 6.917461 6.425215 8.151047 7.736673 8.517240 35 H 6.166096 4.571002 7.090863 5.751056 6.917369 36 H 7.647254 6.265193 8.686714 7.492955 8.623371 37 H 6.512456 5.468203 7.586718 6.707518 7.675716 38 H 6.887040 5.273140 7.747537 6.349420 7.517166 39 H 8.693803 6.913991 9.572504 7.983078 9.260637 40 H 11.119434 10.200968 12.348084 11.524650 12.538528 41 H 11.113134 9.380801 12.035426 10.449400 11.737677 42 H 9.183014 8.602456 10.339694 9.826309 10.637042 43 H 2.913329 4.307046 4.246303 5.305724 5.284607 44 H 9.819671 8.462077 10.591197 9.340984 10.375115 45 H 1.080782 3.393614 2.125947 3.862858 3.379237 46 H 3.382498 1.079709 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151206 48 H 3.862513 2.141850 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341703 3.322685 0.000000 34 H 9.886180 2.565258 1.773228 0.000000 35 H 8.152854 3.051508 4.234164 4.681991 0.000000 36 H 9.892030 2.505136 4.715655 4.516776 1.771068 37 H 8.973453 2.479930 4.891425 4.823020 1.768440 38 H 8.687957 4.021713 2.538019 3.479884 3.448037 39 H 10.405948 4.269855 4.487346 4.652024 3.446316 40 H 13.891111 4.515129 6.118417 4.702042 6.468374 41 H 12.874667 5.757675 6.553064 6.206237 5.492547 42 H 11.935927 4.685956 3.633579 2.541754 6.704932 43 H 6.618129 5.157119 4.593354 5.157136 5.899030 44 H 11.396448 6.843622 4.765997 5.174037 7.100773 45 H 4.570972 6.836603 5.865889 6.895615 6.650196 46 H 4.586522 5.539879 4.524769 5.958636 3.686591 47 H 2.666467 8.938908 7.668199 8.969841 8.116799 48 H 2.667199 8.010822 6.718684 8.293223 5.949891 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789100 0.000000 39 H 3.046411 4.599158 2.390666 0.000000 40 H 4.994809 6.192372 5.970182 4.938495 0.000000 41 H 4.430765 6.196506 4.715925 2.495081 4.285203 42 H 6.209628 6.989629 4.556359 5.338312 4.225006 43 H 6.830798 5.667515 6.562434 8.233635 9.334847 44 H 7.100691 8.264436 3.741259 4.581387 6.583582 45 H 7.981665 6.759139 7.385376 9.195631 11.159110 46 H 5.409198 4.819086 4.404596 5.906487 9.444239 47 H 9.681131 8.514724 8.760345 10.623429 13.249253 48 H 7.714076 7.088374 6.465617 7.962707 11.861734 41 42 43 44 45 41 H 0.000000 42 H 6.128579 0.000000 43 H 10.391720 7.461014 0.000000 44 H 5.482566 4.154860 9.288151 0.000000 45 H 11.553785 9.165651 2.252296 10.219033 0.000000 46 H 8.366566 8.073496 4.772859 7.741903 4.281010 47 H 13.082168 11.133709 4.696178 11.496069 2.449883 48 H 10.389555 10.275538 6.323403 9.378987 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2960021182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2561780459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2373 944. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000003226 -0.000001996 2 9 0.000000279 -0.000003675 -0.000001144 3 9 0.000000543 -0.000000245 -0.000000747 4 8 -0.000000224 0.000001356 0.000000748 5 7 -0.000000427 -0.000001982 0.000002801 6 7 0.000000190 0.000000322 -0.000001445 7 7 -0.000001255 -0.000000848 0.000003727 8 7 -0.000001451 -0.000002909 0.000004936 9 7 -0.000000149 0.000005402 0.000000818 10 6 0.000000364 0.000000000 -0.000000331 11 6 0.000000437 -0.000000663 -0.000001723 12 6 -0.000000273 -0.000001606 0.000001460 13 6 -0.000000073 -0.000000301 -0.000000122 14 6 0.000000819 0.000000810 -0.000003534 15 6 0.000000477 -0.000001194 -0.000001928 16 6 -0.000000073 -0.000002142 -0.000000595 17 6 -0.000000121 0.000001331 -0.000000152 18 6 0.000000118 -0.000000638 -0.000001272 19 6 0.000000889 -0.000001939 -0.000000667 20 6 0.000000054 0.000001368 -0.000000191 21 6 -0.000000865 -0.000002962 0.000004154 22 6 0.000000596 -0.000002645 -0.000001562 23 6 -0.000000353 -0.000000343 -0.000001167 24 6 0.000000393 0.000000737 -0.000000633 25 6 -0.000000953 -0.000000006 0.000005720 26 6 0.000000296 0.000000001 -0.000000692 27 6 0.000000150 0.000002716 -0.000000879 28 6 0.000000134 0.000001205 -0.000000207 29 6 -0.000000260 0.000003785 0.000000051 30 6 0.000000048 0.000003163 -0.000000130 31 6 -0.000000876 0.000004422 0.000000711 32 1 0.000000708 -0.000001939 -0.000002636 33 1 -0.000000423 -0.000001665 0.000001874 34 1 -0.000000074 -0.000003528 0.000000572 35 1 0.000000646 0.000002287 -0.000002761 36 1 0.000000921 0.000001377 -0.000003368 37 1 0.000001098 0.000000784 -0.000004683 38 1 -0.000000669 0.000001397 0.000001962 39 1 -0.000000133 0.000002685 0.000000373 40 1 0.000000333 -0.000003343 -0.000001372 41 1 -0.000000079 0.000002695 -0.000000087 42 1 -0.000000547 -0.000004561 0.000002962 43 1 0.000000562 -0.000003489 -0.000001600 44 1 -0.000001519 0.000000321 0.000006302 45 1 0.000000352 -0.000001433 -0.000001258 46 1 0.000000055 0.000003111 -0.000000311 47 1 0.000000065 0.000000706 -0.000000395 48 1 -0.000000288 0.000005301 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000105 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= 1.09D-11 DEPred=-3.55D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00219 0.00308 0.00323 0.00617 Eigenvalues --- 0.00748 0.01008 0.01398 0.01557 0.01602 Eigenvalues --- 0.01798 0.01882 0.01964 0.02122 0.02136 Eigenvalues --- 0.02180 0.02188 0.02204 0.02227 0.02238 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02309 Eigenvalues --- 0.02315 0.02326 0.02329 0.02353 0.02510 Eigenvalues --- 0.02527 0.02574 0.03147 0.03910 0.04102 Eigenvalues --- 0.04844 0.04954 0.05254 0.05633 0.05678 Eigenvalues --- 0.05776 0.06053 0.06225 0.06543 0.06802 Eigenvalues --- 0.07784 0.08317 0.08444 0.09330 0.12596 Eigenvalues --- 0.14823 0.15319 0.15666 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16011 0.16022 0.16035 Eigenvalues --- 0.16043 0.16081 0.16189 0.16871 0.17171 Eigenvalues --- 0.18485 0.19917 0.21288 0.21980 0.22302 Eigenvalues --- 0.22838 0.22948 0.23377 0.24072 0.24254 Eigenvalues --- 0.24552 0.24760 0.24962 0.24994 0.25089 Eigenvalues --- 0.25279 0.25856 0.26228 0.27397 0.27721 Eigenvalues --- 0.29231 0.29642 0.29752 0.31412 0.32552 Eigenvalues --- 0.32777 0.33178 0.33834 0.34917 0.34976 Eigenvalues --- 0.35052 0.35107 0.35429 0.35599 0.35893 Eigenvalues --- 0.35940 0.35981 0.36019 0.36047 0.36062 Eigenvalues --- 0.36161 0.36374 0.36496 0.36547 0.36669 Eigenvalues --- 0.37170 0.41823 0.42968 0.43261 0.43601 Eigenvalues --- 0.43982 0.44959 0.45783 0.46217 0.46825 Eigenvalues --- 0.47164 0.47477 0.47848 0.48213 0.48456 Eigenvalues --- 0.49038 0.49435 0.49910 0.50656 0.53112 Eigenvalues --- 0.53774 0.53953 0.56579 0.57173 0.61583 Eigenvalues --- 0.65754 0.66179 1.29004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.31696348D-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: 0.53977 0.46023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003108 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 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3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000031 0.000004 NO Predicted change in Energy=-3.504668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575612 2.602849 2 9 0 -3.555519 -0.939181 1.736271 3 9 0 -6.925960 -0.954088 -1.501467 4 8 0 -0.782203 0.310119 -1.217518 5 7 0 -2.177651 1.986197 0.806217 6 7 0 1.561670 -1.046292 0.238715 7 7 0 -1.968565 2.726218 -0.303411 8 7 0 -3.789711 3.459431 0.799806 9 7 0 8.652795 0.785428 -1.743768 10 6 0 -1.501964 -0.187028 -0.117411 11 6 0 -0.865047 -1.549581 0.272176 12 6 0 -1.371988 0.812382 1.051556 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476929 -0.936286 15 6 0 0.490028 -1.368829 0.889347 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408111 -0.224626 -1.795766 18 6 0 2.653993 -0.937610 1.067529 19 6 0 -5.261122 -0.958803 0.142362 20 6 0 -4.735916 -0.409060 -2.155702 21 6 0 -3.272550 2.426776 1.439559 22 6 0 2.394061 -1.187737 2.387600 23 6 0 -5.639510 -0.773206 -1.175251 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960290 3.596857 -0.258826 26 6 0 5.119911 -0.548016 1.251929 27 6 0 4.023255 -0.240620 -0.870642 28 6 0 6.329638 -0.198309 0.684500 29 6 0 5.228519 0.109805 -1.449146 30 6 0 6.390537 0.133387 -0.673014 31 6 0 7.638628 0.493313 -1.263958 32 1 0 -1.521604 -1.989186 1.023960 33 1 0 -0.327880 1.109790 1.131702 34 1 0 -1.694862 0.379531 1.993337 35 1 0 -0.095319 -2.053767 -1.672936 36 1 0 -1.753109 -2.610059 -1.391954 37 1 0 -0.396288 -3.451838 -0.632649 38 1 0 -1.016348 1.248798 -1.307208 39 1 0 -2.679271 0.054687 -2.541716 40 1 0 -5.972494 -1.239923 0.903192 41 1 0 -5.070493 -0.274809 -3.173315 42 1 0 -3.641605 1.975412 2.345264 43 1 0 3.068412 -1.165641 3.226098 44 1 0 -3.080698 4.355171 -1.014051 45 1 0 5.090466 -0.809732 2.300130 46 1 0 3.118762 -0.260736 -1.459928 47 1 0 7.229068 -0.182823 1.282636 48 1 0 5.277247 0.366235 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943244 3.364723 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664676 3.074769 4.847739 7 N 5.856313 4.484850 6.289337 2.842636 1.350046 8 N 7.009583 4.503288 5.883117 4.799257 2.183849 9 N 9.330413 12.811240 15.677443 9.461608 11.191194 10 C 3.789590 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823630 14 C 3.953792 4.153048 6.363438 2.801215 4.992787 15 C 1.744155 4.155518 7.802877 2.979315 4.287147 16 C 5.207233 1.352726 3.580032 3.719242 3.281145 17 C 6.196130 3.606606 3.604718 2.741481 3.629337 18 C 2.534165 6.245420 9.918444 4.311114 5.653470 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588566 21 C 5.786600 3.390838 5.781633 4.212140 1.339416 22 C 1.711089 5.990285 10.101595 5.032803 5.785774 23 C 7.458877 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617688 11.062502 5.106271 6.648230 25 C 6.974716 4.991027 6.162938 4.057807 2.083522 26 C 4.695920 8.697741 12.363216 6.455192 7.737914 27 C 4.961596 8.044986 10.990555 4.849336 6.798662 28 C 6.066682 9.968523 13.455874 7.379326 8.784126 29 C 6.276375 9.402477 12.201064 6.018517 7.966108 30 C 6.750103 10.289757 13.386487 7.195548 8.890156 31 C 8.173335 11.677429 14.638258 8.422951 10.142665 32 H 2.790242 2.397229 6.054442 3.295108 4.035031 33 H 3.243328 3.870587 7.397827 2.522839 2.072604 34 H 3.182737 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983772 6.920720 2.503432 5.177221 36 H 4.821978 3.978229 5.432552 3.082292 5.112510 37 H 3.909370 4.680381 7.044872 3.826659 5.900493 38 H 5.133788 4.527407 6.309831 0.971590 2.521696 39 H 6.389516 4.478477 4.487106 2.327577 3.897565 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414550 42 H 5.646902 2.978781 5.845194 4.862386 2.124133 43 H 2.443596 6.793183 11.058124 6.062246 6.581116 44 H 7.928755 5.984972 6.573572 4.656923 3.121043 45 H 4.426280 8.665319 12.604264 6.936581 7.929346 46 H 4.887388 7.431151 10.068709 3.949957 6.183536 47 H 6.765479 10.820591 14.446830 8.406796 9.665298 48 H 7.096326 9.881645 12.314774 6.193424 8.313513 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587455 10.892868 12.978290 0.000000 10 C 3.201721 2.956232 4.401333 10.330045 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407248 1.543436 13 C 4.633328 3.283986 4.146962 11.748499 1.526391 14 C 2.979861 5.376044 6.881347 10.007338 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525520 16 C 5.501961 4.074035 4.241497 12.865150 2.558287 17 C 5.432585 3.606507 4.522708 12.103237 2.540017 18 C 1.375468 6.055671 7.805573 6.845280 4.386278 19 C 6.824034 4.961756 4.702986 14.149096 3.846347 20 C 6.767488 4.573749 4.959391 13.448199 3.829148 21 C 6.072390 2.197268 1.320271 12.451564 3.520100 22 C 2.308807 6.449270 7.896601 7.754568 4.738725 23 C 7.343764 5.146058 5.023726 14.388277 4.310675 24 C 2.447193 6.821715 8.732728 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040470 4.057646 26 C 3.733090 7.961544 9.779847 4.820118 6.771605 27 C 2.817655 6.710125 8.804727 4.821593 5.576583 28 C 4.863262 8.853756 10.760743 3.501610 7.872559 29 C 4.198954 7.743148 9.879588 3.502704 6.867389 30 C 5.053795 8.759792 10.810607 2.586403 7.918518 31 C 6.446535 9.909927 11.985988 1.159346 9.237307 32 H 3.318469 4.919016 5.906097 10.903081 2.133281 33 H 3.002751 2.713713 4.197052 9.435361 2.149533 34 H 3.964426 3.294982 3.911355 11.009301 2.193959 35 H 2.723055 5.313464 7.082256 9.197583 2.807672 36 H 4.011510 5.450431 6.766851 10.951527 2.749293 37 H 3.221728 6.383480 7.831532 10.053602 3.485251 38 H 3.781996 2.024128 4.125282 9.690078 1.926924 39 H 5.189271 3.556992 4.898074 11.383603 2.705870 40 H 7.565887 5.763472 5.182582 15.000250 4.704876 41 H 7.498182 5.183095 5.600950 13.838220 4.699006 42 H 6.375133 3.221530 2.147717 13.011092 3.913946 43 H 3.347980 7.278402 8.620443 7.726032 5.746745 44 H 7.231654 2.096506 2.143625 12.286188 4.891619 45 H 4.093628 8.313320 9.966658 5.620305 7.049284 46 H 2.434547 6.011682 8.165356 5.639197 4.812369 47 H 5.827070 9.776221 11.615190 3.481900 8.842571 48 H 4.825739 7.930034 10.131633 3.483991 7.206160 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847739 4.481989 17 C 3.535401 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389903 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813935 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431082 5.994753 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528275 6.988323 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635931 8.274188 6.575658 4.716038 27 C 5.187958 5.823427 7.003799 5.292694 4.105375 28 C 7.332083 7.776327 9.373388 7.633558 5.959289 29 C 6.545843 7.093223 8.268656 6.555639 5.487094 30 C 7.507947 7.980724 9.375636 7.629158 6.285987 31 C 8.879505 9.308845 10.672515 8.926967 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085616 2.893406 4.194195 3.008206 35 H 2.151777 4.155424 3.522558 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652006 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942928 2.859630 3.754562 6.230482 5.511265 43 H 4.934082 5.325256 7.128368 5.814111 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009792 45 H 6.334675 6.778901 8.536802 6.902031 4.844268 46 H 4.531229 5.256041 6.165898 4.509333 3.695565 47 H 8.270656 8.661523 10.351789 8.615387 6.853900 48 H 7.004953 7.550321 8.521476 6.865168 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406299 4.185169 6.825058 4.135128 4.807214 22 C 6.627503 7.217571 1.368473 7.980936 8.490260 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711506 1.466544 9.225500 9.080084 25 C 4.523832 4.143243 7.337627 5.119455 4.774763 26 C 9.087279 9.062019 2.503305 10.448241 10.429218 27 C 8.077985 7.488745 2.473293 9.367050 8.854537 28 C 10.277131 10.048690 3.768772 11.628327 11.426183 29 C 9.392897 8.650050 3.749521 10.663367 10.002920 30 C 10.419167 9.869257 4.258906 11.731107 11.237907 31 C 11.761242 11.082810 5.685943 13.057179 12.439406 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117272 4.454050 3.617669 5.440106 5.704798 34 H 2.947995 4.202087 4.637297 4.235028 5.204269 35 H 4.566878 3.786217 4.039142 5.583885 4.947046 36 H 3.394653 2.931277 5.316831 4.169763 3.784817 37 H 4.568014 4.564955 4.303041 5.521094 5.514577 38 H 3.952273 2.851350 4.887858 4.999287 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345657 4.694977 7.053571 4.010639 5.209790 43 H 7.539526 8.249241 2.209788 8.884444 9.510190 44 H 5.392086 4.657555 8.076706 5.859169 5.171171 45 H 9.207922 9.452223 2.733506 10.575139 10.796887 46 H 7.318929 6.535607 2.657481 8.560204 7.886829 47 H 11.204512 11.073747 4.641905 12.566114 12.451273 48 H 9.732035 8.733672 4.614226 10.944494 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878578 2.532867 9.734274 0.000000 25 C 2.085930 7.652776 5.207256 8.105106 0.000000 26 C 8.906065 3.021466 11.032092 1.398743 9.206084 27 C 8.104369 3.763967 9.682224 1.398494 7.991899 28 C 9.983146 4.400942 12.126405 2.417226 10.079480 29 C 9.272602 4.943520 10.907281 2.417659 8.979587 30 C 10.153711 5.204282 12.074609 2.792577 9.980237 31 C 11.406186 6.607972 13.338698 4.219633 11.089604 32 H 4.768569 4.223064 4.824135 5.677384 5.909249 33 H 3.240419 3.776887 6.089427 4.642016 3.879259 34 H 2.643291 4.396710 5.189316 5.919739 4.126104 35 H 6.313295 4.840968 5.711881 4.818377 6.491327 36 H 5.974602 5.788527 4.304079 6.340354 6.423945 37 H 6.864767 4.694050 5.912771 5.331811 7.509857 38 H 3.744704 5.587415 5.047727 5.585465 3.223569 39 H 4.672188 7.181955 3.363874 7.314768 4.223450 40 H 4.584983 8.497377 2.156068 9.953544 5.815333 41 H 5.640015 9.352903 2.136454 9.738874 5.285547 42 H 1.077141 6.814438 4.892908 8.220881 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436310 44 H 3.126614 8.501062 5.733564 8.715822 1.076988 45 H 9.008641 2.724177 11.278829 2.156086 9.527904 46 H 7.515226 4.023431 8.777869 2.138731 7.299215 47 H 10.822135 5.060444 13.114498 3.397066 10.976570 48 H 9.635637 5.881500 11.055420 3.397676 9.127196 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695718 4.976481 6.799534 6.207601 7.024776 34 H 6.917453 6.425249 8.151047 7.736708 8.517258 35 H 6.166096 4.570977 7.090860 5.751032 6.917356 36 H 7.647258 6.265173 8.686714 7.492934 8.623360 37 H 6.512471 5.468174 7.586727 6.707490 7.675706 38 H 6.887045 5.273192 7.747550 6.349473 7.517199 39 H 8.693804 6.914011 9.572509 7.983100 9.260651 40 H 11.119433 10.200984 12.348086 11.524667 12.538538 41 H 11.113135 9.380817 12.035431 10.449418 11.737689 42 H 9.182986 8.602495 10.339676 9.826349 10.637055 43 H 2.913324 4.307048 4.246299 5.305726 5.284606 44 H 9.819669 8.462152 10.591208 9.341067 10.375165 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341731 3.322685 0.000000 34 H 9.886200 2.565254 1.773227 0.000000 35 H 8.152840 3.051509 4.234167 4.681991 0.000000 36 H 9.892018 2.505138 4.715654 4.516773 1.771068 37 H 8.973441 2.479927 4.891428 4.823016 1.768440 38 H 8.687993 4.021712 2.538030 3.479887 3.448042 39 H 10.405964 4.269854 4.487347 4.652021 3.446327 40 H 13.891122 4.515130 6.118418 4.702040 6.468382 41 H 12.874681 5.757675 6.553066 6.206234 5.492558 42 H 11.935944 4.685966 3.633567 2.541751 6.704950 43 H 6.618127 5.157120 4.593351 5.157134 5.899025 44 H 11.396506 6.843619 4.766001 5.174036 7.100782 45 H 4.570971 6.836607 5.865855 6.895589 6.650206 46 H 4.586522 5.539876 4.524845 5.958688 3.686549 47 H 2.666466 8.938910 7.668186 8.969831 8.116802 48 H 2.667199 8.010820 6.718751 8.293270 5.949859 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789101 0.000000 39 H 3.046408 4.599159 2.390654 0.000000 40 H 4.994815 6.192370 5.970175 4.938494 0.000000 41 H 4.430765 6.196507 4.715913 2.495081 4.285203 42 H 6.209650 6.989641 4.556369 5.338337 4.225043 43 H 6.830799 5.667519 6.562442 8.233635 9.334848 44 H 7.100685 8.264437 3.741261 4.581383 6.583569 45 H 7.981678 6.759171 7.385365 9.195625 11.159103 46 H 5.409165 4.819035 4.404674 5.906517 9.444261 47 H 9.681137 8.514742 8.760349 10.623430 13.249251 48 H 7.714047 7.088332 6.465687 7.962738 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128615 0.000000 43 H 10.391720 7.460993 0.000000 44 H 5.482556 4.154861 9.288153 0.000000 45 H 11.553780 9.165595 2.252286 10.218999 0.000000 46 H 8.366588 8.073562 4.772863 7.742010 4.281010 47 H 13.082170 11.133674 4.696172 11.496062 2.449883 48 H 10.389580 10.275602 6.323405 9.379102 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950212389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551971863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000571 -0.000003407 -0.000002159 2 9 0.000000353 -0.000003652 -0.000001068 3 9 0.000000174 -0.000000297 -0.000000930 4 8 -0.000000221 0.000001441 0.000000606 5 7 -0.000000756 -0.000001856 0.000003080 6 7 0.000000129 0.000000150 -0.000001296 7 7 -0.000000957 -0.000000276 0.000004116 8 7 -0.000001229 -0.000002450 0.000005159 9 7 -0.000000473 0.000005429 0.000000924 10 6 -0.000000019 -0.000000426 -0.000000007 11 6 0.000000580 -0.000000669 -0.000001893 12 6 -0.000000252 -0.000001959 0.000001336 13 6 0.000000036 -0.000000366 -0.000000257 14 6 0.000000789 0.000001065 -0.000003275 15 6 0.000000519 -0.000001062 -0.000001908 16 6 0.000000289 -0.000001970 -0.000000832 17 6 0.000000032 0.000001338 0.000000056 18 6 0.000000425 -0.000000549 -0.000001386 19 6 0.000000322 -0.000002016 -0.000000985 20 6 -0.000000011 0.000001388 -0.000000275 21 6 -0.000000735 -0.000003242 0.000003647 22 6 0.000000471 -0.000002537 -0.000001560 23 6 0.000000234 -0.000000316 -0.000000591 24 6 0.000000180 0.000000690 -0.000000864 25 6 -0.000001303 -0.000000613 0.000005272 26 6 0.000000163 -0.000000013 -0.000000852 27 6 -0.000000015 0.000002608 -0.000000311 28 6 0.000000059 0.000001175 -0.000000249 29 6 -0.000000295 0.000003848 0.000000001 30 6 -0.000000243 0.000003122 0.000000121 31 6 0.000000118 0.000004500 0.000000327 32 1 0.000000735 -0.000001949 -0.000002625 33 1 -0.000000398 -0.000001705 0.000001712 34 1 -0.000000076 -0.000003360 0.000000720 35 1 0.000000592 0.000002293 -0.000002733 36 1 0.000000813 0.000001336 -0.000003451 37 1 0.000001128 0.000000750 -0.000004695 38 1 -0.000000501 0.000001496 0.000001921 39 1 -0.000000158 0.000002636 0.000000310 40 1 0.000000440 -0.000003330 -0.000001353 41 1 -0.000000083 0.000002696 -0.000000050 42 1 -0.000000622 -0.000004537 0.000003040 43 1 0.000000544 -0.000003466 -0.000001571 44 1 -0.000001586 0.000000363 0.000006381 45 1 0.000000356 -0.000001491 -0.000001201 46 1 0.000000003 0.000003144 -0.000000351 47 1 0.000000125 0.000000683 -0.000000419 48 1 -0.000000249 0.000005360 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001939 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 0.000000046 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= -9.09D-12 DEPred=-3.50D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00080 0.00249 0.00301 0.00387 0.00612 Eigenvalues --- 0.00744 0.01009 0.01388 0.01560 0.01603 Eigenvalues --- 0.01812 0.01887 0.01963 0.02122 0.02136 Eigenvalues --- 0.02180 0.02187 0.02205 0.02226 0.02238 Eigenvalues --- 0.02243 0.02247 0.02257 0.02287 0.02307 Eigenvalues --- 0.02315 0.02328 0.02333 0.02355 0.02505 Eigenvalues --- 0.02528 0.02576 0.03158 0.03906 0.04132 Eigenvalues --- 0.04905 0.04987 0.05250 0.05633 0.05679 Eigenvalues --- 0.05776 0.06046 0.06194 0.06553 0.06812 Eigenvalues --- 0.07744 0.08400 0.08516 0.09342 0.12770 Eigenvalues --- 0.14889 0.15410 0.15653 0.15992 0.16001 Eigenvalues --- 0.16001 0.16007 0.16011 0.16023 0.16043 Eigenvalues --- 0.16061 0.16100 0.16191 0.16904 0.17195 Eigenvalues --- 0.18485 0.19937 0.20992 0.21990 0.22339 Eigenvalues --- 0.22832 0.22984 0.23384 0.24137 0.24296 Eigenvalues --- 0.24568 0.24773 0.24953 0.25010 0.25083 Eigenvalues --- 0.25294 0.25855 0.26225 0.27402 0.27620 Eigenvalues --- 0.29201 0.29689 0.29777 0.31152 0.32569 Eigenvalues --- 0.32739 0.33217 0.33806 0.34906 0.34976 Eigenvalues --- 0.35061 0.35119 0.35441 0.35611 0.35909 Eigenvalues --- 0.35940 0.35985 0.36022 0.36048 0.36069 Eigenvalues --- 0.36167 0.36373 0.36489 0.36547 0.36696 Eigenvalues --- 0.37309 0.41787 0.42966 0.43229 0.43600 Eigenvalues --- 0.43995 0.45092 0.45775 0.46159 0.47088 Eigenvalues --- 0.47158 0.47448 0.47856 0.48250 0.48455 Eigenvalues --- 0.49148 0.49525 0.49908 0.50683 0.53018 Eigenvalues --- 0.53772 0.54105 0.56485 0.57169 0.61302 Eigenvalues --- 0.65781 0.66212 1.29053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.21340184D-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: 0.61143 0.38857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001284 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 3.29597 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 -0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 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1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 -0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 0.00000 2.15997 A42 2.12913 -0.00000 -0.00000 0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 0.00000 2.09553 A45 1.99981 -0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 0.00000 -0.00000 0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 -0.00000 0.00000 2.20921 A48 2.04424 -0.00000 -0.00000 0.00000 -0.00000 2.04424 A49 2.11390 0.00000 -0.00000 0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 -0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 0.00000 2.12277 A53 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.127094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575612 2.602854 2 9 0 -3.555521 -0.939178 1.736272 3 9 0 -6.925958 -0.954088 -1.501470 4 8 0 -0.782200 0.310115 -1.217515 5 7 0 -2.177650 1.986199 0.806214 6 7 0 1.561670 -1.046292 0.238719 7 7 0 -1.968557 2.726219 -0.303414 8 7 0 -3.789712 3.459430 0.799791 9 7 0 8.652789 0.785436 -1.743773 10 6 0 -1.501963 -0.187029 -0.117408 11 6 0 -0.865047 -1.549581 0.272183 12 6 0 -1.371988 0.812383 1.051556 13 6 0 -2.968243 -0.396571 -0.486170 14 6 0 -0.773331 -2.476933 -0.936277 15 6 0 0.490028 -1.368829 0.889352 16 6 0 -3.929120 -0.765139 0.447862 17 6 0 -3.408108 -0.224628 -1.795766 18 6 0 2.653994 -0.937610 1.067531 19 6 0 -5.261122 -0.958802 0.142361 20 6 0 -4.735913 -0.409063 -2.155703 21 6 0 -3.272554 2.426776 1.439547 22 6 0 2.394063 -1.187738 2.387604 23 6 0 -5.639508 -0.773207 -1.175253 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960284 3.596857 -0.258835 26 6 0 5.119915 -0.548037 1.251923 27 6 0 4.023248 -0.240597 -0.870636 28 6 0 6.329641 -0.198329 0.684492 29 6 0 5.228510 0.109830 -1.449141 30 6 0 6.390533 0.133391 -0.673016 31 6 0 7.638623 0.493319 -1.263962 32 1 0 -1.521604 -1.989184 1.023968 33 1 0 -0.327880 1.109791 1.131704 34 1 0 -1.694864 0.379535 1.993339 35 1 0 -0.095321 -2.053774 -1.672929 36 1 0 -1.753112 -2.610064 -1.391943 37 1 0 -0.396290 -3.451841 -0.632637 38 1 0 -1.016342 1.248795 -1.307207 39 1 0 -2.679267 0.054683 -2.541716 40 1 0 -5.972494 -1.239920 0.903191 41 1 0 -5.070489 -0.274813 -3.173316 42 1 0 -3.641615 1.975411 2.345250 43 1 0 3.068415 -1.165640 3.226100 44 1 0 -3.080688 4.355171 -1.014061 45 1 0 5.090475 -0.809774 2.300119 46 1 0 3.118751 -0.260698 -1.459916 47 1 0 7.229075 -0.182860 1.282623 48 1 0 5.277234 0.366278 -2.497516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943248 3.364723 6.042939 2.975233 0.000000 6 N 2.557740 5.332896 8.664674 3.074766 4.847738 7 N 5.856315 4.484853 6.289343 2.842637 1.350046 8 N 7.009589 4.503287 5.883110 4.799254 2.183849 9 N 9.330413 12.811238 15.677436 9.461601 11.191187 10 C 3.789592 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546233 2.881773 6.362778 2.397667 1.444690 13 C 4.969328 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153045 6.363436 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207237 1.352726 3.580032 3.719241 3.281146 17 C 6.196132 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311112 5.653471 19 C 6.516567 2.334526 2.339633 4.849758 4.315266 20 C 7.348910 4.101441 2.349760 4.126652 4.588566 21 C 5.786607 3.390835 5.781625 4.212137 1.339416 22 C 1.711089 5.990289 10.101597 5.032802 5.785778 23 C 7.458880 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062500 5.106267 6.648229 25 C 6.974720 4.991029 6.162939 4.057806 2.083522 26 C 4.695921 8.697746 12.363216 6.455193 7.737924 27 C 4.961596 8.044981 10.990547 4.849324 6.798645 28 C 6.066682 9.968527 13.455873 7.379325 8.784133 29 C 6.276374 9.402472 12.201056 6.018505 7.966091 30 C 6.750102 10.289756 13.386482 7.195542 8.890151 31 C 8.173335 11.677427 14.638252 8.422944 10.142659 32 H 2.790242 2.397229 6.054444 3.295108 4.035031 33 H 3.243331 3.870587 7.397826 2.522839 2.072603 34 H 3.182744 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983769 6.920716 2.503433 5.177221 36 H 4.821977 3.978225 5.432549 3.082295 5.112510 37 H 3.909367 4.680379 7.044871 3.826660 5.900493 38 H 5.133788 4.527407 6.309833 0.971590 2.521695 39 H 6.389518 4.478477 4.487106 2.327577 3.897564 40 H 6.933897 2.574146 2.602535 5.817144 4.981775 41 H 8.296695 5.180788 2.588291 4.749391 5.414550 42 H 5.646911 2.978774 5.845180 4.862382 2.124133 43 H 2.443596 6.793188 11.058126 6.062245 6.581120 44 H 7.928758 5.984975 6.573576 4.656921 3.121043 45 H 4.426281 8.665329 12.604268 6.936586 7.929367 46 H 4.887387 7.431141 10.068699 3.949937 6.183506 47 H 6.765480 10.820597 14.446831 8.406798 9.665312 48 H 7.096325 9.881636 12.314762 6.193408 8.313487 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892853 12.978282 0.000000 10 C 3.201720 2.956234 4.401331 10.330041 0.000000 11 C 2.478583 4.453259 5.824279 10.005278 1.553703 12 C 3.566753 2.419630 3.593833 10.407245 1.543436 13 C 4.633326 3.283991 4.146957 11.748493 1.526391 14 C 2.979862 5.376046 6.881343 10.007339 2.538722 15 C 1.294515 4.923084 6.452619 8.843351 2.525520 16 C 5.501960 4.074040 4.241493 12.865146 2.558287 17 C 5.432582 3.606512 4.522701 12.103229 2.540017 18 C 1.375468 6.055668 7.805575 6.845280 4.386278 19 C 6.824033 4.961762 4.702981 14.149091 3.846347 20 C 6.767486 4.573754 4.959383 13.448191 3.829148 21 C 6.072389 2.197268 1.320271 12.451559 3.520096 22 C 2.308807 6.449270 7.896606 7.754569 4.738726 23 C 7.343763 5.146063 5.023719 14.388270 4.310674 24 C 2.447193 6.821709 8.732727 5.378979 5.498699 25 C 6.500343 1.320424 1.351861 12.040456 4.057646 26 C 3.733089 7.961549 9.779861 4.820118 6.771608 27 C 2.817655 6.710102 8.804707 4.821593 5.576574 28 C 4.863261 8.853758 10.760753 3.501610 7.872560 29 C 4.198954 7.743124 9.879568 3.502704 6.867381 30 C 5.053794 8.759780 10.810601 2.586403 7.918515 31 C 6.446535 9.909914 11.985981 1.159346 9.237303 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002751 2.713710 4.197053 9.435358 2.149533 34 H 3.964428 3.294982 3.911355 11.009300 2.193960 35 H 2.723056 5.313466 7.082251 9.197584 2.807672 36 H 4.011511 5.450435 6.766846 10.951528 2.749294 37 H 3.221728 6.383482 7.831528 10.053604 3.485251 38 H 3.781992 2.024128 4.125279 9.690067 1.926925 39 H 5.189268 3.556995 4.898067 11.383593 2.705870 40 H 7.565887 5.763477 5.182578 15.000246 4.704875 41 H 7.498179 5.183100 5.600941 13.838211 4.699006 42 H 6.375134 3.221530 2.147717 13.011092 3.913942 43 H 3.347980 7.278401 8.620450 7.726032 5.746746 44 H 7.231649 2.096506 2.143625 12.286170 4.891619 45 H 4.093627 8.313336 9.966685 5.620305 7.049291 46 H 2.434548 6.011645 8.165322 5.639197 4.812354 47 H 5.827069 9.776230 11.615209 3.481900 8.842575 48 H 4.825739 7.929999 10.131601 3.483991 7.206148 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389904 5.858008 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813935 20 C 4.709460 4.805667 2.431492 4.633048 6.124048 21 C 4.792728 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468629 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161343 6.495273 24 C 4.917638 5.528275 6.988321 5.287376 3.573092 25 C 5.581919 3.463106 3.999902 6.490964 6.154756 26 C 6.146768 6.635940 8.274190 6.575653 4.716038 27 C 5.187957 5.823415 7.003791 5.292700 4.105375 28 C 7.332082 7.776334 9.373388 7.633554 5.959289 29 C 6.545842 7.093212 8.268647 6.555645 5.487094 30 C 7.507946 7.980722 9.375632 7.629158 6.285986 31 C 8.879504 9.308842 10.672510 8.926968 7.694593 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155424 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712557 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754553 6.230476 5.511266 43 H 4.934082 5.325260 7.128370 5.814111 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009791 45 H 6.334674 6.778918 8.536808 6.902022 4.844267 46 H 4.531229 5.256019 6.165885 4.509346 3.695565 47 H 8.270655 8.661535 10.351792 8.615381 6.853899 48 H 7.004953 7.550303 8.521464 6.865177 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185161 6.825061 4.135122 4.807206 22 C 6.627506 7.217572 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711502 1.466544 9.225499 9.080081 25 C 4.523834 4.143242 7.337626 5.119457 4.774763 26 C 9.087282 9.062018 2.503305 10.448243 10.429217 27 C 8.077978 7.488736 2.473292 9.367043 8.854528 28 C 10.277133 10.048688 3.768772 11.628328 11.426181 29 C 9.392890 8.650039 3.749521 10.663360 10.002910 30 C 10.419164 9.869251 4.258906 11.731104 11.237901 31 C 11.761239 11.082803 5.685943 13.057175 12.439398 32 H 2.761579 3.824062 4.306196 3.977802 4.789454 33 H 4.117272 4.454049 3.617670 5.440106 5.704797 34 H 2.947995 4.202087 4.637301 4.235027 5.204269 35 H 4.566875 3.786214 4.039143 5.583882 4.947043 36 H 3.394650 2.931278 5.316831 4.169760 3.784817 37 H 4.568013 4.564955 4.303041 5.521092 5.514577 38 H 3.952274 2.851352 4.887854 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345647 4.694967 7.053577 4.010627 5.209778 43 H 7.539530 8.249242 2.209788 8.884448 9.510192 44 H 5.392089 4.657556 8.076703 5.859173 5.171174 45 H 9.207929 9.452226 2.733506 10.575145 10.796889 46 H 7.318918 6.535593 2.657480 8.560193 7.886816 47 H 11.204517 11.073747 4.641905 12.566117 12.451272 48 H 9.732025 8.733658 4.614226 10.944484 10.048935 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762304 8.797956 0.000000 24 C 7.878580 2.532867 9.734272 0.000000 25 C 2.085930 7.652778 5.207257 8.105101 0.000000 26 C 8.906080 3.021467 11.032093 1.398743 9.206093 27 C 8.104354 3.763966 9.682216 1.398494 7.991875 28 C 9.983158 4.400943 12.126404 2.417226 10.079484 29 C 9.272586 4.943520 10.907272 2.417658 8.979562 30 C 10.153708 5.204282 12.074604 2.792577 9.980226 31 C 11.406183 6.607972 13.338692 4.219634 11.089592 32 H 4.768567 4.223064 4.824137 5.677384 5.909250 33 H 3.240420 3.776889 6.089427 4.642016 3.879258 34 H 2.643291 4.396716 5.189316 5.919742 4.126104 35 H 6.313291 4.840968 5.711877 4.818378 6.491325 36 H 5.974597 5.788527 4.304077 6.340354 6.423945 37 H 6.864764 4.694048 5.912770 5.331811 7.509856 38 H 3.744701 5.587413 5.047728 5.585458 3.223567 39 H 4.672181 7.181954 3.363874 7.314763 4.223448 40 H 4.584977 8.497381 2.156068 9.953544 5.815336 41 H 5.640006 9.352903 2.136455 9.738870 5.285546 42 H 1.077141 6.814449 4.892895 8.220885 3.142381 43 H 7.503673 1.076251 9.764929 2.938961 8.436312 44 H 3.126614 8.501062 5.733568 8.715815 1.076988 45 H 9.008668 2.724179 11.278834 2.156086 9.527925 46 H 7.515197 4.023430 8.777858 2.138731 7.299177 47 H 10.822155 5.060445 13.114499 3.397066 10.976583 48 H 9.635611 5.881499 11.055408 3.397676 9.127159 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489070 8.365823 33 H 5.695728 4.976467 6.799541 6.207589 7.024774 34 H 6.917464 6.425241 8.151055 7.736700 8.517258 35 H 6.166092 4.570984 7.090857 5.751038 6.917357 36 H 7.647253 6.265179 8.686711 7.492939 8.623361 37 H 6.512462 5.468184 7.586720 6.707500 7.675708 38 H 6.887047 5.273173 7.747549 6.349455 7.517189 39 H 8.693803 6.914000 9.572505 7.983088 9.260643 40 H 11.119437 10.200979 12.348088 11.524661 12.538535 41 H 11.113133 9.380808 12.035427 10.449408 11.737681 42 H 9.183004 8.602484 10.339691 9.826338 10.637056 43 H 2.913326 4.307047 4.246300 5.305725 5.284606 44 H 9.819676 8.462125 10.591211 9.341038 10.375152 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341728 3.322684 0.000000 34 H 9.886200 2.565253 1.773228 0.000000 35 H 8.152842 3.051509 4.234169 4.681991 0.000000 36 H 9.892019 2.505138 4.715655 4.516772 1.771068 37 H 8.973443 2.479928 4.891428 4.823016 1.768440 38 H 8.687982 4.021712 2.538028 3.479886 3.448042 39 H 10.405955 4.269856 4.487347 4.652021 3.446325 40 H 13.891119 4.515131 6.118417 4.702039 6.468378 41 H 12.874672 5.757677 6.553065 6.206234 5.492555 42 H 11.935945 4.685962 3.633570 2.541752 6.704945 43 H 6.618128 5.157120 4.593354 5.157140 5.899025 44 H 11.396490 6.843620 4.766000 5.174036 7.100781 45 H 4.570972 6.836605 5.865875 6.895607 6.650198 46 H 4.586522 5.539877 4.524820 5.958671 3.686564 47 H 2.666467 8.938909 7.668200 8.969844 8.116796 48 H 2.667199 8.010821 6.718731 8.293257 5.949869 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046410 4.599160 2.390656 0.000000 40 H 4.994810 6.192368 5.970176 4.938495 0.000000 41 H 4.430765 6.196507 4.715915 2.495081 4.285203 42 H 6.209641 6.989636 4.556365 5.338328 4.225031 43 H 6.830798 5.667517 6.562440 8.233634 9.334852 44 H 7.100687 8.264437 3.741260 4.581383 6.583574 45 H 7.981670 6.759155 7.385373 9.195626 11.159110 46 H 5.409176 4.819056 4.404644 5.906502 9.444252 47 H 9.681131 8.514731 8.760352 10.623428 13.249256 48 H 7.714056 7.088348 6.465661 7.962722 11.861748 41 42 43 44 45 41 H 0.000000 42 H 6.128602 0.000000 43 H 10.391721 7.461005 0.000000 44 H 5.482558 4.154861 9.288153 0.000000 45 H 11.553782 9.165625 2.252290 10.219019 0.000000 46 H 8.366576 8.073538 4.772862 7.741968 4.281010 47 H 13.082168 11.133697 4.696174 11.496073 2.449883 48 H 10.389565 10.275581 6.323404 9.379060 4.943206 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952485284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554244696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000637 -0.000003395 -0.000002031 2 9 0.000000345 -0.000003674 -0.000001000 3 9 0.000000325 -0.000000281 -0.000000865 4 8 -0.000000194 0.000001400 0.000000628 5 7 -0.000000689 -0.000001873 0.000003042 6 7 0.000000421 0.000000235 -0.000001432 7 7 -0.000000951 -0.000000268 0.000003890 8 7 -0.000001148 -0.000002518 0.000005243 9 7 -0.000000338 0.000005439 0.000000864 10 6 0.000000130 -0.000000303 -0.000000149 11 6 0.000000458 -0.000000664 -0.000002028 12 6 -0.000000240 -0.000001953 0.000001357 13 6 0.000000103 -0.000000327 -0.000000254 14 6 0.000000790 0.000001004 -0.000003330 15 6 0.000000516 -0.000001089 -0.000001787 16 6 0.000000161 -0.000002029 -0.000000688 17 6 -0.000000107 0.000001345 -0.000000134 18 6 0.000000247 -0.000000603 -0.000001257 19 6 0.000000348 -0.000002017 -0.000000959 20 6 0.000000031 0.000001383 -0.000000193 21 6 -0.000000954 -0.000003053 0.000003713 22 6 0.000000479 -0.000002531 -0.000001633 23 6 0.000000078 -0.000000308 -0.000000815 24 6 0.000000229 0.000000694 -0.000000803 25 6 -0.000001303 -0.000000663 0.000005365 26 6 0.000000199 0.000000015 -0.000000820 27 6 0.000000038 0.000002618 -0.000000427 28 6 0.000000068 0.000001252 -0.000000439 29 6 -0.000000083 0.000003821 0.000000112 30 6 -0.000000072 0.000003166 -0.000000009 31 6 -0.000000421 0.000004381 0.000000588 32 1 0.000000672 -0.000001970 -0.000002571 33 1 -0.000000359 -0.000001694 0.000001725 34 1 -0.000000089 -0.000003427 0.000000758 35 1 0.000000616 0.000002325 -0.000002734 36 1 0.000000808 0.000001349 -0.000003436 37 1 0.000001133 0.000000750 -0.000004676 38 1 -0.000000541 0.000001471 0.000001959 39 1 -0.000000151 0.000002638 0.000000347 40 1 0.000000422 -0.000003339 -0.000001345 41 1 -0.000000066 0.000002693 -0.000000010 42 1 -0.000000599 -0.000004557 0.000003042 43 1 0.000000486 -0.000003466 -0.000001647 44 1 -0.000001571 0.000000349 0.000006374 45 1 0.000000335 -0.000001445 -0.000001221 46 1 -0.000000011 0.000003102 -0.000000346 47 1 0.000000078 0.000000717 -0.000000417 48 1 -0.000000268 0.000005301 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001937 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 0.000000037 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= -4.37D-11 DEPred=-1.13D-11 R= 3.87D+00 Trust test= 3.87D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00212 0.00300 0.00331 0.00600 Eigenvalues --- 0.00750 0.01007 0.01392 0.01556 0.01602 Eigenvalues --- 0.01798 0.01882 0.01965 0.02122 0.02136 Eigenvalues --- 0.02180 0.02188 0.02204 0.02227 0.02238 Eigenvalues --- 0.02242 0.02247 0.02257 0.02287 0.02309 Eigenvalues --- 0.02315 0.02327 0.02329 0.02355 0.02514 Eigenvalues --- 0.02530 0.02575 0.03154 0.03889 0.04108 Eigenvalues --- 0.04845 0.04953 0.05251 0.05630 0.05677 Eigenvalues --- 0.05777 0.06051 0.06238 0.06525 0.06745 Eigenvalues --- 0.07787 0.08271 0.08420 0.09349 0.12601 Eigenvalues --- 0.14822 0.15356 0.15668 0.15989 0.16000 Eigenvalues --- 0.16002 0.16005 0.16010 0.16019 0.16024 Eigenvalues --- 0.16040 0.16085 0.16193 0.16854 0.17170 Eigenvalues --- 0.18480 0.19972 0.21176 0.21976 0.22301 Eigenvalues --- 0.22848 0.22962 0.23372 0.24058 0.24217 Eigenvalues --- 0.24544 0.24761 0.24962 0.24993 0.25088 Eigenvalues --- 0.25222 0.25866 0.26224 0.27390 0.27709 Eigenvalues --- 0.29249 0.29652 0.29775 0.31370 0.32560 Eigenvalues --- 0.32818 0.33158 0.33907 0.34917 0.34977 Eigenvalues --- 0.35053 0.35105 0.35432 0.35579 0.35889 Eigenvalues --- 0.35938 0.35977 0.36020 0.36052 0.36061 Eigenvalues --- 0.36161 0.36372 0.36492 0.36545 0.36686 Eigenvalues --- 0.37166 0.41805 0.42968 0.43243 0.43564 Eigenvalues --- 0.43972 0.44929 0.45791 0.46269 0.46869 Eigenvalues --- 0.47164 0.47457 0.47850 0.48202 0.48454 Eigenvalues --- 0.49076 0.49405 0.49832 0.50674 0.53094 Eigenvalues --- 0.53756 0.53946 0.56591 0.57144 0.61579 Eigenvalues --- 0.65651 0.66137 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.34867042D-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: 0.52734 0.47266 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 -0.00000 0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 0.00000 1.92986 A12 1.92136 -0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 -0.00000 0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 0.00000 1.91463 A20 1.88473 0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 -0.00000 0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.657498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575612 2.602852 2 9 0 -3.555521 -0.939179 1.736271 3 9 0 -6.925959 -0.954087 -1.501469 4 8 0 -0.782201 0.310117 -1.217516 5 7 0 -2.177651 1.986198 0.806216 6 7 0 1.561670 -1.046292 0.238717 7 7 0 -1.968560 2.726219 -0.303412 8 7 0 -3.789713 3.459429 0.799798 9 7 0 8.652791 0.785432 -1.743771 10 6 0 -1.501964 -0.187028 -0.117409 11 6 0 -0.865047 -1.549581 0.272180 12 6 0 -1.371988 0.812382 1.051556 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773331 -2.476931 -0.936280 15 6 0 0.490028 -1.368829 0.889350 16 6 0 -3.929120 -0.765138 0.447861 17 6 0 -3.408108 -0.224627 -1.795766 18 6 0 2.653994 -0.937610 1.067530 19 6 0 -5.261122 -0.958802 0.142361 20 6 0 -4.735913 -0.409061 -2.155703 21 6 0 -3.272553 2.426775 1.439552 22 6 0 2.394062 -1.187738 2.387602 23 6 0 -5.639509 -0.773206 -1.175253 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960286 3.596857 -0.258830 26 6 0 5.119914 -0.548027 1.251925 27 6 0 4.023251 -0.240608 -0.870639 28 6 0 6.329640 -0.198319 0.684495 29 6 0 5.228514 0.109817 -1.449144 30 6 0 6.390535 0.133389 -0.673016 31 6 0 7.638625 0.493316 -1.263961 32 1 0 -1.521604 -1.989184 1.023964 33 1 0 -0.327880 1.109791 1.131704 34 1 0 -1.694863 0.379532 1.993339 35 1 0 -0.095320 -2.053771 -1.672931 36 1 0 -1.753110 -2.610062 -1.391948 37 1 0 -0.396289 -3.451840 -0.632642 38 1 0 -1.016344 1.248797 -1.307207 39 1 0 -2.679268 0.054684 -2.541716 40 1 0 -5.972494 -1.239920 0.903191 41 1 0 -5.070490 -0.274811 -3.173316 42 1 0 -3.641612 1.975409 2.345255 43 1 0 3.068414 -1.165641 3.226099 44 1 0 -3.080692 4.355172 -1.014055 45 1 0 5.090471 -0.809754 2.300124 46 1 0 3.118756 -0.260716 -1.459922 47 1 0 7.229072 -0.182842 1.282629 48 1 0 5.277240 0.366257 -2.497521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943246 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332897 8.664675 3.074767 4.847739 7 N 5.856314 4.484852 6.289340 2.842637 1.350046 8 N 7.009587 4.503286 5.883111 4.799255 2.183849 9 N 9.330413 12.811240 15.677439 9.461604 11.191191 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153047 6.363437 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979314 4.287147 16 C 5.207236 1.352726 3.580032 3.719242 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311113 5.653470 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588566 21 C 5.786604 3.390834 5.781627 4.212138 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785776 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617690 11.062501 5.106269 6.648229 25 C 6.974718 4.991027 6.162938 4.057807 2.083522 26 C 4.695920 8.697744 12.363216 6.455192 7.737920 27 C 4.961596 8.044984 10.990550 4.849329 6.798654 28 C 6.066682 9.968526 13.455873 7.379325 8.784129 29 C 6.276374 9.402475 12.201059 6.018511 7.966099 30 C 6.750103 10.289757 13.386484 7.195544 8.890154 31 C 8.173335 11.677429 14.638254 8.422947 10.142662 32 H 2.790242 2.397230 6.054444 3.295108 4.035031 33 H 3.243329 3.870587 7.397826 2.522839 2.072603 34 H 3.182741 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983771 6.920718 2.503433 5.177221 36 H 4.821977 3.978227 5.432551 3.082294 5.112510 37 H 3.909368 4.680381 7.044872 3.826660 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521696 39 H 6.389517 4.478477 4.487106 2.327577 3.897565 40 H 6.933896 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646907 2.978774 5.845184 4.862383 2.124133 43 H 2.443596 6.793187 11.058126 6.062245 6.581118 44 H 7.928756 5.984973 6.573574 4.656922 3.121043 45 H 4.426281 8.665325 12.604267 6.936583 7.929357 46 H 4.887387 7.431146 10.068703 3.949946 6.183521 47 H 6.765480 10.820595 14.446830 8.406796 9.665306 48 H 7.096325 9.881641 12.314767 6.193415 8.313500 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892860 12.978286 0.000000 10 C 3.201720 2.956234 4.401331 10.330042 0.000000 11 C 2.478583 4.453259 5.824280 10.005278 1.553703 12 C 3.566753 2.419630 3.593833 10.407247 1.543436 13 C 4.633327 3.283989 4.146958 11.748495 1.526391 14 C 2.979862 5.376046 6.881345 10.007339 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525520 16 C 5.501960 4.074038 4.241493 12.865148 2.558287 17 C 5.432583 3.606510 4.522703 12.103232 2.540017 18 C 1.375468 6.055669 7.805574 6.845280 4.386278 19 C 6.824033 4.961759 4.702981 14.149093 3.846347 20 C 6.767486 4.573753 4.959385 13.448194 3.829148 21 C 6.072390 2.197268 1.320271 12.451562 3.520097 22 C 2.308807 6.449270 7.896604 7.754569 4.738725 23 C 7.343763 5.146061 5.023721 14.388273 4.310675 24 C 2.447193 6.821712 8.732728 5.378979 5.498699 25 C 6.500344 1.320424 1.351861 12.040462 4.057646 26 C 3.733089 7.961546 9.779855 4.820118 6.771606 27 C 2.817655 6.710112 8.804717 4.821593 5.576578 28 C 4.863262 8.853757 10.760749 3.501610 7.872559 29 C 4.198954 7.743135 9.879578 3.502704 6.867384 30 C 5.053795 8.759785 10.810604 2.586403 7.918516 31 C 6.446535 9.909920 11.985985 1.159346 9.237305 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002751 2.713711 4.197053 9.435360 2.149534 34 H 3.964427 3.294982 3.911355 11.009301 2.193959 35 H 2.723055 5.313466 7.082253 9.197583 2.807672 36 H 4.011510 5.450433 6.766847 10.951527 2.749294 37 H 3.221728 6.383482 7.831529 10.053603 3.485251 38 H 3.781993 2.024129 4.125280 9.690071 1.926924 39 H 5.189269 3.556995 4.898070 11.383597 2.705870 40 H 7.565887 5.763475 5.182578 15.000248 4.704876 41 H 7.498180 5.183098 5.600944 13.838214 4.699006 42 H 6.375134 3.221530 2.147717 13.011093 3.913943 43 H 3.347980 7.278401 8.620447 7.726032 5.746745 44 H 7.231651 2.096506 2.143625 12.286178 4.891619 45 H 4.093627 8.313328 9.966673 5.620305 7.049287 46 H 2.434547 6.011662 8.165339 5.639197 4.812361 47 H 5.827069 9.776226 11.615200 3.481900 8.842573 48 H 4.825739 7.930016 10.131617 3.483991 7.206154 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389904 5.858008 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372742 22 C 3.902273 4.468627 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917638 5.528275 6.988322 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635936 8.274189 6.575655 4.716038 27 C 5.187957 5.823420 7.003794 5.292697 4.105375 28 C 7.332083 7.776331 9.373388 7.633556 5.959289 29 C 6.545842 7.093217 8.268651 6.555642 5.487094 30 C 7.507946 7.980723 9.375633 7.629158 6.285986 31 C 8.879504 9.308844 10.672512 8.926967 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085615 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754555 6.230478 5.511265 43 H 4.934082 5.325258 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334675 6.778910 8.536805 6.902026 4.844267 46 H 4.531229 5.256029 6.165891 4.509340 3.695565 47 H 8.270655 8.661529 10.351791 8.615384 6.853900 48 H 7.004953 7.550312 8.521469 6.865172 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185163 6.825060 4.135123 4.807208 22 C 6.627505 7.217571 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080082 25 C 4.523832 4.143243 7.337627 5.119455 4.774763 26 C 9.087281 9.062018 2.503305 10.448243 10.429217 27 C 8.077981 7.488739 2.473292 9.367046 8.854531 28 C 10.277132 10.048688 3.768772 11.628328 11.426181 29 C 9.392893 8.650043 3.749521 10.663363 10.002913 30 C 10.419165 9.869253 4.258906 11.731105 11.237903 31 C 11.761240 11.082805 5.685943 13.057177 12.439401 32 H 2.761579 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454050 3.617670 5.440106 5.704797 34 H 2.947995 4.202087 4.637299 4.235027 5.204269 35 H 4.566877 3.786215 4.039142 5.583884 4.947044 36 H 3.394652 2.931277 5.316831 4.169761 3.784817 37 H 4.568014 4.564955 4.303041 5.521093 5.514577 38 H 3.952273 2.851351 4.887856 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694970 7.053575 4.010630 5.209781 43 H 7.539529 8.249241 2.209788 8.884447 9.510191 44 H 5.392087 4.657556 8.076705 5.859171 5.171173 45 H 9.207926 9.452225 2.733506 10.575143 10.796888 46 H 7.318923 6.535599 2.657480 8.560198 7.886821 47 H 11.204515 11.073747 4.641905 12.566116 12.451272 48 H 9.732029 8.733663 4.614226 10.944488 10.048940 21 22 23 24 25 21 C 0.000000 22 C 6.787785 0.000000 23 C 4.762306 8.797956 0.000000 24 C 7.878580 2.532867 9.734273 0.000000 25 C 2.085930 7.652777 5.207256 8.105103 0.000000 26 C 8.906074 3.021466 11.032092 1.398743 9.206089 27 C 8.104361 3.763967 9.682219 1.398494 7.991886 28 C 9.983153 4.400943 12.126404 2.417226 10.079482 29 C 9.272594 4.943520 10.907276 2.417658 8.979574 30 C 10.153710 5.204282 12.074606 2.792577 9.980231 31 C 11.406185 6.607972 13.338695 4.219634 11.089598 32 H 4.768567 4.223064 4.824137 5.677384 5.909249 33 H 3.240420 3.776888 6.089427 4.642016 3.879259 34 H 2.643291 4.396714 5.189316 5.919741 4.126104 35 H 6.313292 4.840968 5.711879 4.818377 6.491326 36 H 5.974598 5.788527 4.304078 6.340354 6.423945 37 H 6.864765 4.694049 5.912771 5.331811 7.509857 38 H 3.744703 5.587413 5.047728 5.585461 3.223568 39 H 4.672183 7.181954 3.363874 7.314764 4.223450 40 H 4.584977 8.497380 2.156068 9.953544 5.815333 41 H 5.640009 9.352903 2.136454 9.738871 5.285547 42 H 1.077141 6.814445 4.892898 8.220884 3.142381 43 H 7.503670 1.076251 9.764928 2.938961 8.436311 44 H 3.126614 8.501062 5.733566 8.715818 1.076988 45 H 9.008656 2.724178 11.278832 2.156086 9.527915 46 H 7.515211 4.023430 8.777863 2.138731 7.299195 47 H 10.822146 5.060445 13.114498 3.397066 10.976577 48 H 9.635624 5.881500 11.055413 3.397677 9.127177 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695723 4.976474 6.799538 6.207595 7.024775 34 H 6.917459 6.425245 8.151051 7.736704 8.517259 35 H 6.166094 4.570980 7.090858 5.751035 6.917356 36 H 7.647255 6.265175 8.686712 7.492936 8.623360 37 H 6.512466 5.468179 7.586723 6.707495 7.675707 38 H 6.887045 5.273181 7.747548 6.349463 7.517193 39 H 8.693803 6.914004 9.572506 7.983093 9.260646 40 H 11.119436 10.200981 12.348088 11.524663 12.538537 41 H 11.113134 9.380811 12.035428 10.449411 11.737684 42 H 9.182997 8.602490 10.339685 9.826344 10.637057 43 H 2.913325 4.307048 4.246300 5.305726 5.284606 44 H 9.819672 8.462137 10.591209 9.341052 10.375158 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341729 3.322684 0.000000 34 H 9.886200 2.565253 1.773228 0.000000 35 H 8.152841 3.051509 4.234168 4.681991 0.000000 36 H 9.892018 2.505138 4.715655 4.516772 1.771068 37 H 8.973442 2.479927 4.891428 4.823016 1.768440 38 H 8.687987 4.021712 2.538029 3.479886 3.448042 39 H 10.405958 4.269855 4.487347 4.652021 3.446325 40 H 13.891120 4.515131 6.118417 4.702039 6.468380 41 H 12.874675 5.757676 6.553066 6.206234 5.492556 42 H 11.935945 4.685963 3.633569 2.541751 6.704946 43 H 6.618128 5.157120 4.593353 5.157138 5.899024 44 H 11.396497 6.843620 4.766000 5.174036 7.100782 45 H 4.570972 6.836606 5.865866 6.895599 6.650201 46 H 4.586522 5.539877 4.524832 5.958679 3.686557 47 H 2.666467 8.938910 7.668194 8.969838 8.116799 48 H 2.667199 8.010820 6.718741 8.293263 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046409 4.599159 2.390655 0.000000 40 H 4.994813 6.192370 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715914 2.495081 4.285203 42 H 6.209644 6.989637 4.556367 5.338331 4.225033 43 H 6.830798 5.667518 6.562440 8.233634 9.334851 44 H 7.100687 8.264437 3.741261 4.581384 6.583571 45 H 7.981674 6.759162 7.385368 9.195625 11.159107 46 H 5.409170 4.819045 4.404657 5.906508 9.444256 47 H 9.681134 8.514736 8.760350 10.623428 13.249254 48 H 7.714051 7.088340 6.465673 7.962728 11.861752 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391720 7.461001 0.000000 44 H 5.482558 4.154861 9.288153 0.000000 45 H 11.553781 9.165612 2.252288 10.219009 0.000000 46 H 8.366580 8.073550 4.772862 7.741988 4.281010 47 H 13.082168 11.133687 4.696174 11.496067 2.449883 48 H 10.389571 10.275591 6.323405 9.379080 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951621104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553380531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2376 715. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000685 -0.000003395 -0.000001934 2 9 0.000000390 -0.000003686 -0.000000938 3 9 0.000000366 -0.000000276 -0.000000857 4 8 -0.000000163 0.000001385 0.000000604 5 7 -0.000000730 -0.000001947 0.000003155 6 7 0.000000637 0.000000276 -0.000001472 7 7 -0.000000886 -0.000000071 0.000003713 8 7 -0.000001072 -0.000002656 0.000005244 9 7 -0.000000361 0.000005441 0.000000866 10 6 0.000000169 -0.000000282 -0.000000182 11 6 0.000000399 -0.000000720 -0.000002144 12 6 -0.000000224 -0.000002071 0.000001335 13 6 0.000000213 -0.000000306 -0.000000252 14 6 0.000000785 0.000001025 -0.000003329 15 6 0.000000507 -0.000001073 -0.000001729 16 6 0.000000104 -0.000002045 -0.000000614 17 6 -0.000000211 0.000001351 -0.000000288 18 6 0.000000167 -0.000000619 -0.000001221 19 6 0.000000236 -0.000002023 -0.000001037 20 6 0.000000028 0.000001372 -0.000000143 21 6 -0.000001137 -0.000002878 0.000003728 22 6 0.000000474 -0.000002519 -0.000001715 23 6 0.000000112 -0.000000295 -0.000000833 24 6 0.000000223 0.000000678 -0.000000785 25 6 -0.000001315 -0.000000698 0.000005405 26 6 0.000000138 -0.000000012 -0.000000837 27 6 0.000000016 0.000002619 -0.000000352 28 6 0.000000044 0.000001203 -0.000000356 29 6 -0.000000148 0.000003851 0.000000061 30 6 -0.000000111 0.000003166 -0.000000004 31 6 -0.000000279 0.000004408 0.000000534 32 1 0.000000633 -0.000001989 -0.000002514 33 1 -0.000000301 -0.000001686 0.000001709 34 1 -0.000000121 -0.000003432 0.000000823 35 1 0.000000617 0.000002335 -0.000002729 36 1 0.000000785 0.000001350 -0.000003441 37 1 0.000001136 0.000000747 -0.000004661 38 1 -0.000000555 0.000001488 0.000001981 39 1 -0.000000138 0.000002637 0.000000359 40 1 0.000000441 -0.000003338 -0.000001332 41 1 -0.000000050 0.000002691 0.000000016 42 1 -0.000000577 -0.000004563 0.000003033 43 1 0.000000445 -0.000003472 -0.000001682 44 1 -0.000001567 0.000000335 0.000006382 45 1 0.000000354 -0.000001466 -0.000001248 46 1 0.000000000 0.000003133 -0.000000348 47 1 0.000000107 0.000000692 -0.000000416 48 1 -0.000000265 0.000005334 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001940 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 0.000000050 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= 2.00D-11 DEPred=-4.66D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00095 0.00247 0.00304 0.00365 0.00617 Eigenvalues --- 0.00739 0.01009 0.01382 0.01553 0.01603 Eigenvalues --- 0.01804 0.01881 0.01963 0.02122 0.02136 Eigenvalues --- 0.02180 0.02188 0.02203 0.02225 0.02238 Eigenvalues --- 0.02242 0.02247 0.02257 0.02287 0.02308 Eigenvalues --- 0.02315 0.02326 0.02329 0.02352 0.02507 Eigenvalues --- 0.02528 0.02576 0.03156 0.03904 0.04125 Eigenvalues --- 0.04895 0.04970 0.05259 0.05632 0.05679 Eigenvalues --- 0.05777 0.06055 0.06203 0.06548 0.06782 Eigenvalues --- 0.07783 0.08374 0.08512 0.09367 0.12669 Eigenvalues --- 0.14890 0.15448 0.15634 0.15992 0.16000 Eigenvalues --- 0.16001 0.16005 0.16010 0.16022 0.16038 Eigenvalues --- 0.16070 0.16098 0.16196 0.16931 0.17176 Eigenvalues --- 0.18473 0.19948 0.21165 0.21983 0.22317 Eigenvalues --- 0.22839 0.22957 0.23387 0.24077 0.24336 Eigenvalues --- 0.24551 0.24769 0.24969 0.24994 0.25081 Eigenvalues --- 0.25338 0.25876 0.26192 0.27399 0.27599 Eigenvalues --- 0.29178 0.29623 0.29809 0.30923 0.32570 Eigenvalues --- 0.32649 0.33110 0.33892 0.34909 0.34976 Eigenvalues --- 0.35052 0.35094 0.35437 0.35604 0.35904 Eigenvalues --- 0.35942 0.35985 0.36013 0.36047 0.36062 Eigenvalues --- 0.36164 0.36374 0.36488 0.36547 0.36678 Eigenvalues --- 0.37010 0.41849 0.42972 0.43271 0.43570 Eigenvalues --- 0.43972 0.44963 0.45741 0.46321 0.46987 Eigenvalues --- 0.47253 0.47463 0.48115 0.48196 0.48463 Eigenvalues --- 0.49031 0.49376 0.49711 0.50794 0.53017 Eigenvalues --- 0.53738 0.53912 0.56580 0.57229 0.61114 Eigenvalues --- 0.65831 0.66226 1.29095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.64739073D-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: 0.71930 0.28070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000244 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 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 -0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 0.00000 2.04026 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0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.335167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575609 2.602853 2 9 0 -3.555520 -0.939179 1.736272 3 9 0 -6.925959 -0.954089 -1.501468 4 8 0 -0.782202 0.310118 -1.217517 5 7 0 -2.177652 1.986198 0.806215 6 7 0 1.561671 -1.046291 0.238717 7 7 0 -1.968563 2.726219 -0.303413 8 7 0 -3.789715 3.459428 0.799798 9 7 0 8.652793 0.785427 -1.743771 10 6 0 -1.501963 -0.187027 -0.117410 11 6 0 -0.865047 -1.549580 0.272179 12 6 0 -1.371988 0.812383 1.051556 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773329 -2.476930 -0.936281 15 6 0 0.490029 -1.368828 0.889349 16 6 0 -3.929120 -0.765139 0.447862 17 6 0 -3.408109 -0.224627 -1.795766 18 6 0 2.653994 -0.937608 1.067531 19 6 0 -5.261122 -0.958803 0.142362 20 6 0 -4.735914 -0.409062 -2.155703 21 6 0 -3.272555 2.426775 1.439553 22 6 0 2.394062 -1.187735 2.387603 23 6 0 -5.639509 -0.773207 -1.175252 24 6 0 3.949906 -0.572971 0.485806 25 6 0 -2.960290 3.596856 -0.258830 26 6 0 5.119915 -0.548030 1.251925 27 6 0 4.023251 -0.240605 -0.870638 28 6 0 6.329642 -0.198324 0.684495 29 6 0 5.228515 0.109819 -1.449143 30 6 0 6.390536 0.133387 -0.673015 31 6 0 7.638627 0.493313 -1.263961 32 1 0 -1.521604 -1.989184 1.023963 33 1 0 -0.327880 1.109792 1.131702 34 1 0 -1.694863 0.379533 1.993338 35 1 0 -0.095318 -2.053769 -1.672932 36 1 0 -1.753109 -2.610061 -1.391949 37 1 0 -0.396288 -3.451838 -0.632643 38 1 0 -1.016346 1.248798 -1.307208 39 1 0 -2.679269 0.054684 -2.541716 40 1 0 -5.972494 -1.239921 0.903192 41 1 0 -5.070491 -0.274812 -3.173316 42 1 0 -3.641612 1.975409 2.345256 43 1 0 3.068413 -1.165637 3.226100 44 1 0 -3.080697 4.355170 -1.014056 45 1 0 5.090473 -0.809760 2.300123 46 1 0 3.118756 -0.260711 -1.459920 47 1 0 7.229074 -0.182850 1.282628 48 1 0 5.277240 0.366261 -2.497519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042939 2.975234 0.000000 6 N 2.557741 5.332897 8.664676 3.074769 4.847740 7 N 5.856313 4.484851 6.289339 2.842637 1.350046 8 N 7.009585 4.503285 5.883110 4.799256 2.183849 9 N 9.330413 12.811241 15.677441 9.461606 11.191194 10 C 3.789591 2.866874 5.650108 1.405506 2.456125 11 C 2.830835 3.123268 6.343114 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801216 4.992788 15 C 1.744155 4.155520 7.802877 2.979315 4.287147 16 C 5.207235 1.352726 3.580032 3.719242 3.281145 17 C 6.196131 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245421 9.918444 4.311114 5.653471 19 C 6.516565 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126652 4.588566 21 C 5.786602 3.390834 5.781627 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032803 5.785776 23 C 7.458878 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617690 11.062502 5.106271 6.648231 25 C 6.974717 4.991026 6.162936 4.057807 2.083522 26 C 4.695920 8.697745 12.363217 6.455195 7.737923 27 C 4.961596 8.044984 10.990551 4.849330 6.798654 28 C 6.066682 9.968527 13.455874 7.379328 8.784134 29 C 6.276374 9.402475 12.201060 6.018512 7.966100 30 C 6.750102 10.289757 13.386485 7.195546 8.890157 31 C 8.173335 11.677429 14.638256 8.422949 10.142666 32 H 2.790243 2.397230 6.054443 3.295108 4.035031 33 H 3.243329 3.870587 7.397826 2.522839 2.072604 34 H 3.182739 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983772 6.920719 2.503433 5.177222 36 H 4.821978 3.978228 5.432551 3.082293 5.112510 37 H 3.909369 4.680381 7.044871 3.826660 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521696 39 H 6.389517 4.478478 4.487105 2.327577 3.897565 40 H 6.933895 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646904 2.978774 5.845185 4.862384 2.124133 43 H 2.443596 6.793185 11.058125 6.062245 6.581118 44 H 7.928756 5.984972 6.573572 4.656922 3.121043 45 H 4.426281 8.665326 12.604267 6.936586 7.929362 46 H 4.887387 7.431146 10.068704 3.949946 6.183519 47 H 6.765480 10.820596 14.446832 8.406799 9.665311 48 H 7.096325 9.881641 12.314768 6.193416 8.313500 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587455 10.892865 12.978291 0.000000 10 C 3.201721 2.956234 4.401332 10.330044 0.000000 11 C 2.478584 4.453259 5.824280 10.005278 1.553703 12 C 3.566754 2.419630 3.593833 10.407248 1.543436 13 C 4.633328 3.283988 4.146958 11.748497 1.526391 14 C 2.979861 5.376046 6.881345 10.007337 2.538722 15 C 1.294515 4.923085 6.452618 8.843351 2.525520 16 C 5.501961 4.074037 4.241493 12.865149 2.558287 17 C 5.432584 3.606509 4.522703 12.103234 2.540017 18 C 1.375468 6.055671 7.805575 6.845280 4.386279 19 C 6.824034 4.961758 4.702980 14.149094 3.846348 20 C 6.767488 4.573751 4.959385 13.448196 3.829148 21 C 6.072391 2.197269 1.320270 12.451566 3.520098 22 C 2.308807 6.449271 7.896604 7.754569 4.738725 23 C 7.343764 5.146060 5.023720 14.388275 4.310675 24 C 2.447192 6.821715 8.732730 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040469 4.057646 26 C 3.733089 7.961551 9.779859 4.820118 6.771608 27 C 2.817654 6.710114 8.804718 4.821593 5.576578 28 C 4.863261 8.853763 10.760754 3.501610 7.872561 29 C 4.198953 7.743137 9.879580 3.502704 6.867384 30 C 5.053794 8.759790 10.810608 2.586403 7.918517 31 C 6.446535 9.909925 11.985989 1.159346 9.237306 32 H 3.318470 4.919017 5.906094 10.903081 2.133281 33 H 3.002752 2.713712 4.197053 9.435362 2.149534 34 H 3.964427 3.294983 3.911355 11.009302 2.193960 35 H 2.723055 5.313466 7.082253 9.197582 2.807672 36 H 4.011510 5.450433 6.766847 10.951526 2.749293 37 H 3.221727 6.383482 7.831529 10.053601 3.485251 38 H 3.781995 2.024129 4.125281 9.690075 1.926924 39 H 5.189270 3.556994 4.898070 11.383599 2.705870 40 H 7.565888 5.763474 5.182577 15.000249 4.704876 41 H 7.498181 5.183097 5.600944 13.838217 4.699006 42 H 6.375134 3.221530 2.147717 13.011095 3.913944 43 H 3.347980 7.278402 8.620446 7.726032 5.746745 44 H 7.231653 2.096506 2.143625 12.286185 4.891619 45 H 4.093627 8.313334 9.966678 5.620305 7.049289 46 H 2.434547 6.011661 8.165338 5.639197 4.812360 47 H 5.827069 9.776233 11.615207 3.481900 8.842575 48 H 4.825738 7.930017 10.131618 3.483991 7.206154 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389904 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431078 5.994750 5.372742 22 C 3.902273 4.468627 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917638 5.528276 6.988322 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635938 8.274190 6.575654 4.716038 27 C 5.187957 5.823420 7.003795 5.292697 4.105375 28 C 7.332082 7.776333 9.373389 7.633554 5.959289 29 C 6.545842 7.093217 8.268652 6.555641 5.487093 30 C 7.507946 7.980724 9.375635 7.629157 6.285986 31 C 8.879504 9.308845 10.672514 8.926966 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425016 2.681650 3.752025 3.734433 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754556 6.230478 5.511265 43 H 4.934082 5.325258 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009792 45 H 6.334674 6.778913 8.536807 6.902024 4.844267 46 H 4.531229 5.256027 6.165891 4.509341 3.695564 47 H 8.270655 8.661533 10.351792 8.615382 6.853899 48 H 7.004953 7.550311 8.521470 6.865172 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748865 1.388033 8.079563 2.420570 0.000000 21 C 3.406294 4.185164 6.825061 4.135123 4.807209 22 C 6.627504 7.217572 1.368473 7.980937 8.490260 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711505 1.466544 9.225500 9.080083 25 C 4.523831 4.143242 7.337628 5.119454 4.774762 26 C 9.087282 9.062020 2.503305 10.448243 10.429219 27 C 8.077982 7.488741 2.473292 9.367047 8.854533 28 C 10.277133 10.048690 3.768772 11.628329 11.426183 29 C 9.392894 8.650045 3.749521 10.663363 10.002915 30 C 10.419166 9.869255 4.258906 11.731106 11.237905 31 C 11.761241 11.082808 5.685943 13.057178 12.439403 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117273 4.454050 3.617671 5.440106 5.704798 34 H 2.947995 4.202087 4.637298 4.235028 5.204269 35 H 4.566878 3.786216 4.039142 5.583885 4.947046 36 H 3.394652 2.931277 5.316831 4.169762 3.784817 37 H 4.568014 4.564955 4.303041 5.521093 5.514577 38 H 3.952273 2.851351 4.887857 4.999288 4.159764 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345649 4.694971 7.053574 4.010630 5.209783 43 H 7.539528 8.249241 2.209788 8.884446 9.510191 44 H 5.392086 4.657555 8.076707 5.859169 5.171171 45 H 9.207927 9.452226 2.733506 10.575143 10.796889 46 H 7.318923 6.535600 2.657480 8.560198 7.886822 47 H 11.204516 11.073749 4.641905 12.566117 12.451274 48 H 9.732030 8.733665 4.614226 10.944489 10.048942 21 22 23 24 25 21 C 0.000000 22 C 6.787785 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878581 2.532867 9.734274 0.000000 25 C 2.085930 7.652778 5.207254 8.105107 0.000000 26 C 8.906077 3.021466 11.032093 1.398743 9.206095 27 C 8.104362 3.763966 9.682220 1.398494 7.991888 28 C 9.983157 4.400943 12.126405 2.417226 10.079488 29 C 9.272596 4.943520 10.907277 2.417658 8.979577 30 C 10.153713 5.204282 12.074607 2.792577 9.980236 31 C 11.406188 6.607972 13.338696 4.219634 11.089604 32 H 4.768567 4.223064 4.824136 5.677384 5.909249 33 H 3.240420 3.776888 6.089427 4.642018 3.879259 34 H 2.643291 4.396712 5.189316 5.919741 4.126104 35 H 6.313293 4.840968 5.711880 4.818376 6.491326 36 H 5.974599 5.788527 4.304078 6.340353 6.423945 37 H 6.864765 4.694049 5.912771 5.331811 7.509856 38 H 3.744703 5.587414 5.047728 5.585463 3.223569 39 H 4.672184 7.181955 3.363874 7.314766 4.223449 40 H 4.584977 8.497379 2.156068 9.953545 5.815332 41 H 5.640009 9.352903 2.136454 9.738872 5.285546 42 H 1.077141 6.814443 4.892899 8.220884 3.142381 43 H 7.503669 1.076251 9.764927 2.938961 8.436311 44 H 3.126614 8.501063 5.733564 8.715822 1.076988 45 H 9.008660 2.724179 11.278833 2.156086 9.527921 46 H 7.515209 4.023430 8.777864 2.138730 7.299195 47 H 10.822151 5.060445 13.114500 3.397066 10.976585 48 H 9.635624 5.881500 11.055415 3.397677 9.127178 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114937 8.060054 7.489070 8.365823 33 H 5.695726 4.976473 6.799541 6.207595 7.024777 34 H 6.917461 6.425244 8.151053 7.736703 8.517259 35 H 6.166092 4.570980 7.090857 5.751034 6.917355 36 H 7.647254 6.265175 8.686711 7.492936 8.623359 37 H 6.512464 5.468179 7.586721 6.707495 7.675705 38 H 6.887049 5.273182 7.747552 6.349465 7.517196 39 H 8.693805 6.914006 9.572508 7.983095 9.260648 40 H 11.119436 10.200982 12.348088 11.524664 12.538537 41 H 11.113135 9.380813 12.035430 10.449413 11.737686 42 H 9.182999 8.602489 10.339688 9.826344 10.637058 43 H 2.913325 4.307047 4.246300 5.305726 5.284606 44 H 9.819679 8.462140 10.591216 9.341056 10.375164 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341731 3.322685 0.000000 34 H 9.886201 2.565253 1.773228 0.000000 35 H 8.152839 3.051509 4.234168 4.681991 0.000000 36 H 9.892017 2.505138 4.715655 4.516772 1.771068 37 H 8.973440 2.479927 4.891428 4.823015 1.768440 38 H 8.687990 4.021712 2.538029 3.479886 3.448042 39 H 10.405961 4.269854 4.487347 4.652021 3.446326 40 H 13.891121 4.515130 6.118418 4.702040 6.468381 41 H 12.874678 5.757675 6.553066 6.206234 5.492557 42 H 11.935947 4.685963 3.633569 2.541751 6.704947 43 H 6.618127 5.157120 4.593353 5.157136 5.899024 44 H 11.396504 6.843619 4.766000 5.174036 7.100783 45 H 4.570972 6.836606 5.865870 6.895601 6.650199 46 H 4.586522 5.539877 4.524830 5.958677 3.686558 47 H 2.666467 8.938909 7.668198 8.969840 8.116797 48 H 2.667199 8.010820 6.718740 8.293262 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046408 4.599159 2.390655 0.000000 40 H 4.994814 6.192370 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715914 2.495081 4.285202 42 H 6.209644 6.989637 4.556367 5.338332 4.225034 43 H 6.830799 5.667518 6.562441 8.233634 9.334850 44 H 7.100686 8.264437 3.741261 4.581383 6.583569 45 H 7.981672 6.759159 7.385372 9.195627 11.159108 46 H 5.409171 4.819047 4.404657 5.906509 9.444256 47 H 9.681132 8.514733 8.760354 10.623431 13.249255 48 H 7.714051 7.088340 6.465674 7.962730 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460998 0.000000 44 H 5.482556 4.154861 9.288153 0.000000 45 H 11.553782 9.165615 2.252289 10.219017 0.000000 46 H 8.366582 8.073548 4.772862 7.741988 4.281010 47 H 13.082170 11.133691 4.696174 11.496076 2.449883 48 H 10.389573 10.275591 6.323405 9.379083 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950868381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552627806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2242 2121. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 755. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000611 -0.000003390 -0.000002219 2 9 0.000000348 -0.000003661 -0.000001096 3 9 0.000000166 -0.000000299 -0.000000923 4 8 -0.000000218 0.000001470 0.000000644 5 7 -0.000000698 -0.000001889 0.000003006 6 7 0.000000132 0.000000167 -0.000001363 7 7 -0.000001064 -0.000000333 0.000004191 8 7 -0.000001304 -0.000002368 0.000005172 9 7 -0.000000345 0.000005449 0.000000866 10 6 -0.000000028 -0.000000392 -0.000000009 11 6 0.000000542 -0.000000663 -0.000001921 12 6 -0.000000262 -0.000001923 0.000001355 13 6 -0.000000001 -0.000000377 -0.000000294 14 6 0.000000787 0.000001047 -0.000003283 15 6 0.000000419 -0.000001096 -0.000001834 16 6 0.000000345 -0.000001962 -0.000000830 17 6 0.000000042 0.000001328 0.000000093 18 6 0.000000411 -0.000000570 -0.000001288 19 6 0.000000349 -0.000002022 -0.000000938 20 6 0.000000034 0.000001395 -0.000000267 21 6 -0.000000643 -0.000003257 0.000003650 22 6 0.000000462 -0.000002550 -0.000001542 23 6 0.000000184 -0.000000313 -0.000000669 24 6 0.000000201 0.000000687 -0.000000851 25 6 -0.000001204 -0.000000644 0.000005232 26 6 0.000000303 0.000000037 -0.000000824 27 6 0.000000049 0.000002625 -0.000000449 28 6 0.000000090 0.000001280 -0.000000541 29 6 -0.000000004 0.000003829 0.000000140 30 6 -0.000000046 0.000003167 0.000000039 31 6 -0.000000501 0.000004345 0.000000623 32 1 0.000000733 -0.000001944 -0.000002616 33 1 -0.000000417 -0.000001707 0.000001722 34 1 -0.000000068 -0.000003357 0.000000693 35 1 0.000000597 0.000002298 -0.000002741 36 1 0.000000828 0.000001342 -0.000003444 37 1 0.000001130 0.000000753 -0.000004698 38 1 -0.000000507 0.000001468 0.000001906 39 1 -0.000000173 0.000002636 0.000000336 40 1 0.000000425 -0.000003338 -0.000001344 41 1 -0.000000090 0.000002698 -0.000000054 42 1 -0.000000630 -0.000004550 0.000003077 43 1 0.000000551 -0.000003462 -0.000001584 44 1 -0.000001600 0.000000380 0.000006375 45 1 0.000000328 -0.000001461 -0.000001178 46 1 -0.000000019 0.000003110 -0.000000359 47 1 0.000000039 0.000000707 -0.000000418 48 1 -0.000000288 0.000005306 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000039 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= 1.64D-11 DEPred=-1.34D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 8.60D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00222 0.00299 0.00328 0.00606 Eigenvalues --- 0.00747 0.01009 0.01391 0.01549 0.01603 Eigenvalues --- 0.01800 0.01882 0.01966 0.02122 0.02136 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02238 Eigenvalues --- 0.02243 0.02247 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02325 0.02329 0.02357 0.02514 Eigenvalues --- 0.02529 0.02575 0.03155 0.03902 0.04117 Eigenvalues --- 0.04872 0.04960 0.05257 0.05631 0.05678 Eigenvalues --- 0.05777 0.06056 0.06232 0.06529 0.06767 Eigenvalues --- 0.07778 0.08341 0.08446 0.09335 0.12623 Eigenvalues --- 0.14878 0.15356 0.15655 0.15992 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16022 0.16035 Eigenvalues --- 0.16050 0.16085 0.16195 0.16866 0.17174 Eigenvalues --- 0.18481 0.19984 0.21159 0.21980 0.22312 Eigenvalues --- 0.22852 0.22968 0.23391 0.24102 0.24252 Eigenvalues --- 0.24543 0.24762 0.24959 0.24994 0.25085 Eigenvalues --- 0.25264 0.25850 0.26204 0.27403 0.27696 Eigenvalues --- 0.29215 0.29650 0.29776 0.31452 0.32580 Eigenvalues --- 0.32812 0.33236 0.33826 0.34902 0.34978 Eigenvalues --- 0.35046 0.35112 0.35441 0.35608 0.35892 Eigenvalues --- 0.35941 0.35978 0.36013 0.36058 0.36061 Eigenvalues --- 0.36160 0.36372 0.36498 0.36547 0.36706 Eigenvalues --- 0.37230 0.41849 0.42971 0.43325 0.43648 Eigenvalues --- 0.43924 0.44876 0.45815 0.46290 0.46845 Eigenvalues --- 0.47164 0.47472 0.47856 0.48235 0.48456 Eigenvalues --- 0.49059 0.49456 0.49829 0.50695 0.53015 Eigenvalues --- 0.53739 0.53928 0.56570 0.57145 0.61461 Eigenvalues --- 0.65787 0.66148 1.29046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.70021275D-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= 1.18662119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005039 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 -0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00000 -0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12926 -0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96713 0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00000 0.00000 -2.24148 D15 -0.17317 -0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00001 -0.00001 -0.91703 D31 1.23542 -0.00000 0.00000 -0.00001 -0.00001 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00001 -0.00001 -2.99780 D33 -2.97828 0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 -0.00000 0.00000 -0.00001 -0.00001 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26325 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00001 -0.00001 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 -0.00000 0.00000 -0.00002 -0.00002 1.84893 D64 -1.28493 -0.00000 0.00000 -0.00002 -0.00002 -1.28495 D65 -2.27319 -0.00000 0.00000 -0.00002 -0.00002 -2.27321 D66 0.87611 0.00000 0.00000 -0.00002 -0.00002 0.87610 D67 -0.18246 -0.00000 0.00000 -0.00002 -0.00002 -0.18248 D68 2.96684 0.00000 0.00000 -0.00002 -0.00002 2.96682 D69 0.00612 -0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13776 0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05216 -0.00000 0.00000 -0.00007 -0.00007 -3.05223 D90 0.08933 -0.00000 0.00000 -0.00007 -0.00007 0.08926 D91 0.09317 -0.00000 0.00000 -0.00007 -0.00007 0.09310 D92 -3.04852 -0.00000 0.00000 -0.00007 -0.00007 -3.04859 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.379049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575586 2.602846 2 9 0 -3.555524 -0.939212 1.736260 3 9 0 -6.925954 -0.954091 -1.501489 4 8 0 -0.782204 0.310145 -1.217502 5 7 0 -2.177673 1.986193 0.806242 6 7 0 1.561676 -1.046287 0.238709 7 7 0 -1.968582 2.726228 -0.303376 8 7 0 -3.789743 3.459416 0.799834 9 7 0 8.652816 0.785370 -1.743782 10 6 0 -1.501967 -0.187018 -0.117404 11 6 0 -0.865042 -1.549571 0.272170 12 6 0 -1.372003 0.812380 1.051574 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773321 -2.476907 -0.936300 15 6 0 0.490033 -1.368817 0.889341 16 6 0 -3.929121 -0.765154 0.447852 17 6 0 -3.408108 -0.224603 -1.795766 18 6 0 2.653998 -0.937598 1.067524 19 6 0 -5.261121 -0.958821 0.142345 20 6 0 -4.735911 -0.409040 -2.155709 21 6 0 -3.272580 2.426758 1.439580 22 6 0 2.394063 -1.187714 2.387597 23 6 0 -5.639506 -0.773207 -1.175266 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960313 3.596860 -0.258788 26 6 0 5.119907 -0.547950 1.251939 27 6 0 4.023278 -0.240697 -0.870666 28 6 0 6.329637 -0.198259 0.684508 29 6 0 5.228546 0.109712 -1.449173 30 6 0 6.390552 0.133358 -0.673025 31 6 0 7.638646 0.493267 -1.263971 32 1 0 -1.521596 -1.989186 1.023951 33 1 0 -0.327898 1.109794 1.131730 34 1 0 -1.694881 0.379518 1.993349 35 1 0 -0.095315 -2.053735 -1.672948 36 1 0 -1.753101 -2.610041 -1.391966 37 1 0 -0.396272 -3.451817 -0.632672 38 1 0 -1.016352 1.248825 -1.307182 39 1 0 -2.679268 0.054725 -2.541710 40 1 0 -5.972493 -1.239957 0.903170 41 1 0 -5.070486 -0.274775 -3.173320 42 1 0 -3.641640 1.975381 2.345277 43 1 0 3.068413 -1.165616 3.226095 44 1 0 -3.080720 4.355183 -1.014006 45 1 0 5.090450 -0.809600 2.300156 46 1 0 3.118795 -0.260861 -1.459965 47 1 0 7.229057 -0.182722 1.282658 48 1 0 5.277286 0.366081 -2.497566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524670 4.239919 6.278902 0.000000 5 N 4.943225 3.364729 6.042936 2.975233 0.000000 6 N 2.557740 5.332904 8.664679 3.074774 4.847759 7 N 5.856290 4.484858 6.289337 2.842635 1.350046 8 N 7.009567 4.503296 5.883107 4.799254 2.183849 9 N 9.330414 12.811262 15.677452 9.461628 11.191250 10 C 3.789580 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123266 6.343116 2.384225 3.809181 12 C 3.546211 2.881776 6.362776 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823628 14 C 3.953801 4.153040 6.363435 2.801217 4.992787 15 C 1.744155 4.155522 7.802879 2.979310 4.287150 16 C 5.207232 1.352726 3.580033 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245429 9.918447 4.311113 5.653483 19 C 6.516565 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588560 21 C 5.786586 3.390844 5.781623 4.212138 1.339416 22 C 1.711089 5.990290 10.101598 5.032792 5.785770 23 C 7.458878 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617701 11.062507 5.106277 6.648256 25 C 6.974696 4.991036 6.162936 4.057806 2.083522 26 C 4.695919 8.697744 12.363215 6.455183 7.737906 27 C 4.961598 8.045013 10.990567 4.849370 6.798740 28 C 6.066681 9.968531 13.455875 7.379323 8.784132 29 C 6.276377 9.402506 12.201077 6.018552 7.966188 30 C 6.750103 10.289776 13.386494 7.195564 8.890203 31 C 8.173335 11.677450 14.638266 8.422969 10.142718 32 H 2.790244 2.397227 6.054449 3.295108 4.035031 33 H 3.243302 3.870589 7.397825 2.522840 2.072603 34 H 3.182726 2.295024 6.430904 3.338766 2.055169 35 H 4.383065 4.983764 6.920711 2.503433 5.177221 36 H 4.821984 3.978216 5.432548 3.082299 5.112509 37 H 3.909384 4.680374 7.044873 3.826660 5.900493 38 H 5.133768 4.527410 6.309833 0.971590 2.521694 39 H 6.389511 4.478478 4.487105 2.327577 3.897557 40 H 6.933895 2.574146 2.602535 5.817144 4.981777 41 H 8.296692 5.180788 2.588291 4.749392 5.414542 42 H 5.646892 2.978786 5.845180 4.862383 2.124133 43 H 2.443595 6.793188 11.058127 6.062234 6.581110 44 H 7.928733 5.984982 6.573572 4.656921 3.121043 45 H 4.426279 8.665313 12.604259 6.936557 7.929303 46 H 4.887392 7.431188 10.068728 3.950017 6.183650 47 H 6.765478 10.820592 14.446827 8.406784 9.665285 48 H 7.096328 9.881681 12.314792 6.193474 8.313623 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018113 2.251947 0.000000 9 N 7.587456 10.892924 12.978358 0.000000 10 C 3.201730 2.956233 4.401332 10.330066 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566773 2.419630 3.593833 10.407293 1.543436 13 C 4.633333 3.283988 4.146958 11.748515 1.526391 14 C 2.979855 5.376045 6.881344 10.007324 2.538722 15 C 1.294515 4.923084 6.452621 8.843353 2.525520 16 C 5.501967 4.074041 4.241498 12.865167 2.558287 17 C 5.432588 3.606504 4.522696 12.103249 2.540017 18 C 1.375469 6.055678 7.805587 6.845281 4.386282 19 C 6.824039 4.961761 4.702984 14.149110 3.846347 20 C 6.767491 4.573746 4.959377 13.448208 3.829148 21 C 6.072410 2.197268 1.320271 12.451627 3.520098 22 C 2.308807 6.449259 7.896598 7.754569 4.738721 23 C 7.343768 5.146059 5.023717 14.388288 4.310675 24 C 2.447194 6.821737 8.732757 5.378979 5.498710 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733092 7.961527 9.779838 4.820117 6.771602 27 C 2.817654 6.710205 8.804812 4.821593 5.576614 28 C 4.863264 8.853755 10.760750 3.501610 7.872561 29 C 4.198954 7.743233 9.879681 3.502704 6.867421 30 C 5.053796 8.759836 10.810660 2.586403 7.918536 31 C 6.446537 9.909979 11.986050 1.159346 9.237327 32 H 3.318468 4.919017 5.906097 10.903080 2.133281 33 H 3.002776 2.713712 4.197052 9.435414 2.149534 34 H 3.964448 3.294983 3.911355 11.009346 2.193959 35 H 2.723051 5.313464 7.082251 9.197572 2.807671 36 H 4.011506 5.450434 6.766846 10.951516 2.749294 37 H 3.221714 6.383481 7.831529 10.053571 3.485251 38 H 3.782003 2.024127 4.125279 9.690109 1.926925 39 H 5.189274 3.556985 4.898060 11.383613 2.705870 40 H 7.565892 5.763478 5.182584 15.000266 4.704875 41 H 7.498184 5.183089 5.600932 13.838227 4.699006 42 H 6.375155 3.221530 2.147717 13.011155 3.913944 43 H 3.347980 7.278388 8.620439 7.726033 5.746740 44 H 7.231667 2.096506 2.143625 12.286253 4.891619 45 H 4.093633 8.313266 9.966609 5.620304 7.049268 46 H 2.434545 6.011805 8.165480 5.639196 4.812418 47 H 5.827072 9.776198 11.615173 3.481900 8.842566 48 H 4.825737 7.930156 10.131762 3.483991 7.206203 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847733 4.481991 17 C 3.535404 3.650808 1.392152 3.571227 4.869756 18 C 3.659337 4.389916 5.858012 4.258086 2.213695 19 C 4.437494 4.369106 2.443041 4.858849 5.813938 20 C 4.709462 4.805664 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431077 5.994750 5.372746 22 C 3.902273 4.468623 6.135048 4.768923 2.429588 23 C 5.049091 5.067986 2.784303 5.161342 6.495275 24 C 4.917640 5.528299 6.988330 5.287370 3.573093 25 C 5.581920 3.463107 3.999902 6.490964 6.154757 26 C 6.146772 6.635928 8.274186 6.575667 4.716040 27 C 5.187958 5.823491 7.003823 5.292666 4.105375 28 C 7.332086 7.776336 9.373389 7.633562 5.959291 29 C 6.545843 7.093287 8.268680 6.555612 5.487094 30 C 7.507948 7.980763 9.375650 7.629146 6.285988 31 C 8.879506 9.308887 10.672531 8.926954 7.694595 32 H 1.090641 2.805693 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621312 34 H 2.715229 1.085616 2.893404 4.194196 3.008215 35 H 2.151777 4.155426 3.522552 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687442 3.996382 1.088487 2.727810 38 H 3.216872 2.425016 2.681651 3.752026 3.734429 39 H 3.712560 3.898034 2.124242 3.552342 4.882934 40 H 5.155587 5.039704 3.415712 5.651998 6.463825 41 H 5.584109 5.719302 3.413945 5.321586 6.972913 42 H 4.942929 2.859630 3.754556 6.230478 5.511272 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009792 45 H 6.334680 6.778870 8.536790 6.902056 4.844271 46 H 4.531228 5.256134 6.165934 4.509286 3.695565 47 H 8.270659 8.661516 10.351785 8.615400 6.853902 48 H 7.004953 7.550406 8.521509 6.865128 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614469 6.742101 0.000000 19 C 1.380241 2.780110 7.969035 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185157 6.825074 4.135125 4.807201 22 C 6.627505 7.217569 1.368473 7.980939 8.490258 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881469 7.711509 1.466544 9.225508 9.080087 25 C 4.523837 4.143236 7.337636 5.119459 4.774756 26 C 9.087279 9.062014 2.503306 10.448242 10.429214 27 C 8.078008 7.488763 2.473293 9.367069 8.854551 28 C 10.277135 10.048688 3.768772 11.628331 11.426181 29 C 9.392921 8.650069 3.749522 10.663387 10.002935 30 C 10.419181 9.869266 4.258907 11.731120 11.237915 31 C 11.761259 11.082821 5.685944 13.057193 12.439414 32 H 2.761580 3.824067 4.306196 3.977805 4.789460 33 H 4.117273 4.454048 3.617684 5.440105 5.704796 34 H 2.947993 4.202083 4.637316 4.235025 5.204265 35 H 4.566870 3.786212 4.039142 5.583876 4.947041 36 H 3.394643 2.931282 5.316830 4.169753 3.784820 37 H 4.568010 4.564959 4.303035 5.521090 5.514581 38 H 3.952275 2.851351 4.887857 4.999290 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345653 4.694965 7.053591 4.010632 5.209776 43 H 7.539528 8.249238 2.209788 8.884448 9.510189 44 H 5.392092 4.657550 8.076712 5.859175 5.171166 45 H 9.207914 9.452211 2.733508 10.575133 10.796877 46 H 7.318962 6.535637 2.657482 8.560231 7.886852 47 H 11.204511 11.073740 4.641905 12.566113 12.451267 48 H 9.732067 8.733699 4.614226 10.944521 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762303 8.797956 0.000000 24 C 7.878609 2.532867 9.734279 0.000000 25 C 2.085930 7.652767 5.207254 8.105130 0.000000 26 C 8.906061 3.021464 11.032091 1.398743 9.206069 27 C 8.104449 3.763969 9.682239 1.398495 7.991983 28 C 9.983157 4.400941 12.126406 2.417226 10.079479 29 C 9.272688 4.943522 10.907297 2.417659 8.979679 30 C 10.153762 5.204283 12.074618 2.792578 9.980286 31 C 11.406245 6.607973 13.338708 4.219634 11.089662 32 H 4.768569 4.223064 4.824142 5.677383 5.909251 33 H 3.240419 3.776879 6.089426 4.642046 3.879258 34 H 2.643291 4.396715 5.189312 5.919767 4.126104 35 H 6.313291 4.840973 5.711873 4.818373 6.491324 36 H 5.974597 5.788530 4.304075 6.340349 6.423945 37 H 6.864766 4.694055 5.912771 5.331796 7.509856 38 H 3.744702 5.587401 5.047729 5.585473 3.223567 39 H 4.672175 7.181950 3.363874 7.314769 4.223439 40 H 4.584982 8.497383 2.156068 9.953553 5.815340 41 H 5.639999 9.352901 2.136454 9.738875 5.285536 42 H 1.077141 6.814445 4.892895 8.220914 3.142381 43 H 7.503664 1.076251 9.764928 2.938962 8.436298 44 H 3.126614 8.501050 5.733565 8.715843 1.076988 45 H 9.008600 2.724173 11.278823 2.156087 9.527847 46 H 7.515340 4.023435 8.777892 2.138731 7.299342 47 H 10.822125 5.060442 13.114495 3.397067 10.976545 48 H 9.635752 5.881503 11.055442 3.397677 9.127327 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695713 4.976560 6.799543 6.207680 7.024822 34 H 6.917458 6.425309 8.151060 7.736769 8.517298 35 H 6.166108 4.570949 7.090868 5.751007 6.917347 36 H 7.647267 6.265150 8.686719 7.492912 8.623352 37 H 6.512482 5.468122 7.586729 6.707439 7.675681 38 H 6.887030 5.273244 7.747544 6.349527 7.517223 39 H 8.693797 6.914028 9.572505 7.983119 9.260658 40 H 11.119436 10.201003 12.348091 11.524687 12.538551 41 H 11.113130 9.380828 12.035427 10.449430 11.737693 42 H 9.182989 8.602573 10.339692 9.826432 10.637107 43 H 2.913320 4.307052 4.246297 5.305730 5.284608 44 H 9.819649 8.462237 10.591204 9.341161 10.375214 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341781 3.322682 0.000000 34 H 9.886243 2.565252 1.773228 0.000000 35 H 8.152830 3.051509 4.234174 4.681993 0.000000 36 H 9.892008 2.505137 4.715657 4.516770 1.771068 37 H 8.973412 2.479928 4.891430 4.823017 1.768440 38 H 8.688022 4.021712 2.538029 3.479886 3.448042 39 H 10.405973 4.269861 4.487346 4.652018 3.446326 40 H 13.891137 4.515133 6.118417 4.702037 6.468372 41 H 12.874686 5.757683 6.553063 6.206230 5.492553 42 H 11.936003 4.685966 3.633569 2.541752 6.704947 43 H 6.618129 5.157120 4.593341 5.157138 5.899030 44 H 11.396564 6.843621 4.766000 5.174036 7.100779 45 H 4.570971 6.836613 5.865815 6.895567 6.650232 46 H 4.586521 5.539872 4.524961 5.958771 3.686498 47 H 2.666467 8.938913 7.668177 8.969831 8.116817 48 H 2.667200 8.010815 6.718853 8.293348 5.949819 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046420 4.599166 2.390653 0.000000 40 H 4.994802 6.192365 5.970178 4.938495 0.000000 41 H 4.430771 6.196513 4.715913 2.495081 4.285203 42 H 6.209642 6.989640 4.556366 5.338325 4.225038 43 H 6.830802 5.667525 6.562426 8.233629 9.334853 44 H 7.100688 8.264437 3.741260 4.581373 6.583578 45 H 7.981701 6.759209 7.385326 9.195610 11.159099 46 H 5.409126 4.818953 4.404763 5.906547 9.444287 47 H 9.681149 8.514758 8.760329 10.623421 13.249252 48 H 7.714013 7.088260 6.465766 7.962766 11.861783 41 42 43 44 45 41 H 0.000000 42 H 6.128598 0.000000 43 H 10.391718 7.460999 0.000000 44 H 5.482547 4.154861 9.288138 0.000000 45 H 11.553771 9.165563 2.252276 10.218937 0.000000 46 H 8.366607 8.073668 4.772870 7.742140 4.281011 47 H 13.082163 11.133670 4.696168 11.496032 2.449882 48 H 10.389598 10.275710 6.323411 9.379241 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942071691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543831166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000558 -0.000003443 -0.000002125 2 9 0.000000356 -0.000003680 -0.000001049 3 9 0.000000254 -0.000000294 -0.000000890 4 8 -0.000000153 0.000001420 0.000000589 5 7 -0.000000540 -0.000001988 0.000002897 6 7 0.000000334 0.000000208 -0.000001381 7 7 -0.000000947 -0.000000266 0.000004250 8 7 -0.000001085 -0.000002207 0.000005059 9 7 -0.000000330 0.000005433 0.000000860 10 6 0.000000028 -0.000000342 -0.000000063 11 6 0.000000558 -0.000000668 -0.000001958 12 6 -0.000000328 -0.000001803 0.000001362 13 6 0.000000045 -0.000000365 -0.000000238 14 6 0.000000771 0.000000998 -0.000003279 15 6 0.000000498 -0.000001088 -0.000001770 16 6 0.000000190 -0.000001993 -0.000000806 17 6 -0.000000009 0.000001303 -0.000000007 18 6 0.000000332 -0.000000622 -0.000001325 19 6 0.000000406 -0.000002003 -0.000000955 20 6 -0.000000009 0.000001372 -0.000000231 21 6 -0.000000787 -0.000003168 0.000003655 22 6 0.000000525 -0.000002462 -0.000001646 23 6 0.000000144 -0.000000310 -0.000000715 24 6 0.000000170 0.000000693 -0.000000824 25 6 -0.000001557 -0.000000756 0.000005326 26 6 0.000000198 -0.000000007 -0.000000857 27 6 -0.000000021 0.000002633 -0.000000355 28 6 0.000000088 0.000001225 -0.000000434 29 6 -0.000000170 0.000003849 0.000000096 30 6 -0.000000038 0.000003131 0.000000113 31 6 -0.000000336 0.000004434 0.000000540 32 1 0.000000654 -0.000001948 -0.000002583 33 1 -0.000000402 -0.000001719 0.000001709 34 1 -0.000000037 -0.000003390 0.000000712 35 1 0.000000615 0.000002330 -0.000002742 36 1 0.000000810 0.000001349 -0.000003445 37 1 0.000001128 0.000000748 -0.000004687 38 1 -0.000000532 0.000001478 0.000001927 39 1 -0.000000156 0.000002643 0.000000333 40 1 0.000000422 -0.000003330 -0.000001359 41 1 -0.000000080 0.000002692 -0.000000041 42 1 -0.000000648 -0.000004607 0.000003113 43 1 0.000000523 -0.000003459 -0.000001627 44 1 -0.000001562 0.000000323 0.000006406 45 1 0.000000321 -0.000001502 -0.000001201 46 1 -0.000000005 0.000003130 -0.000000341 47 1 0.000000069 0.000000688 -0.000000438 48 1 -0.000000265 0.000005336 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 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 DE= 1.73D-11 DEPred=-1.38D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00253 0.00296 0.00351 0.00615 Eigenvalues --- 0.00742 0.01009 0.01382 0.01553 0.01603 Eigenvalues --- 0.01797 0.01883 0.01967 0.02122 0.02137 Eigenvalues --- 0.02180 0.02189 0.02204 0.02226 0.02238 Eigenvalues --- 0.02243 0.02246 0.02257 0.02287 0.02309 Eigenvalues --- 0.02315 0.02327 0.02330 0.02355 0.02511 Eigenvalues --- 0.02528 0.02575 0.03151 0.03900 0.04109 Eigenvalues --- 0.04878 0.04968 0.05253 0.05633 0.05677 Eigenvalues --- 0.05777 0.06050 0.06213 0.06460 0.06632 Eigenvalues --- 0.07785 0.08370 0.08503 0.09322 0.12598 Eigenvalues --- 0.14869 0.15357 0.15643 0.15991 0.15998 Eigenvalues --- 0.16001 0.16006 0.16014 0.16022 0.16039 Eigenvalues --- 0.16058 0.16087 0.16197 0.16847 0.17176 Eigenvalues --- 0.18488 0.19881 0.21172 0.21988 0.22303 Eigenvalues --- 0.22856 0.22945 0.23370 0.24111 0.24240 Eigenvalues --- 0.24538 0.24766 0.24955 0.24996 0.25083 Eigenvalues --- 0.25311 0.25858 0.26217 0.27379 0.27639 Eigenvalues --- 0.29159 0.29646 0.29754 0.31235 0.32583 Eigenvalues --- 0.32747 0.33204 0.33799 0.34909 0.34979 Eigenvalues --- 0.35045 0.35113 0.35445 0.35631 0.35888 Eigenvalues --- 0.35941 0.35984 0.36013 0.36055 0.36063 Eigenvalues --- 0.36158 0.36382 0.36495 0.36550 0.36701 Eigenvalues --- 0.37218 0.41859 0.42965 0.43383 0.43641 Eigenvalues --- 0.43947 0.44879 0.45775 0.46261 0.46745 Eigenvalues --- 0.47182 0.47508 0.47798 0.48233 0.48468 Eigenvalues --- 0.49045 0.49389 0.49861 0.50715 0.52995 Eigenvalues --- 0.53754 0.53970 0.56487 0.57170 0.61274 Eigenvalues --- 0.65835 0.66134 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.37574220D-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= 1.36073723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005456 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 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2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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=-2.001506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575620 2.602852 2 9 0 -3.555519 -0.939174 1.736273 3 9 0 -6.925960 -0.954085 -1.501464 4 8 0 -0.782201 0.310112 -1.217518 5 7 0 -2.177646 1.986198 0.806213 6 7 0 1.561669 -1.046295 0.238718 7 7 0 -1.968551 2.726220 -0.303414 8 7 0 -3.789707 3.459430 0.799791 9 7 0 8.652787 0.785445 -1.743769 10 6 0 -1.501963 -0.187031 -0.117410 11 6 0 -0.865048 -1.549584 0.272180 12 6 0 -1.371984 0.812381 1.051554 13 6 0 -2.968243 -0.396571 -0.486170 14 6 0 -0.773334 -2.476935 -0.936280 15 6 0 0.490027 -1.368833 0.889349 16 6 0 -3.929120 -0.765136 0.447863 17 6 0 -3.408109 -0.224630 -1.795766 18 6 0 2.653993 -0.937613 1.067531 19 6 0 -5.261122 -0.958798 0.142365 20 6 0 -4.735915 -0.409062 -2.155701 21 6 0 -3.272550 2.426775 1.439546 22 6 0 2.394061 -1.187743 2.387602 23 6 0 -5.639509 -0.773204 -1.175249 24 6 0 3.949904 -0.572972 0.485807 25 6 0 -2.960279 3.596857 -0.258836 26 6 0 5.119913 -0.548032 1.251925 27 6 0 4.023248 -0.240601 -0.870636 28 6 0 6.329639 -0.198321 0.684495 29 6 0 5.228511 0.109828 -1.449140 30 6 0 6.390532 0.133395 -0.673014 31 6 0 7.638621 0.493325 -1.263959 32 1 0 -1.521606 -1.989186 1.023965 33 1 0 -0.327876 1.109788 1.131698 34 1 0 -1.694858 0.379534 1.993338 35 1 0 -0.095326 -2.053774 -1.672933 36 1 0 -1.753115 -2.610067 -1.391944 37 1 0 -0.396291 -3.451843 -0.632642 38 1 0 -1.016339 1.248793 -1.307208 39 1 0 -2.679269 0.054679 -2.541717 40 1 0 -5.972494 -1.239914 0.903197 41 1 0 -5.070492 -0.274814 -3.173314 42 1 0 -3.641612 1.975409 2.345248 43 1 0 3.068412 -1.165645 3.226100 44 1 0 -3.080683 4.355172 -1.014061 45 1 0 5.090472 -0.809766 2.300122 46 1 0 3.118752 -0.260705 -1.459918 47 1 0 7.229071 -0.182848 1.282628 48 1 0 5.277235 0.366274 -2.497516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524687 4.239917 6.278901 0.000000 5 N 4.943249 3.364721 6.042940 2.975234 0.000000 6 N 2.557740 5.332895 8.664675 3.074767 4.847736 7 N 5.856316 4.484853 6.289346 2.842638 1.350046 8 N 7.009590 4.503283 5.883108 4.799253 2.183849 9 N 9.330413 12.811235 15.677437 9.461599 11.191179 10 C 3.789592 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343113 2.384226 3.809181 12 C 3.546234 2.881772 6.362779 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153047 6.363436 2.801215 4.992787 15 C 1.744155 4.155519 7.802876 2.979314 4.287147 16 C 5.207235 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245419 9.918442 4.311112 5.653467 19 C 6.516565 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588567 21 C 5.786608 3.390830 5.781622 4.212136 1.339416 22 C 1.711089 5.990285 10.101595 5.032802 5.785775 23 C 7.458877 3.584344 1.339436 4.976827 4.850257 24 C 3.972556 7.617686 11.062500 5.106267 6.648223 25 C 6.974721 4.991027 6.162939 4.057806 2.083522 26 C 4.695921 8.697741 12.363215 6.455192 7.737916 27 C 4.961596 8.044979 10.990548 4.849324 6.798642 28 C 6.066682 9.968523 13.455872 7.379324 8.784124 29 C 6.276374 9.402470 12.201057 6.018506 7.966086 30 C 6.750103 10.289752 13.386482 7.195541 8.890144 31 C 8.173335 11.677424 14.638253 8.422943 10.142651 32 H 2.790241 2.397230 6.054443 3.295108 4.035032 33 H 3.243334 3.870587 7.397826 2.522837 2.072603 34 H 3.182742 2.295023 6.430910 3.338766 2.055169 35 H 4.383058 4.983769 6.920714 2.503430 5.177219 36 H 4.821976 3.978227 5.432550 3.082296 5.112511 37 H 3.909365 4.680383 7.044873 3.826659 5.900493 38 H 5.133788 4.527407 6.309836 0.971590 2.521695 39 H 6.389517 4.478477 4.487106 2.327577 3.897566 40 H 6.933894 2.574146 2.602536 5.817143 4.981775 41 H 8.296694 5.180788 2.588291 4.749392 5.414551 42 H 5.646911 2.978768 5.845175 4.862381 2.124133 43 H 2.443596 6.793183 11.058124 6.062245 6.581117 44 H 7.928759 5.984973 6.573578 4.656922 3.121043 45 H 4.426281 8.665323 12.604266 6.936584 7.929357 46 H 4.887387 7.431141 10.068701 3.949939 6.183506 47 H 6.765480 10.820592 14.446829 8.406796 9.665301 48 H 7.096325 9.881635 12.314765 6.193408 8.313484 6 7 8 9 10 6 N 0.000000 7 N 5.195020 0.000000 8 N 7.018090 2.251947 0.000000 9 N 7.587455 10.892844 12.978272 0.000000 10 C 3.201719 2.956236 4.401330 10.330038 0.000000 11 C 2.478584 4.453260 5.824279 10.005278 1.553703 12 C 3.566750 2.419630 3.593833 10.407237 1.543436 13 C 4.633326 3.283993 4.146956 11.748491 1.526391 14 C 2.979864 5.376047 6.881342 10.007343 2.538722 15 C 1.294515 4.923084 6.452618 8.843351 2.525519 16 C 5.501959 4.074041 4.241491 12.865143 2.558286 17 C 5.432582 3.606516 4.522701 12.103229 2.540016 18 C 1.375468 6.055665 7.805571 6.845280 4.386277 19 C 6.824033 4.961764 4.702979 14.149090 3.846347 20 C 6.767486 4.573758 4.959382 13.448192 3.829148 21 C 6.072387 2.197268 1.320271 12.451551 3.520095 22 C 2.308807 6.449268 7.896604 7.754569 4.738725 23 C 7.343763 5.146067 5.023718 14.388270 4.310674 24 C 2.447192 6.821704 8.732722 5.378979 5.498697 25 C 6.500341 1.320424 1.351861 12.040447 4.057646 26 C 3.733089 7.961541 9.779852 4.820118 6.771605 27 C 2.817655 6.710099 8.804705 4.821593 5.576573 28 C 4.863261 8.853749 10.760744 3.501611 7.872558 29 C 4.198954 7.743119 9.879564 3.502703 6.867380 30 C 5.053795 8.759773 10.810594 2.586403 7.918513 31 C 6.446535 9.909906 11.985973 1.159346 9.237302 32 H 3.318469 4.919019 5.906094 10.903081 2.133281 33 H 3.002747 2.713709 4.197054 9.435348 2.149533 34 H 3.964423 3.294983 3.911356 11.009291 2.193960 35 H 2.723060 5.313464 7.082248 9.197590 2.807670 36 H 4.011513 5.450438 6.766846 10.951533 2.749295 37 H 3.221728 6.383483 7.831528 10.053607 3.485251 38 H 3.781990 2.024130 4.125279 9.690060 1.926925 39 H 5.189269 3.557000 4.898068 11.383594 2.705870 40 H 7.565886 5.763479 5.182575 15.000244 4.704875 41 H 7.498180 5.183104 5.600941 13.838213 4.699006 42 H 6.375131 3.221530 2.147717 13.011084 3.913940 43 H 3.347980 7.278399 8.620447 7.726033 5.746745 44 H 7.231648 2.096506 2.143625 12.286160 4.891620 45 H 4.093627 8.313327 9.966675 5.620306 7.049288 46 H 2.434547 6.011645 8.165323 5.639197 4.812355 47 H 5.827069 9.776219 11.615197 3.481901 8.842572 48 H 4.825738 7.929997 10.131598 3.483990 7.206148 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167768 3.064628 1.389799 3.847738 4.481989 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389900 5.858007 4.258091 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709459 4.805667 2.431492 4.633048 6.124048 21 C 4.792727 2.523679 3.431074 5.994747 5.372741 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049088 5.067988 2.784303 5.161343 6.495272 24 C 4.917638 5.528269 6.988320 5.287379 3.573092 25 C 5.581919 3.463106 3.999902 6.490963 6.154756 26 C 6.146769 6.635933 8.274188 6.575657 4.716038 27 C 5.187957 5.823411 7.003791 5.292702 4.105375 28 C 7.332083 7.776326 9.373386 7.633558 5.959289 29 C 6.545842 7.093207 8.268647 6.555647 5.487094 30 C 7.507946 7.980715 9.375631 7.629162 6.285986 31 C 8.879504 9.308835 10.672509 8.926971 7.694593 32 H 1.090641 2.805695 2.628629 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164078 2.621309 34 H 2.715229 1.085616 2.893408 4.194196 3.008207 35 H 2.151777 4.155422 3.522553 1.086930 2.716077 36 H 2.163931 4.222452 2.682634 1.088727 3.431713 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425015 2.681652 3.752025 3.734431 39 H 3.712556 3.898038 2.124242 3.552335 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463822 41 H 5.584105 5.719306 3.413944 5.321581 6.972911 42 H 4.942923 2.859631 3.754550 6.230474 5.511265 43 H 4.934082 5.325257 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782298 7.211629 7.009792 45 H 6.334674 6.778910 8.536805 6.902026 4.844267 46 H 4.531229 5.256017 6.165886 4.509346 3.695565 47 H 8.270655 8.661526 10.351789 8.615386 6.853899 48 H 7.004953 7.550299 8.521464 6.865179 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742098 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406290 4.185160 6.825058 4.135118 4.807204 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881458 7.711502 1.466544 9.225498 9.080081 25 C 4.523832 4.143243 7.337623 5.119456 4.774764 26 C 9.087279 9.062018 2.503305 10.448241 10.429217 27 C 8.077978 7.488737 2.473292 9.367043 8.854530 28 C 10.277130 10.048687 3.768772 11.628326 11.426180 29 C 9.392890 8.650041 3.749521 10.663360 10.002912 30 C 10.419162 9.869251 4.258906 11.731103 11.237902 31 C 11.761237 11.082803 5.685943 13.057174 12.439399 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117272 4.454049 3.617666 5.440106 5.704797 34 H 2.947997 4.202089 4.637295 4.235029 5.204271 35 H 4.566874 3.786210 4.039147 5.583881 4.947040 36 H 3.394652 2.931278 5.316833 4.169761 3.784817 37 H 4.568016 4.564955 4.303041 5.521095 5.514577 38 H 3.952275 2.851355 4.887852 4.999290 4.159768 39 H 3.342426 1.079659 6.515749 3.859715 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345642 4.694964 7.053573 4.010621 5.209774 43 H 7.539526 8.249241 2.209788 8.884444 9.510190 44 H 5.392088 4.657558 8.076701 5.859173 5.171176 45 H 9.207925 9.452225 2.733506 10.575142 10.796888 46 H 7.318919 6.535596 2.657480 8.560195 7.886819 47 H 11.204513 11.073746 4.641905 12.566114 12.451271 48 H 9.732025 8.733660 4.614225 10.944485 10.048938 21 22 23 24 25 21 C 0.000000 22 C 6.787785 0.000000 23 C 4.762301 8.797954 0.000000 24 C 7.878575 2.532867 9.734271 0.000000 25 C 2.085930 7.652776 5.207257 8.105096 0.000000 26 C 8.906072 3.021467 11.032091 1.398743 9.206085 27 C 8.104351 3.763966 9.682217 1.398494 7.991873 28 C 9.983149 4.400943 12.126403 2.417226 10.079475 29 C 9.272582 4.943520 10.907274 2.417658 8.979558 30 C 10.153702 5.204282 12.074604 2.792577 9.980219 31 C 11.406175 6.607972 13.338693 4.219634 11.089584 32 H 4.768566 4.223063 4.824135 5.677384 5.909250 33 H 3.240422 3.776888 6.089427 4.642009 3.879258 34 H 2.643292 4.396710 5.189318 5.919734 4.126105 35 H 6.313287 4.840971 5.711875 4.818383 6.491322 36 H 5.974596 5.788527 4.304077 6.340357 6.423946 37 H 6.864764 4.694048 5.912772 5.331813 7.509856 38 H 3.744701 5.587411 5.047731 5.585454 3.223568 39 H 4.672181 7.181955 3.363874 7.314764 4.223451 40 H 4.584973 8.497377 2.156069 9.953542 5.815334 41 H 5.640004 9.352902 2.136454 9.738871 5.285548 42 H 1.077141 6.814446 4.892889 8.220880 3.142381 43 H 7.503670 1.076251 9.764926 2.938961 8.436310 44 H 3.126614 8.501061 5.733569 8.715810 1.076988 45 H 9.008658 2.724179 11.278831 2.156086 9.527915 46 H 7.515197 4.023430 8.777860 2.138730 7.299178 47 H 10.822144 5.060445 13.114497 3.397066 10.976572 48 H 9.635608 5.881499 11.055411 3.397676 9.127157 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695720 4.976461 6.799532 6.207582 7.024765 34 H 6.917455 6.425235 8.151045 7.736694 8.517250 35 H 6.166098 4.570988 7.090863 5.751043 6.917362 36 H 7.647257 6.265182 8.686716 7.492943 8.623366 37 H 6.512466 5.468184 7.586724 6.707500 7.675710 38 H 6.887041 5.273171 7.747542 6.349452 7.517184 39 H 8.693803 6.914002 9.572506 7.983091 9.260644 40 H 11.119433 10.200978 12.348085 11.524660 12.538534 41 H 11.113134 9.380810 12.035428 10.449411 11.737684 42 H 9.182997 8.602481 10.339683 9.826334 10.637050 43 H 2.913326 4.307047 4.246300 5.305726 5.284607 44 H 9.819668 8.462123 10.591201 9.341035 10.375145 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341719 3.322685 0.000000 34 H 9.886191 2.565255 1.773228 0.000000 35 H 8.152847 3.051508 4.234166 4.681990 0.000000 36 H 9.892024 2.505137 4.715655 4.516774 1.771068 37 H 8.973445 2.479929 4.891427 4.823018 1.768440 38 H 8.687977 4.021713 2.538024 3.479886 3.448039 39 H 10.405957 4.269854 4.487346 4.652023 3.446320 40 H 13.891117 4.515130 6.118417 4.702041 6.468378 41 H 12.874675 5.757675 6.553065 6.206236 5.492552 42 H 11.935937 4.685961 3.633573 2.541753 6.704941 43 H 6.618128 5.157119 4.593353 5.157134 5.899028 44 H 11.396482 6.843621 4.765999 5.174036 7.100779 45 H 4.570972 6.836606 5.865866 6.895597 6.650205 46 H 4.586522 5.539877 4.524817 5.958668 3.686566 47 H 2.666466 8.938910 7.668189 8.969833 8.116803 48 H 2.667199 8.010821 6.718725 8.293252 5.949872 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789100 0.000000 39 H 3.046409 4.599158 2.390660 0.000000 40 H 4.994812 6.192372 5.970178 4.938495 0.000000 41 H 4.430765 6.196506 4.715918 2.495081 4.285203 42 H 6.209639 6.989635 4.556365 5.338326 4.225024 43 H 6.830799 5.667517 6.562438 8.233634 9.334847 44 H 7.100689 8.264437 3.741262 4.581387 6.583573 45 H 7.981674 6.759159 7.385366 9.195626 11.159105 46 H 5.409178 4.819053 4.404644 5.906505 9.444253 47 H 9.681136 8.514736 8.760345 10.623428 13.249252 48 H 7.714059 7.088347 6.465659 7.962725 11.861748 41 42 43 44 45 41 H 0.000000 42 H 6.128599 0.000000 43 H 10.391720 7.461002 0.000000 44 H 5.482561 4.154860 9.288151 0.000000 45 H 11.553781 9.165616 2.252290 10.219009 0.000000 46 H 8.366579 8.073538 4.772862 7.741970 4.281010 47 H 13.082168 11.133687 4.696174 11.496062 2.449883 48 H 10.389569 10.275578 6.323405 9.379058 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954572593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2556331975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000605 -0.000003277 -0.000002039 2 9 0.000000340 -0.000003671 -0.000001069 3 9 0.000000372 -0.000000272 -0.000000828 4 8 -0.000000199 0.000001395 0.000000672 5 7 -0.000000674 -0.000001863 0.000002978 6 7 0.000000268 0.000000279 -0.000001490 7 7 -0.000001084 -0.000000552 0.000003833 8 7 -0.000001427 -0.000002781 0.000005134 9 7 -0.000000270 0.000005409 0.000000860 10 6 0.000000171 -0.000000169 -0.000000173 11 6 0.000000471 -0.000000698 -0.000001897 12 6 -0.000000287 -0.000001836 0.000001405 13 6 0.000000021 -0.000000327 -0.000000235 14 6 0.000000805 0.000000951 -0.000003421 15 6 0.000000500 -0.000001152 -0.000001824 16 6 0.000000103 -0.000002063 -0.000000693 17 6 -0.000000066 0.000001339 -0.000000085 18 6 0.000000192 -0.000000602 -0.000001282 19 6 0.000000569 -0.000001996 -0.000000811 20 6 0.000000049 0.000001386 -0.000000230 21 6 -0.000000806 -0.000003079 0.000003952 22 6 0.000000510 -0.000002616 -0.000001532 23 6 -0.000000081 -0.000000325 -0.000000928 24 6 0.000000307 0.000000721 -0.000000726 25 6 -0.000000997 -0.000000307 0.000005468 26 6 0.000000268 0.000000005 -0.000000700 27 6 0.000000080 0.000002660 -0.000000662 28 6 0.000000094 0.000001232 -0.000000306 29 6 -0.000000162 0.000003803 0.000000046 30 6 -0.000000023 0.000003174 -0.000000071 31 6 -0.000000588 0.000004412 0.000000602 32 1 0.000000696 -0.000001947 -0.000002599 33 1 -0.000000385 -0.000001686 0.000001786 34 1 -0.000000071 -0.000003440 0.000000664 35 1 0.000000615 0.000002287 -0.000002741 36 1 0.000000870 0.000001361 -0.000003406 37 1 0.000001113 0.000000765 -0.000004677 38 1 -0.000000601 0.000001428 0.000001965 39 1 -0.000000165 0.000002661 0.000000353 40 1 0.000000379 -0.000003345 -0.000001355 41 1 -0.000000072 0.000002698 -0.000000057 42 1 -0.000000554 -0.000004519 0.000002963 43 1 0.000000524 -0.000003484 -0.000001621 44 1 -0.000001565 0.000000364 0.000006319 45 1 0.000000346 -0.000001436 -0.000001252 46 1 0.000000020 0.000003106 -0.000000336 47 1 0.000000077 0.000000709 -0.000000385 48 1 -0.000000286 0.000005299 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001939 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 0.000000064 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 99 DE= 1.86D-11 DEPred=-2.00D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00135 0.00220 0.00306 0.00324 0.00615 Eigenvalues --- 0.00746 0.01010 0.01395 0.01553 0.01604 Eigenvalues --- 0.01797 0.01881 0.01965 0.02122 0.02136 Eigenvalues --- 0.02180 0.02189 0.02205 0.02226 0.02238 Eigenvalues --- 0.02242 0.02248 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02326 0.02329 0.02356 0.02513 Eigenvalues --- 0.02527 0.02575 0.03154 0.03910 0.04110 Eigenvalues --- 0.04851 0.04959 0.05259 0.05633 0.05678 Eigenvalues --- 0.05778 0.06058 0.06242 0.06549 0.06801 Eigenvalues --- 0.07789 0.08339 0.08474 0.09334 0.12576 Eigenvalues --- 0.14873 0.15322 0.15658 0.15993 0.16000 Eigenvalues --- 0.16001 0.16006 0.16015 0.16021 0.16035 Eigenvalues --- 0.16055 0.16085 0.16198 0.16861 0.17176 Eigenvalues --- 0.18501 0.19954 0.21366 0.21979 0.22307 Eigenvalues --- 0.22845 0.22966 0.23388 0.24109 0.24279 Eigenvalues --- 0.24549 0.24761 0.24969 0.24998 0.25088 Eigenvalues --- 0.25301 0.25870 0.26226 0.27392 0.27716 Eigenvalues --- 0.29229 0.29637 0.29764 0.31465 0.32587 Eigenvalues --- 0.32836 0.33180 0.33845 0.34908 0.34978 Eigenvalues --- 0.35049 0.35111 0.35446 0.35624 0.35894 Eigenvalues --- 0.35942 0.35983 0.36015 0.36061 0.36064 Eigenvalues --- 0.36159 0.36382 0.36498 0.36548 0.36714 Eigenvalues --- 0.37190 0.41868 0.42970 0.43367 0.43633 Eigenvalues --- 0.43932 0.44887 0.45809 0.46275 0.46791 Eigenvalues --- 0.47166 0.47515 0.47830 0.48250 0.48455 Eigenvalues --- 0.49093 0.49521 0.49913 0.50692 0.53078 Eigenvalues --- 0.53756 0.53967 0.56585 0.57161 0.61562 Eigenvalues --- 0.65784 0.66124 1.29076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.05695390D-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: 0.46650 0.53350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003009 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 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0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-2.395523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575602 2.602847 2 9 0 -3.555521 -0.939193 1.736266 3 9 0 -6.925958 -0.954089 -1.501475 4 8 0 -0.782204 0.310130 -1.217513 5 7 0 -2.177660 1.986196 0.806228 6 7 0 1.561673 -1.046290 0.238712 7 7 0 -1.968573 2.726222 -0.303397 8 7 0 -3.789724 3.459425 0.799821 9 7 0 8.652805 0.785403 -1.743772 10 6 0 -1.501965 -0.187023 -0.117409 11 6 0 -0.865045 -1.549576 0.272173 12 6 0 -1.371993 0.812381 1.051562 13 6 0 -2.968245 -0.396568 -0.486172 14 6 0 -0.773326 -2.476920 -0.936292 15 6 0 0.490030 -1.368824 0.889343 16 6 0 -3.929120 -0.765145 0.447857 17 6 0 -3.408110 -0.224616 -1.795767 18 6 0 2.653995 -0.937605 1.067526 19 6 0 -5.261122 -0.958810 0.142355 20 6 0 -4.735914 -0.409052 -2.155705 21 6 0 -3.272561 2.426769 1.439569 22 6 0 2.394061 -1.187728 2.387598 23 6 0 -5.639508 -0.773206 -1.175257 24 6 0 3.949909 -0.572971 0.485803 25 6 0 -2.960301 3.596858 -0.258809 26 6 0 5.119909 -0.547987 1.251934 27 6 0 4.023265 -0.240654 -0.870652 28 6 0 6.329638 -0.198287 0.684504 29 6 0 5.228531 0.109764 -1.449157 30 6 0 6.390543 0.133375 -0.673018 31 6 0 7.638636 0.493294 -1.263962 32 1 0 -1.521601 -1.989185 1.023955 33 1 0 -0.327886 1.109793 1.131712 34 1 0 -1.694868 0.379525 1.993342 35 1 0 -0.095317 -2.053754 -1.672941 36 1 0 -1.753106 -2.610051 -1.391960 37 1 0 -0.396282 -3.451829 -0.632659 38 1 0 -1.016350 1.248809 -1.307199 39 1 0 -2.679270 0.054702 -2.541714 40 1 0 -5.972493 -1.239936 0.903183 41 1 0 -5.070491 -0.274796 -3.173317 42 1 0 -3.641617 1.975399 2.345272 43 1 0 3.068412 -1.165631 3.226096 44 1 0 -3.080710 4.355176 -1.014030 45 1 0 5.090458 -0.809675 2.300142 46 1 0 3.118777 -0.260791 -1.459945 47 1 0 7.229062 -0.182779 1.282647 48 1 0 5.277265 0.366167 -2.497543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524680 4.239918 6.278902 0.000000 5 N 4.943236 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074772 4.847747 7 N 5.856304 4.484852 6.289336 2.842636 1.350046 8 N 7.009575 4.503290 5.883114 4.799258 2.183849 9 N 9.330413 12.811249 15.677448 9.461618 11.191218 10 C 3.789586 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546222 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153045 6.363436 2.801216 4.992788 15 C 1.744155 4.155520 7.802877 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245423 9.918445 4.311114 5.653475 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786593 3.390839 5.781631 4.212140 1.339416 22 C 1.711089 5.990286 10.101596 5.032799 5.785772 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617693 11.062504 5.106274 6.648241 25 C 6.974708 4.991029 6.162936 4.057808 2.083522 26 C 4.695920 8.697741 12.363215 6.455189 7.737910 27 C 4.961597 8.044998 10.990561 4.849351 6.798696 28 C 6.066681 9.968526 13.455874 7.379325 8.784128 29 C 6.276376 9.402489 12.201071 6.018533 7.966143 30 C 6.750103 10.289764 13.386491 7.195555 8.890176 31 C 8.173335 11.677437 14.638262 8.422959 10.142688 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243318 3.870588 7.397826 2.522839 2.072603 34 H 3.182731 2.295024 6.430908 3.338766 2.055168 35 H 4.383060 4.983769 6.920716 2.503433 5.177222 36 H 4.821980 3.978224 5.432550 3.082295 5.112510 37 H 3.909376 4.680378 7.044871 3.826660 5.900493 38 H 5.133781 4.527408 6.309831 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897563 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646895 2.978782 5.845191 4.862386 2.124133 43 H 2.443596 6.793184 11.058124 6.062241 6.581113 44 H 7.928746 5.984974 6.573571 4.656923 3.121043 45 H 4.426279 8.665315 12.604261 6.936571 7.929326 46 H 4.887390 7.431167 10.068718 3.949984 6.183586 47 H 6.765479 10.820590 14.446829 8.406791 9.665291 48 H 7.096327 9.881660 12.314783 6.193446 8.313561 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018102 2.251947 0.000000 9 N 7.587456 10.892894 12.978320 0.000000 10 C 3.201725 2.956233 4.401333 10.330054 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566761 2.419630 3.593833 10.407266 1.543436 13 C 4.633330 3.283986 4.146961 11.748506 1.526391 14 C 2.979859 5.376045 6.881347 10.007333 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074036 4.241497 12.865157 2.558287 17 C 5.432586 3.606505 4.522705 12.103243 2.540017 18 C 1.375469 6.055675 7.805578 6.845280 4.386280 19 C 6.824035 4.961757 4.702985 14.149102 3.846347 20 C 6.767489 4.573747 4.959387 13.448204 3.829148 21 C 6.072398 2.197268 1.320271 12.451590 3.520099 22 C 2.308807 6.449267 7.896598 7.754568 4.738723 23 C 7.343766 5.146057 5.023724 14.388283 4.310675 24 C 2.447193 6.821726 8.732740 5.378979 5.498704 25 C 6.500354 1.320424 1.351861 12.040499 4.057647 26 C 3.733091 7.961537 9.779842 4.820117 6.771603 27 C 2.817655 6.710161 8.804764 4.821593 5.576596 28 C 4.863263 8.853757 10.760745 3.501610 7.872560 29 C 4.198954 7.743186 9.879629 3.502704 6.867403 30 C 5.053796 8.759812 10.810630 2.586403 7.918526 31 C 6.446536 9.909951 11.986015 1.159346 9.237316 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002761 2.713712 4.197052 9.435383 2.149534 34 H 3.964433 3.294982 3.911355 11.009318 2.193959 35 H 2.723053 5.313465 7.082255 9.197579 2.807672 36 H 4.011508 5.450432 6.766849 10.951523 2.749293 37 H 3.221722 6.383481 7.831531 10.053590 3.485251 38 H 3.782000 2.024129 4.125283 9.690093 1.926924 39 H 5.189273 3.556989 4.898071 11.383609 2.705870 40 H 7.565889 5.763473 5.182582 15.000257 4.704876 41 H 7.498183 5.183092 5.600946 13.838225 4.699006 42 H 6.375141 3.221530 2.147717 13.011117 3.913946 43 H 3.347980 7.278397 8.620440 7.726032 5.746743 44 H 7.231661 2.096506 2.143625 12.286219 4.891619 45 H 4.093630 8.313297 9.966635 5.620304 7.049276 46 H 2.434546 6.011737 8.165411 5.639197 4.812391 47 H 5.827071 9.776212 11.615181 3.481900 8.842569 48 H 4.825738 7.930089 10.131690 3.483991 7.206179 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389908 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431081 5.994752 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528284 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146770 6.635928 8.274187 6.575662 4.716039 27 C 5.187958 5.823453 7.003810 5.292683 4.105376 28 C 7.332084 7.776330 9.373389 7.633561 5.959290 29 C 6.545843 7.093250 8.268667 6.555628 5.487094 30 C 7.507947 7.980740 9.375642 7.629153 6.285987 31 C 8.879506 9.308862 10.672522 8.926962 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008208 35 H 2.151777 4.155425 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734433 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754561 6.230481 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778886 8.536796 6.902042 4.844269 46 H 4.531229 5.256081 6.165915 4.509313 3.695565 47 H 8.270657 8.661519 10.351787 8.615393 6.853900 48 H 7.004953 7.550357 8.521491 6.865152 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185166 6.825064 4.135128 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080086 25 C 4.523833 4.143241 7.337632 5.119455 4.774760 26 C 9.087278 9.062017 2.503305 10.448241 10.429216 27 C 8.077995 7.488754 2.473293 9.367058 8.854544 28 C 10.277132 10.048690 3.768772 11.628328 11.426183 29 C 9.392908 8.650059 3.749522 10.663376 10.002927 30 C 10.419173 9.869262 4.258906 11.731112 11.237911 31 C 11.761249 11.082816 5.685943 13.057185 12.439410 32 H 2.761578 3.824062 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617675 5.440106 5.704797 34 H 2.947995 4.202086 4.637303 4.235027 5.204268 35 H 4.566875 3.786215 4.039142 5.583882 4.947044 36 H 3.394649 2.931279 5.316831 4.169759 3.784818 37 H 4.568012 4.564956 4.303039 5.521092 5.514578 38 H 3.952273 2.851350 4.887859 4.999287 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345657 4.694975 7.053577 4.010638 5.209787 43 H 7.539527 8.249239 2.209788 8.884445 9.510190 44 H 5.392087 4.657553 8.076710 5.859170 5.171169 45 H 9.207917 9.452218 2.733507 10.575135 10.796882 46 H 7.318944 6.535621 2.657481 8.560216 7.886840 47 H 11.204511 11.073744 4.641905 12.566113 12.451270 48 H 9.732049 8.733685 4.614226 10.944506 10.048959 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878590 2.532867 9.734276 0.000000 25 C 2.085930 7.652773 5.207254 8.105117 0.000000 26 C 8.906062 3.021465 11.032091 1.398743 9.206078 27 C 8.104403 3.763968 9.682231 1.398494 7.991937 28 C 9.983149 4.400942 12.126405 2.417226 10.079480 29 C 9.272639 4.943521 10.907289 2.417659 8.979629 30 C 10.153732 5.204282 12.074613 2.792577 9.980260 31 C 11.406210 6.607972 13.338703 4.219633 11.089631 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776884 6.089427 4.642028 3.879259 34 H 2.643291 4.396710 5.189316 5.919749 4.126104 35 H 6.313294 4.840970 5.711878 4.818376 6.491327 36 H 5.974601 5.788528 4.304077 6.340352 6.423945 37 H 6.864767 4.694052 5.912770 5.331806 7.509857 38 H 3.744705 5.587410 5.047727 5.585469 3.223570 39 H 4.672185 7.181953 3.363874 7.314769 4.223447 40 H 4.584983 8.497379 2.156068 9.953547 5.815334 41 H 5.640011 9.352902 2.136455 9.738875 5.285543 42 H 1.077141 6.814438 4.892906 8.220893 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436305 44 H 3.126614 8.501058 5.733563 8.715832 1.076988 45 H 9.008621 2.724175 11.278826 2.156086 9.527879 46 H 7.515275 4.023433 8.777880 2.138731 7.299272 47 H 10.822128 5.060442 13.114496 3.397066 10.976560 48 H 9.635687 5.881501 11.055431 3.397676 9.127255 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976514 6.799536 6.207634 7.024795 34 H 6.917452 6.425273 8.151050 7.736732 8.517273 35 H 6.166102 4.570965 7.090864 5.751022 6.917353 36 H 7.647262 6.265163 8.686717 7.492925 8.623357 37 H 6.512477 5.468152 7.586729 6.707469 7.675696 38 H 6.887039 5.273215 7.747548 6.349498 7.517211 39 H 8.693802 6.914019 9.572508 7.983109 9.260655 40 H 11.119433 10.200993 12.348088 11.524676 12.538543 41 H 11.113133 9.380823 12.035430 10.449425 11.737692 42 H 9.182984 8.602527 10.339679 9.826383 10.637075 43 H 2.913322 4.307050 4.246297 5.305728 5.284606 44 H 9.819661 8.462191 10.591208 9.341111 10.375189 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341751 3.322684 0.000000 34 H 9.886216 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505138 4.715655 4.516771 1.771068 37 H 8.973430 2.479927 4.891429 4.823016 1.768440 38 H 8.688007 4.021712 2.538030 3.479887 3.448042 39 H 10.405969 4.269856 4.487346 4.652020 3.446327 40 H 13.891128 4.515130 6.118418 4.702040 6.468378 41 H 12.874685 5.757677 6.553065 6.206233 5.492556 42 H 11.935967 4.685966 3.633567 2.541751 6.704950 43 H 6.618127 5.157120 4.593348 5.157134 5.899027 44 H 11.396534 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836609 5.865837 6.895576 6.650217 46 H 4.586521 5.539875 4.524895 5.958722 3.686528 47 H 2.666466 8.938911 7.668181 8.969828 8.116809 48 H 2.667199 8.010818 6.718794 8.293302 5.949843 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599162 2.390653 0.000000 40 H 4.994810 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715912 2.495081 4.285203 42 H 6.209647 6.989640 4.556369 5.338335 4.225042 43 H 6.830800 5.667522 6.562436 8.233632 9.334849 44 H 7.100686 8.264437 3.741262 4.581380 6.583570 45 H 7.981688 6.759188 7.385349 9.195618 11.159100 46 H 5.409149 4.819000 4.404714 5.906531 9.444273 47 H 9.681143 8.514750 8.760341 10.623426 13.249251 48 H 7.714033 7.088302 6.465723 7.962752 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482553 4.154861 9.288148 0.000000 45 H 11.553776 9.165577 2.252281 10.218973 0.000000 46 H 8.366598 8.073608 4.772866 7.742069 4.281010 47 H 13.082167 11.133668 4.696170 11.496050 2.449882 48 H 10.389589 10.275647 6.323407 9.379166 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946692770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548452252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2418 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 589. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000609 -0.000003402 -0.000002111 2 9 0.000000366 -0.000003668 -0.000001021 3 9 0.000000204 -0.000000296 -0.000000913 4 8 -0.000000185 0.000001450 0.000000595 5 7 -0.000000583 -0.000001928 0.000002943 6 7 0.000000371 0.000000212 -0.000001370 7 7 -0.000001030 -0.000000257 0.000004133 8 7 -0.000001191 -0.000002334 0.000005024 9 7 -0.000000380 0.000005450 0.000000878 10 6 -0.000000016 -0.000000372 -0.000000037 11 6 0.000000529 -0.000000687 -0.000001979 12 6 -0.000000295 -0.000001921 0.000001336 13 6 0.000000084 -0.000000350 -0.000000305 14 6 0.000000776 0.000001048 -0.000003285 15 6 0.000000447 -0.000001091 -0.000001795 16 6 0.000000262 -0.000001980 -0.000000770 17 6 -0.000000025 0.000001332 -0.000000012 18 6 0.000000371 -0.000000578 -0.000001265 19 6 0.000000281 -0.000002024 -0.000000992 20 6 0.000000005 0.000001380 -0.000000233 21 6 -0.000000790 -0.000003193 0.000003690 22 6 0.000000496 -0.000002512 -0.000001672 23 6 0.000000232 -0.000000299 -0.000000680 24 6 0.000000135 0.000000669 -0.000000829 25 6 -0.000001339 -0.000000674 0.000005356 26 6 0.000000205 0.000000010 -0.000000868 27 6 -0.000000001 0.000002607 -0.000000322 28 6 0.000000062 0.000001215 -0.000000394 29 6 -0.000000159 0.000003846 0.000000068 30 6 -0.000000118 0.000003145 0.000000101 31 6 -0.000000218 0.000004411 0.000000487 32 1 0.000000697 -0.000001964 -0.000002583 33 1 -0.000000367 -0.000001712 0.000001708 34 1 -0.000000085 -0.000003387 0.000000762 35 1 0.000000610 0.000002314 -0.000002743 36 1 0.000000806 0.000001343 -0.000003448 37 1 0.000001134 0.000000744 -0.000004682 38 1 -0.000000519 0.000001477 0.000001937 39 1 -0.000000163 0.000002634 0.000000328 40 1 0.000000432 -0.000003334 -0.000001341 41 1 -0.000000074 0.000002694 -0.000000027 42 1 -0.000000645 -0.000004573 0.000003118 43 1 0.000000497 -0.000003466 -0.000001627 44 1 -0.000001582 0.000000336 0.000006401 45 1 0.000000345 -0.000001480 -0.000001204 46 1 -0.000000006 0.000003133 -0.000000358 47 1 0.000000079 0.000000692 -0.000000424 48 1 -0.000000266 0.000005340 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001937 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 0.000000020 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= -1.86D-11 DEPred=-2.40D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00250 0.00302 0.00344 0.00619 Eigenvalues --- 0.00745 0.01011 0.01385 0.01556 0.01603 Eigenvalues --- 0.01801 0.01884 0.01966 0.02122 0.02137 Eigenvalues --- 0.02180 0.02189 0.02205 0.02226 0.02238 Eigenvalues --- 0.02243 0.02247 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02329 0.02332 0.02356 0.02509 Eigenvalues --- 0.02527 0.02576 0.03154 0.03911 0.04123 Eigenvalues --- 0.04886 0.04971 0.05254 0.05635 0.05678 Eigenvalues --- 0.05778 0.06053 0.06221 0.06512 0.06657 Eigenvalues --- 0.07773 0.08374 0.08534 0.09337 0.12632 Eigenvalues --- 0.14877 0.15367 0.15648 0.15992 0.15999 Eigenvalues --- 0.16001 0.16006 0.16015 0.16022 0.16042 Eigenvalues --- 0.16069 0.16086 0.16199 0.16879 0.17179 Eigenvalues --- 0.18477 0.19920 0.21228 0.21989 0.22316 Eigenvalues --- 0.22841 0.22958 0.23384 0.24119 0.24292 Eigenvalues --- 0.24547 0.24767 0.24962 0.25000 0.25083 Eigenvalues --- 0.25334 0.25864 0.26212 0.27380 0.27628 Eigenvalues --- 0.29202 0.29663 0.29771 0.31221 0.32592 Eigenvalues --- 0.32782 0.33188 0.33821 0.34912 0.34979 Eigenvalues --- 0.35050 0.35112 0.35452 0.35649 0.35894 Eigenvalues --- 0.35941 0.35989 0.36017 0.36057 0.36065 Eigenvalues --- 0.36161 0.36382 0.36493 0.36549 0.36718 Eigenvalues --- 0.37223 0.41874 0.42967 0.43386 0.43640 Eigenvalues --- 0.44018 0.44969 0.45781 0.46265 0.46823 Eigenvalues --- 0.47179 0.47505 0.47848 0.48230 0.48467 Eigenvalues --- 0.49070 0.49427 0.49883 0.50719 0.53018 Eigenvalues --- 0.53777 0.54026 0.56522 0.57156 0.61289 Eigenvalues --- 0.65815 0.66150 1.29126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.43461724D-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: 0.73641 0.26359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000794 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 3.29597 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 0.00000 -0.00000 1.89721 A11 1.92986 0.00000 -0.00000 0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 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0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 -0.00000 0.00000 -0.00000 2.21553 A57 1.92435 0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 -0.00000 0.00000 2.12507 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 0.00000 -0.00000 2.15570 A69 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 -0.00000 0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 -0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09609 -0.00000 -0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D4 3.13656 0.00000 -0.00000 0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 -0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 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-2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 -0.00000 0.00000 -3.03714 D49 0.10528 0.00000 0.00000 -0.00000 0.00000 0.10528 D50 1.18707 0.00000 0.00000 -0.00000 0.00000 1.18707 D51 -1.95369 0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 -0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 0.00000 -0.00000 0.00000 -0.00000 1.12747 D55 -0.97146 0.00000 -0.00000 0.00000 -0.00000 -0.97146 D56 -3.06655 0.00000 -0.00000 0.00000 -0.00000 -3.06655 D57 -1.03907 -0.00000 -0.00000 0.00000 -0.00000 -1.03907 D58 -3.13800 -0.00000 -0.00000 0.00000 -0.00000 -3.13800 D59 1.05009 -0.00000 -0.00000 0.00000 -0.00000 1.05009 D60 -3.11159 0.00000 -0.00000 0.00000 -0.00000 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0.00266 0.00000 -0.00000 0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 -0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 -0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 -0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05220 0.00000 0.00001 0.00000 0.00001 -3.05219 D90 0.08929 0.00000 0.00001 0.00000 0.00001 0.08930 D91 0.09313 0.00000 0.00001 0.00000 0.00001 0.09314 D92 -3.04856 0.00000 0.00001 0.00000 0.00001 -3.04855 D93 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13274 0.00000 -0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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=-2.732167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575605 2.602849 2 9 0 -3.555521 -0.939190 1.736268 3 9 0 -6.925958 -0.954089 -1.501474 4 8 0 -0.782202 0.310126 -1.217513 5 7 0 -2.177657 1.986196 0.806224 6 7 0 1.561672 -1.046291 0.238714 7 7 0 -1.968568 2.726222 -0.303401 8 7 0 -3.789721 3.459426 0.799812 9 7 0 8.652800 0.785412 -1.743773 10 6 0 -1.501965 -0.187025 -0.117409 11 6 0 -0.865046 -1.549578 0.272176 12 6 0 -1.371992 0.812381 1.051561 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773328 -2.476923 -0.936288 15 6 0 0.490029 -1.368826 0.889346 16 6 0 -3.929120 -0.765144 0.447858 17 6 0 -3.408109 -0.224619 -1.795766 18 6 0 2.653995 -0.937606 1.067527 19 6 0 -5.261122 -0.958808 0.142356 20 6 0 -4.735914 -0.409054 -2.155705 21 6 0 -3.272560 2.426770 1.439563 22 6 0 2.394062 -1.187731 2.387600 23 6 0 -5.639508 -0.773206 -1.175256 24 6 0 3.949908 -0.572971 0.485804 25 6 0 -2.960295 3.596858 -0.258816 26 6 0 5.119911 -0.547999 1.251931 27 6 0 4.023261 -0.240639 -0.870648 28 6 0 6.329638 -0.198297 0.684500 29 6 0 5.228526 0.109781 -1.449153 30 6 0 6.390541 0.133379 -0.673018 31 6 0 7.638632 0.493301 -1.263963 32 1 0 -1.521602 -1.989185 1.023959 33 1 0 -0.327885 1.109792 1.131711 34 1 0 -1.694868 0.379527 1.993341 35 1 0 -0.095319 -2.053759 -1.672938 36 1 0 -1.753108 -2.610054 -1.391955 37 1 0 -0.396284 -3.451832 -0.632653 38 1 0 -1.016348 1.248806 -1.307200 39 1 0 -2.679269 0.054698 -2.541714 40 1 0 -5.972494 -1.239932 0.903185 41 1 0 -5.070490 -0.274799 -3.173317 42 1 0 -3.641618 1.975401 2.345265 43 1 0 3.068413 -1.165633 3.226097 44 1 0 -3.080702 4.355175 -1.014039 45 1 0 5.090463 -0.809700 2.300136 46 1 0 3.118770 -0.260768 -1.459937 47 1 0 7.229065 -0.182799 1.282640 48 1 0 5.277257 0.366195 -2.497536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524681 4.239918 6.278902 0.000000 5 N 4.943239 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332898 8.664676 3.074770 4.847745 7 N 5.856306 4.484853 6.289339 2.842636 1.350046 8 N 7.009579 4.503290 5.883112 4.799256 2.183849 9 N 9.330413 12.811246 15.677444 9.461613 11.191210 10 C 3.789587 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153044 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979313 4.287148 16 C 5.207234 1.352726 3.580032 3.719242 3.281146 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245423 9.918444 4.311113 5.653474 19 C 6.516565 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588564 21 C 5.786597 3.390839 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032799 5.785774 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617692 11.062503 5.106272 6.648238 25 C 6.974711 4.991030 6.162937 4.057807 2.083522 26 C 4.695920 8.697743 12.363215 6.455189 7.737913 27 C 4.961597 8.044993 10.990557 4.849344 6.798683 28 C 6.066682 9.968526 13.455874 7.379324 8.784128 29 C 6.276375 9.402485 12.201066 6.018525 7.966129 30 C 6.750103 10.289762 13.386488 7.195551 8.890169 31 C 8.173335 11.677434 14.638259 8.422954 10.142680 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243321 3.870588 7.397826 2.522839 2.072603 34 H 3.182735 2.295023 6.430907 3.338766 2.055169 35 H 4.383059 4.983769 6.920716 2.503433 5.177221 36 H 4.821980 3.978223 5.432550 3.082295 5.112510 37 H 3.909373 4.680378 7.044871 3.826660 5.900493 38 H 5.133782 4.527408 6.309832 0.971590 2.521696 39 H 6.389515 4.478477 4.487106 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646900 2.978780 5.845186 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062242 6.581115 44 H 7.928749 5.984976 6.573573 4.656922 3.121043 45 H 4.426280 8.665319 12.604263 6.936574 7.929336 46 H 4.887389 7.431160 10.068713 3.949972 6.183565 47 H 6.765479 10.820592 14.446829 8.406792 9.665296 48 H 7.096326 9.881654 12.314777 6.193436 8.313542 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018100 2.251947 0.000000 9 N 7.587456 10.892881 12.978309 0.000000 10 C 3.201723 2.956233 4.401332 10.330050 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566759 2.419630 3.593833 10.407261 1.543436 13 C 4.633329 3.283988 4.146959 11.748502 1.526391 14 C 2.979860 5.376045 6.881345 10.007335 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501962 4.074038 4.241496 12.865154 2.558287 17 C 5.432585 3.606507 4.522703 12.103239 2.540017 18 C 1.375469 6.055672 7.805577 6.845280 4.386279 19 C 6.824035 4.961759 4.702984 14.149099 3.846347 20 C 6.767488 4.573750 4.959385 13.448200 3.829148 21 C 6.072396 2.197268 1.320271 12.451582 3.520098 22 C 2.308807 6.449267 7.896601 7.754568 4.738724 23 C 7.343765 5.146060 5.023722 14.388279 4.310675 24 C 2.447193 6.821720 8.732736 5.378979 5.498703 25 C 6.500350 1.320424 1.351861 12.040486 4.057646 26 C 3.733090 7.961539 9.779847 4.820117 6.771604 27 C 2.817655 6.710145 8.804749 4.821593 5.576590 28 C 4.863263 8.853755 10.760747 3.501610 7.872560 29 C 4.198954 7.743169 9.879612 3.502703 6.867397 30 C 5.053795 8.759803 10.810622 2.586403 7.918523 31 C 6.446536 9.909940 11.986005 1.159346 9.237312 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002759 2.713712 4.197052 9.435376 2.149534 34 H 3.964433 3.294982 3.911355 11.009314 2.193959 35 H 2.723054 5.313465 7.082253 9.197580 2.807672 36 H 4.011509 5.450433 6.766848 10.951524 2.749294 37 H 3.221724 6.383481 7.831530 10.053594 3.485251 38 H 3.781997 2.024128 4.125281 9.690085 1.926924 39 H 5.189271 3.556991 4.898068 11.383604 2.705870 40 H 7.565889 5.763475 5.182581 15.000254 4.704875 41 H 7.498182 5.183095 5.600943 13.838220 4.699006 42 H 6.375140 3.221530 2.147717 13.011111 3.913944 43 H 3.347980 7.278397 8.620443 7.726032 5.746743 44 H 7.231657 2.096506 2.143625 12.286203 4.891619 45 H 4.093629 8.313306 9.966648 5.620305 7.049280 46 H 2.434547 6.011713 8.165388 5.639197 4.812381 47 H 5.827070 9.776215 11.615187 3.481900 8.842570 48 H 4.825738 7.930065 10.131666 3.483991 7.206171 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468625 6.135049 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528282 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635931 8.274187 6.575660 4.716039 27 C 5.187958 5.823444 7.003804 5.292687 4.105375 28 C 7.332084 7.776331 9.373388 7.633559 5.959290 29 C 6.545843 7.093240 8.268661 6.555632 5.487094 30 C 7.507947 7.980735 9.375639 7.629155 6.285987 31 C 8.879505 9.308857 10.672518 8.926963 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893405 4.194195 3.008209 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511267 43 H 4.934082 5.325256 7.128368 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778894 8.536799 6.902037 4.844268 46 H 4.531229 5.256065 6.165907 4.509322 3.695565 47 H 8.270657 8.661523 10.351788 8.615390 6.853900 48 H 7.004953 7.550343 8.521484 6.865158 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185163 6.825063 4.135125 4.807208 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711506 1.466544 9.225502 9.080084 25 C 4.523833 4.143241 7.337630 5.119457 4.774761 26 C 9.087279 9.062017 2.503305 10.448241 10.429216 27 C 8.077990 7.488749 2.473293 9.367054 8.854539 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392903 8.650053 3.749521 10.663371 10.002922 30 C 10.419170 9.869258 4.258906 11.731110 11.237908 31 C 11.761246 11.082812 5.685943 13.057182 12.439406 32 H 2.761578 3.824062 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617674 5.440106 5.704797 34 H 2.947995 4.202086 4.637303 4.235027 5.204268 35 H 4.566875 3.786215 4.039142 5.583882 4.947044 36 H 3.394649 2.931279 5.316831 4.169759 3.784818 37 H 4.568012 4.564956 4.303040 5.521092 5.514578 38 H 3.952274 2.851351 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345653 4.694971 7.053578 4.010634 5.209783 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392088 4.657554 8.076708 5.859172 5.171170 45 H 9.207920 9.452220 2.733507 10.575138 10.796884 46 H 7.318937 6.535613 2.657481 8.560210 7.886833 47 H 11.204512 11.073745 4.641905 12.566114 12.451270 48 H 9.732043 8.733677 4.614226 10.944500 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878588 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207255 8.105112 0.000000 26 C 8.906066 3.021465 11.032092 1.398743 9.206081 27 C 8.104391 3.763968 9.682227 1.398494 7.991920 28 C 9.983151 4.400942 12.126404 2.417226 10.079480 29 C 9.272625 4.943521 10.907284 2.417659 8.979610 30 C 10.153726 5.204282 12.074610 2.792577 9.980250 31 C 11.406203 6.607972 13.338700 4.219633 11.089619 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642025 3.879259 34 H 2.643291 4.396713 5.189315 5.919748 4.126104 35 H 6.313293 4.840970 5.711877 4.818376 6.491326 36 H 5.974599 5.788528 4.304077 6.340353 6.423945 37 H 6.864766 4.694051 5.912770 5.331807 7.509857 38 H 3.744703 5.587410 5.047728 5.585466 3.223568 39 H 4.672182 7.181953 3.363874 7.314767 4.223447 40 H 4.584981 8.497380 2.156068 9.953547 5.815335 41 H 5.640008 9.352902 2.136455 9.738873 5.285544 42 H 1.077141 6.814442 4.892901 8.220892 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501058 5.733565 8.715826 1.076988 45 H 9.008633 2.724176 11.278828 2.156086 9.527890 46 H 7.515255 4.023432 8.777874 2.138731 7.299247 47 H 10.822135 5.060443 13.114497 3.397066 10.976564 48 H 9.635667 5.881501 11.055425 3.397676 9.127229 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695718 4.976502 6.799537 6.207623 7.024789 34 H 6.917456 6.425265 8.151052 7.736725 8.517270 35 H 6.166099 4.570970 7.090862 5.751026 6.917354 36 H 7.647260 6.265167 8.686716 7.492929 8.623358 37 H 6.512473 5.468160 7.586727 6.707477 7.675699 38 H 6.887040 5.273204 7.747547 6.349486 7.517204 39 H 8.693802 6.914014 9.572506 7.983103 9.260651 40 H 11.119434 10.200989 12.348088 11.524671 12.538541 41 H 11.113133 9.380819 12.035429 10.449420 11.737689 42 H 9.182990 8.602517 10.339683 9.826372 10.637071 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819663 8.462172 10.591207 9.341090 10.375177 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341745 3.322684 0.000000 34 H 9.886212 2.565253 1.773228 0.000000 35 H 8.152838 3.051509 4.234170 4.681991 0.000000 36 H 9.892016 2.505138 4.715655 4.516771 1.771068 37 H 8.973433 2.479927 4.891428 4.823016 1.768440 38 H 8.687999 4.021712 2.538029 3.479886 3.448042 39 H 10.405965 4.269857 4.487347 4.652020 3.446326 40 H 13.891125 4.515130 6.118418 4.702039 6.468378 41 H 12.874681 5.757678 6.553065 6.206233 5.492556 42 H 11.935962 4.685964 3.633569 2.541751 6.704948 43 H 6.618127 5.157120 4.593349 5.157136 5.899026 44 H 11.396520 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865846 6.895585 6.650213 46 H 4.586521 5.539875 4.524876 5.958710 3.686537 47 H 2.666466 8.938911 7.668185 8.969832 8.116806 48 H 2.667199 8.010819 6.718778 8.293291 5.949849 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046412 4.599162 2.390654 0.000000 40 H 4.994809 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338331 4.225038 43 H 6.830800 5.667520 6.562436 8.233633 9.334850 44 H 7.100687 8.264437 3.741261 4.581380 6.583573 45 H 7.981684 6.759180 7.385354 9.195620 11.159103 46 H 5.409156 4.819014 4.404695 5.906523 9.444267 47 H 9.681140 8.514745 8.760343 10.623426 13.249252 48 H 7.714039 7.088314 6.465706 7.962743 11.861763 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460997 0.000000 44 H 5.482554 4.154861 9.288148 0.000000 45 H 11.553777 9.165591 2.252283 10.218983 0.000000 46 H 8.366591 8.073590 4.772865 7.742042 4.281010 47 H 13.082167 11.133676 4.696171 11.496054 2.449882 48 H 10.389582 10.275631 6.323407 9.379137 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948508708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550268162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2281 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003397 -0.000002127 2 9 0.000000349 -0.000003671 -0.000001035 3 9 0.000000189 -0.000000301 -0.000000913 4 8 -0.000000211 0.000001452 0.000000611 5 7 -0.000000400 -0.000001916 0.000002764 6 7 0.000000384 0.000000203 -0.000001378 7 7 -0.000001143 -0.000000347 0.000004273 8 7 -0.000001206 -0.000002143 0.000004896 9 7 -0.000000269 0.000005457 0.000000835 10 6 -0.000000015 -0.000000366 -0.000000023 11 6 0.000000537 -0.000000658 -0.000001965 12 6 -0.000000330 -0.000001835 0.000001348 13 6 0.000000060 -0.000000358 -0.000000317 14 6 0.000000776 0.000001024 -0.000003291 15 6 0.000000367 -0.000001115 -0.000001780 16 6 0.000000287 -0.000001984 -0.000000788 17 6 -0.000000003 0.000001338 0.000000040 18 6 0.000000440 -0.000000570 -0.000001195 19 6 0.000000307 -0.000002028 -0.000000977 20 6 0.000000001 0.000001383 -0.000000233 21 6 -0.000000742 -0.000003267 0.000003693 22 6 0.000000513 -0.000002494 -0.000001735 23 6 0.000000237 -0.000000298 -0.000000693 24 6 0.000000093 0.000000665 -0.000000805 25 6 -0.000001352 -0.000000725 0.000005421 26 6 0.000000238 0.000000055 -0.000000900 27 6 0.000000017 0.000002584 -0.000000331 28 6 0.000000088 0.000001286 -0.000000537 29 6 -0.000000028 0.000003821 0.000000115 30 6 0.000000020 0.000003159 0.000000103 31 6 -0.000000584 0.000004331 0.000000644 32 1 0.000000710 -0.000001961 -0.000002601 33 1 -0.000000396 -0.000001716 0.000001717 34 1 -0.000000073 -0.000003397 0.000000745 35 1 0.000000615 0.000002318 -0.000002747 36 1 0.000000810 0.000001343 -0.000003446 37 1 0.000001136 0.000000741 -0.000004686 38 1 -0.000000512 0.000001477 0.000001927 39 1 -0.000000169 0.000002638 0.000000329 40 1 0.000000426 -0.000003341 -0.000001345 41 1 -0.000000077 0.000002696 -0.000000032 42 1 -0.000000681 -0.000004609 0.000003194 43 1 0.000000492 -0.000003467 -0.000001631 44 1 -0.000001580 0.000000325 0.000006415 45 1 0.000000331 -0.000001449 -0.000001184 46 1 -0.000000012 0.000003102 -0.000000373 47 1 0.000000024 0.000000718 -0.000000434 48 1 -0.000000276 0.000005296 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006415 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000050 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= -1.82D-12 DEPred=-2.73D-12 R= 6.66D-01 Trust test= 6.66D-01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 Eigenvalues --- 0.00124 0.00224 0.00308 0.00364 0.00610 Eigenvalues --- 0.00762 0.01010 0.01392 0.01556 0.01604 Eigenvalues --- 0.01812 0.01881 0.01967 0.02122 0.02137 Eigenvalues --- 0.02180 0.02190 0.02206 0.02227 0.02239 Eigenvalues --- 0.02242 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02328 0.02329 0.02359 0.02513 Eigenvalues --- 0.02528 0.02575 0.03172 0.03863 0.04117 Eigenvalues --- 0.04832 0.04964 0.05275 0.05639 0.05676 Eigenvalues --- 0.05778 0.06055 0.06265 0.06516 0.06718 Eigenvalues --- 0.07755 0.08348 0.08475 0.09349 0.12579 Eigenvalues --- 0.14897 0.15203 0.15629 0.15993 0.15998 Eigenvalues --- 0.16002 0.16005 0.16015 0.16020 0.16037 Eigenvalues --- 0.16047 0.16084 0.16201 0.16817 0.17177 Eigenvalues --- 0.18506 0.20034 0.21403 0.21982 0.22336 Eigenvalues --- 0.22613 0.22964 0.23341 0.24113 0.24151 Eigenvalues --- 0.24540 0.24753 0.24960 0.24991 0.25077 Eigenvalues --- 0.25286 0.25828 0.26115 0.27397 0.27710 Eigenvalues --- 0.29222 0.29587 0.29804 0.31684 0.32569 Eigenvalues --- 0.33000 0.33102 0.33908 0.34919 0.34982 Eigenvalues --- 0.35032 0.35132 0.35435 0.35672 0.35873 Eigenvalues --- 0.35938 0.35989 0.36014 0.36054 0.36063 Eigenvalues --- 0.36156 0.36397 0.36506 0.36546 0.36702 Eigenvalues --- 0.37386 0.41901 0.42962 0.43352 0.43682 Eigenvalues --- 0.44007 0.45023 0.45854 0.46302 0.46616 Eigenvalues --- 0.47180 0.47519 0.47823 0.48202 0.48464 Eigenvalues --- 0.48992 0.49375 0.49986 0.50699 0.53161 Eigenvalues --- 0.53724 0.54000 0.56564 0.56928 0.61886 Eigenvalues --- 0.65466 0.66156 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.92945222D-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: 0.26216 0.73784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 0.00000 -0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 -0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 -0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 -0.00000 0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 -0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 -0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 -0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 -0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 -0.00000 0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 -0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 -0.00000 0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 0.00000 2.13909 A28 2.11043 -0.00000 -0.00000 0.00000 -0.00000 2.11043 A29 2.03366 0.00000 -0.00000 0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 -0.00000 0.00000 -0.00000 1.93014 A32 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 -0.00000 0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 -0.00000 0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 0.00000 2.12913 A43 2.05850 0.00000 -0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 -0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 0.00000 2.07416 A47 2.20921 0.00000 -0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 -0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 -0.00000 0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 -0.00000 0.00000 -0.00000 2.12507 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 -0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A71 2.07557 -0.00000 -0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 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-0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.212771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575605 2.602848 2 9 0 -3.555521 -0.939192 1.736267 3 9 0 -6.925958 -0.954088 -1.501475 4 8 0 -0.782203 0.310128 -1.217512 5 7 0 -2.177658 1.986196 0.806226 6 7 0 1.561672 -1.046291 0.238713 7 7 0 -1.968568 2.726222 -0.303398 8 7 0 -3.789721 3.459426 0.799815 9 7 0 8.652801 0.785410 -1.743772 10 6 0 -1.501965 -0.187024 -0.117408 11 6 0 -0.865046 -1.549578 0.272174 12 6 0 -1.371993 0.812380 1.051562 13 6 0 -2.968245 -0.396568 -0.486171 14 6 0 -0.773328 -2.476922 -0.936290 15 6 0 0.490030 -1.368826 0.889345 16 6 0 -3.929121 -0.765145 0.447858 17 6 0 -3.408110 -0.224617 -1.795766 18 6 0 2.653995 -0.937606 1.067527 19 6 0 -5.261122 -0.958809 0.142356 20 6 0 -4.735914 -0.409052 -2.155705 21 6 0 -3.272560 2.426769 1.439565 22 6 0 2.394061 -1.187730 2.387599 23 6 0 -5.639508 -0.773205 -1.175257 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960296 3.596859 -0.258812 26 6 0 5.119909 -0.547990 1.251932 27 6 0 4.023263 -0.240649 -0.870651 28 6 0 6.329637 -0.198289 0.684503 29 6 0 5.228528 0.109771 -1.449156 30 6 0 6.390541 0.133378 -0.673018 31 6 0 7.638633 0.493299 -1.263963 32 1 0 -1.521602 -1.989186 1.023957 33 1 0 -0.327885 1.109791 1.131712 34 1 0 -1.694868 0.379526 1.993342 35 1 0 -0.095319 -2.053757 -1.672940 36 1 0 -1.753108 -2.610053 -1.391958 37 1 0 -0.396283 -3.451831 -0.632657 38 1 0 -1.016348 1.248807 -1.307199 39 1 0 -2.679270 0.054701 -2.541714 40 1 0 -5.972494 -1.239934 0.903184 41 1 0 -5.070491 -0.274796 -3.173317 42 1 0 -3.641618 1.975400 2.345267 43 1 0 3.068412 -1.165633 3.226097 44 1 0 -3.080703 4.355176 -1.014034 45 1 0 5.090459 -0.809682 2.300140 46 1 0 3.118774 -0.260784 -1.459942 47 1 0 7.229063 -0.182783 1.282644 48 1 0 5.277261 0.366178 -2.497540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524680 4.239918 6.278902 0.000000 5 N 4.943237 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074770 4.847745 7 N 5.856304 4.484854 6.289339 2.842636 1.350046 8 N 7.009578 4.503291 5.883113 4.799256 2.183849 9 N 9.330413 12.811247 15.677446 9.461614 11.191212 10 C 3.789587 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546223 2.881775 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153044 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196129 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245423 9.918444 4.311113 5.653473 19 C 6.516564 2.334526 2.339633 4.849758 4.315267 20 C 7.348908 4.101441 2.349760 4.126652 4.588564 21 C 5.786596 3.390840 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032798 5.785772 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617693 11.062503 5.106272 6.648238 25 C 6.974709 4.991031 6.162938 4.057806 2.083522 26 C 4.695920 8.697741 12.363215 6.455188 7.737909 27 C 4.961597 8.044996 10.990559 4.849347 6.798689 28 C 6.066681 9.968526 13.455874 7.379323 8.784125 29 C 6.276375 9.402487 12.201068 6.018529 7.966135 30 C 6.750103 10.289763 13.386489 7.195552 8.890171 31 C 8.173335 11.677435 14.638260 8.422956 10.142682 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243319 3.870588 7.397826 2.522840 2.072603 34 H 3.182734 2.295024 6.430907 3.338766 2.055169 35 H 4.383060 4.983768 6.920716 2.503433 5.177221 36 H 4.821980 3.978223 5.432550 3.082295 5.112510 37 H 3.909375 4.680378 7.044872 3.826660 5.900493 38 H 5.133781 4.527408 6.309832 0.971590 2.521695 39 H 6.389514 4.478477 4.487105 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646899 2.978782 5.845186 4.862384 2.124133 43 H 2.443596 6.793185 11.058125 6.062241 6.581113 44 H 7.928747 5.984977 6.573574 4.656922 3.121043 45 H 4.426279 8.665316 12.604262 6.936571 7.929328 46 H 4.887389 7.431164 10.068716 3.949979 6.183577 47 H 6.765479 10.820590 14.446828 8.406790 9.665290 48 H 7.096327 9.881658 12.314780 6.193441 8.313552 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018100 2.251947 0.000000 9 N 7.587456 10.892884 12.978311 0.000000 10 C 3.201724 2.956233 4.401332 10.330052 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566760 2.419630 3.593833 10.407263 1.543436 13 C 4.633330 3.283988 4.146960 11.748504 1.526391 14 C 2.979859 5.376045 6.881345 10.007334 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501962 4.074039 4.241497 12.865155 2.558287 17 C 5.432585 3.606507 4.522703 12.103240 2.540017 18 C 1.375469 6.055672 7.805577 6.845280 4.386279 19 C 6.824035 4.961760 4.702985 14.149100 3.846347 20 C 6.767489 4.573750 4.959385 13.448201 3.829148 21 C 6.072396 2.197268 1.320271 12.451584 3.520098 22 C 2.308807 6.449265 7.896599 7.754568 4.738723 23 C 7.343765 5.146060 5.023722 14.388280 4.310675 24 C 2.447193 6.821721 8.732737 5.378979 5.498703 25 C 6.500351 1.320424 1.351861 12.040489 4.057646 26 C 3.733091 7.961534 9.779842 4.820117 6.771603 27 C 2.817654 6.710152 8.804756 4.821593 5.576594 28 C 4.863263 8.853752 10.760743 3.501610 7.872559 29 C 4.198954 7.743176 9.879620 3.502703 6.867400 30 C 5.053795 8.759804 10.810624 2.586403 7.918524 31 C 6.446536 9.909942 11.986008 1.159346 9.237314 32 H 3.318469 4.919016 5.906097 10.903081 2.133281 33 H 3.002759 2.713712 4.197052 9.435378 2.149534 34 H 3.964434 3.294982 3.911355 11.009316 2.193959 35 H 2.723054 5.313465 7.082253 9.197580 2.807672 36 H 4.011509 5.450433 6.766848 10.951524 2.749294 37 H 3.221723 6.383481 7.831530 10.053592 3.485251 38 H 3.781998 2.024128 4.125281 9.690087 1.926924 39 H 5.189272 3.556990 4.898068 11.383605 2.705870 40 H 7.565889 5.763476 5.182583 15.000255 4.704875 41 H 7.498182 5.183094 5.600942 13.838222 4.699006 42 H 6.375141 3.221530 2.147717 13.011113 3.913945 43 H 3.347980 7.278396 8.620441 7.726032 5.746743 44 H 7.231657 2.096506 2.143625 12.286206 4.891619 45 H 4.093630 8.313297 9.966638 5.620304 7.049277 46 H 2.434546 6.011726 8.165401 5.639197 4.812387 47 H 5.827071 9.776209 11.615180 3.481900 8.842568 48 H 4.825738 7.930076 10.131678 3.483991 7.206176 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633050 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528283 6.988325 5.287375 3.573092 25 C 5.581920 3.463106 3.999902 6.490964 6.154757 26 C 6.146770 6.635928 8.274186 6.575662 4.716039 27 C 5.187958 5.823449 7.003807 5.292684 4.105375 28 C 7.332084 7.776329 9.373388 7.633561 5.959290 29 C 6.545843 7.093245 8.268664 6.555630 5.487094 30 C 7.507947 7.980737 9.375640 7.629154 6.285987 31 C 8.879505 9.308859 10.672520 8.926963 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621310 34 H 2.715228 1.085616 2.893405 4.194195 3.008209 35 H 2.151777 4.155424 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754558 6.230480 5.511268 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009792 45 H 6.334677 6.778888 8.536797 6.902041 4.844269 46 H 4.531229 5.256075 6.165911 4.509316 3.695565 47 H 8.270657 8.661518 10.351787 8.615393 6.853900 48 H 7.004953 7.550351 8.521487 6.865154 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185163 6.825063 4.135126 4.807208 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711506 1.466544 9.225502 9.080084 25 C 4.523834 4.143240 7.337629 5.119457 4.774761 26 C 9.087278 9.062016 2.503305 10.448241 10.429216 27 C 8.077993 7.488751 2.473293 9.367056 8.854542 28 C 10.277132 10.048688 3.768772 11.628328 11.426181 29 C 9.392905 8.650056 3.749521 10.663373 10.002925 30 C 10.419171 9.869260 4.258906 11.731111 11.237909 31 C 11.761247 11.082813 5.685943 13.057183 12.439407 32 H 2.761578 3.824062 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617674 5.440106 5.704797 34 H 2.947995 4.202086 4.637303 4.235027 5.204268 35 H 4.566875 3.786215 4.039143 5.583882 4.947044 36 H 3.394649 2.931279 5.316831 4.169759 3.784818 37 H 4.568012 4.564957 4.303040 5.521092 5.514578 38 H 3.952274 2.851351 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694971 7.053578 4.010634 5.209783 43 H 7.539527 8.249240 2.209788 8.884446 9.510190 44 H 5.392089 4.657553 8.076707 5.859173 5.171170 45 H 9.207918 9.452218 2.733507 10.575136 10.796882 46 H 7.318941 6.535617 2.657481 8.560213 7.886837 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732046 8.733681 4.614226 10.944503 10.048955 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878588 2.532867 9.734275 0.000000 25 C 2.085930 7.652772 5.207256 8.105112 0.000000 26 C 8.906062 3.021465 11.032091 1.398743 9.206076 27 C 8.104397 3.763968 9.682229 1.398494 7.991927 28 C 9.983148 4.400942 12.126404 2.417226 10.079476 29 C 9.272632 4.943521 10.907286 2.417659 8.979618 30 C 10.153728 5.204282 12.074611 2.792577 9.980251 31 C 11.406205 6.607972 13.338701 4.219633 11.089621 32 H 4.768569 4.223064 4.824138 5.677384 5.909250 33 H 3.240419 3.776883 6.089427 4.642026 3.879259 34 H 2.643291 4.396712 5.189315 5.919749 4.126104 35 H 6.313293 4.840970 5.711877 4.818376 6.491325 36 H 5.974599 5.788528 4.304077 6.340352 6.423945 37 H 6.864766 4.694052 5.912771 5.331807 7.509857 38 H 3.744703 5.587409 5.047728 5.585466 3.223568 39 H 4.672182 7.181953 3.363874 7.314767 4.223446 40 H 4.584982 8.497379 2.156068 9.953547 5.815337 41 H 5.640008 9.352902 2.136454 9.738873 5.285543 42 H 1.077141 6.814441 4.892901 8.220892 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733566 8.715827 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527880 46 H 7.515267 4.023433 8.777877 2.138731 7.299261 47 H 10.822129 5.060443 13.114496 3.397066 10.976557 48 H 9.635678 5.881501 11.055428 3.397676 9.127242 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976509 6.799535 6.207629 7.024791 34 H 6.917454 6.425270 8.151050 7.736729 8.517272 35 H 6.166102 4.570967 7.090864 5.751024 6.917354 36 H 7.647262 6.265165 8.686717 7.492927 8.623358 37 H 6.512476 5.468155 7.586729 6.707472 7.675698 38 H 6.887037 5.273209 7.747545 6.349491 7.517206 39 H 8.693801 6.914017 9.572506 7.983106 9.260653 40 H 11.119434 10.200991 12.348088 11.524673 12.538542 41 H 11.113132 9.380821 12.035429 10.449422 11.737690 42 H 9.182986 8.602523 10.339681 9.826379 10.637073 43 H 2.913322 4.307050 4.246298 5.305727 5.284606 44 H 9.819658 8.462180 10.591202 9.341098 10.375179 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341747 3.322684 0.000000 34 H 9.886214 2.565253 1.773227 0.000000 35 H 8.152838 3.051509 4.234170 4.681992 0.000000 36 H 9.892015 2.505137 4.715655 4.516771 1.771068 37 H 8.973432 2.479928 4.891428 4.823016 1.768440 38 H 8.688001 4.021712 2.538029 3.479886 3.448042 39 H 10.405966 4.269857 4.487347 4.652020 3.446326 40 H 13.891126 4.515131 6.118418 4.702039 6.468378 41 H 12.874682 5.757678 6.553065 6.206233 5.492556 42 H 11.935964 4.685965 3.633569 2.541752 6.704948 43 H 6.618127 5.157120 4.593347 5.157135 5.899027 44 H 11.396522 6.843620 4.766000 5.174036 7.100781 45 H 4.570971 6.836609 5.865838 6.895579 6.650216 46 H 4.586521 5.539875 4.524887 5.958718 3.686531 47 H 2.666466 8.938911 7.668180 8.969829 8.116809 48 H 2.667199 8.010818 6.718787 8.293298 5.949845 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390654 0.000000 40 H 4.994809 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209645 6.989640 4.556367 5.338331 4.225039 43 H 6.830800 5.667521 6.562435 8.233632 9.334850 44 H 7.100687 8.264437 3.741261 4.581379 6.583574 45 H 7.981687 6.759186 7.385348 9.195618 11.159101 46 H 5.409151 4.819005 4.404705 5.906528 9.444270 47 H 9.681142 8.514749 8.760339 10.623425 13.249251 48 H 7.714035 7.088306 6.465715 7.962747 11.861766 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391719 7.460996 0.000000 44 H 5.482554 4.154861 9.288146 0.000000 45 H 11.553776 9.165582 2.252281 10.218973 0.000000 46 H 8.366595 8.073601 4.772866 7.742056 4.281010 47 H 13.082166 11.133671 4.696170 11.496046 2.449882 48 H 10.389586 10.275640 6.323407 9.379150 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948064983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549824447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1706. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2242 2121. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000624 -0.000003397 -0.000002068 2 9 0.000000366 -0.000003664 -0.000001018 3 9 0.000000264 -0.000000289 -0.000000892 4 8 -0.000000198 0.000001415 0.000000612 5 7 -0.000000859 -0.000001808 0.000003121 6 7 0.000000298 0.000000192 -0.000001421 7 7 -0.000000890 -0.000000257 0.000003924 8 7 -0.000001175 -0.000002598 0.000005309 9 7 -0.000000440 0.000005414 0.000000906 10 6 0.000000065 -0.000000350 -0.000000085 11 6 0.000000506 -0.000000702 -0.000002013 12 6 -0.000000253 -0.000001993 0.000001349 13 6 0.000000093 -0.000000341 -0.000000266 14 6 0.000000788 0.000001048 -0.000003310 15 6 0.000000546 -0.000001052 -0.000001807 16 6 0.000000225 -0.000002001 -0.000000751 17 6 -0.000000047 0.000001341 -0.000000061 18 6 0.000000261 -0.000000586 -0.000001331 19 6 0.000000316 -0.000002022 -0.000000968 20 6 0.000000025 0.000001384 -0.000000231 21 6 -0.000000872 -0.000003129 0.000003727 22 6 0.000000451 -0.000002541 -0.000001547 23 6 0.000000133 -0.000000310 -0.000000723 24 6 0.000000238 0.000000698 -0.000000838 25 6 -0.000001269 -0.000000636 0.000005277 26 6 0.000000191 -0.000000001 -0.000000800 27 6 0.000000014 0.000002618 -0.000000402 28 6 0.000000047 0.000001207 -0.000000335 29 6 -0.000000189 0.000003837 0.000000056 30 6 -0.000000167 0.000003150 0.000000026 31 6 -0.000000094 0.000004465 0.000000440 32 1 0.000000688 -0.000001969 -0.000002574 33 1 -0.000000362 -0.000001697 0.000001712 34 1 -0.000000082 -0.000003384 0.000000741 35 1 0.000000597 0.000002307 -0.000002722 36 1 0.000000810 0.000001344 -0.000003441 37 1 0.000001130 0.000000750 -0.000004680 38 1 -0.000000526 0.000001484 0.000001943 39 1 -0.000000158 0.000002635 0.000000336 40 1 0.000000433 -0.000003335 -0.000001347 41 1 -0.000000072 0.000002693 -0.000000025 42 1 -0.000000578 -0.000004510 0.000002973 43 1 0.000000511 -0.000003469 -0.000001614 44 1 -0.000001584 0.000000378 0.000006352 45 1 0.000000345 -0.000001470 -0.000001221 46 1 -0.000000005 0.000003125 -0.000000344 47 1 0.000000115 0.000000697 -0.000000407 48 1 -0.000000261 0.000005327 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001937 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 0.000000024 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= -1.64D-11 DEPred=-5.21D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 Eigenvalues --- 0.00126 0.00247 0.00306 0.00335 0.00612 Eigenvalues --- 0.00759 0.01018 0.01390 0.01555 0.01599 Eigenvalues --- 0.01837 0.01884 0.01966 0.02122 0.02137 Eigenvalues --- 0.02180 0.02189 0.02206 0.02227 0.02238 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02329 0.02332 0.02355 0.02510 Eigenvalues --- 0.02528 0.02576 0.03158 0.03874 0.04138 Eigenvalues --- 0.04868 0.04965 0.05268 0.05640 0.05680 Eigenvalues --- 0.05778 0.06051 0.06234 0.06505 0.06663 Eigenvalues --- 0.07723 0.08341 0.08578 0.09334 0.12603 Eigenvalues --- 0.14922 0.15328 0.15619 0.15993 0.15998 Eigenvalues --- 0.16002 0.16006 0.16015 0.16022 0.16043 Eigenvalues --- 0.16072 0.16110 0.16204 0.16849 0.17184 Eigenvalues --- 0.18420 0.19960 0.21175 0.22020 0.22312 Eigenvalues --- 0.22825 0.22922 0.23369 0.24108 0.24356 Eigenvalues --- 0.24538 0.24764 0.24966 0.24982 0.25075 Eigenvalues --- 0.25389 0.25912 0.26066 0.27326 0.27666 Eigenvalues --- 0.29257 0.29550 0.29781 0.31618 0.32588 Eigenvalues --- 0.32963 0.33135 0.33977 0.34901 0.34980 Eigenvalues --- 0.35038 0.35109 0.35424 0.35669 0.35893 Eigenvalues --- 0.35941 0.35995 0.36015 0.36061 0.36068 Eigenvalues --- 0.36160 0.36409 0.36507 0.36538 0.36716 Eigenvalues --- 0.37358 0.41900 0.42975 0.43456 0.43603 Eigenvalues --- 0.43973 0.45010 0.45841 0.46329 0.46831 Eigenvalues --- 0.47162 0.47583 0.47910 0.48244 0.48448 Eigenvalues --- 0.49062 0.49421 0.50090 0.50681 0.53174 Eigenvalues --- 0.53729 0.54140 0.56612 0.57009 0.61941 Eigenvalues --- 0.65709 0.66316 1.29299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.49720465D-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= 1.25734095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000713 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 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A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 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2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000007 0.000004 NO Predicted change in Energy=-5.740170D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575605 2.602849 2 9 0 -3.555521 -0.939187 1.736268 3 9 0 -6.925958 -0.954089 -1.501473 4 8 0 -0.782203 0.310125 -1.217514 5 7 0 -2.177657 1.986197 0.806223 6 7 0 1.561672 -1.046291 0.238714 7 7 0 -1.968569 2.726221 -0.303402 8 7 0 -3.789721 3.459426 0.799812 9 7 0 8.652800 0.785413 -1.743772 10 6 0 -1.501965 -0.187025 -0.117409 11 6 0 -0.865046 -1.549578 0.272176 12 6 0 -1.371991 0.812382 1.051560 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773328 -2.476924 -0.936288 15 6 0 0.490029 -1.368826 0.889346 16 6 0 -3.929120 -0.765142 0.447859 17 6 0 -3.408109 -0.224621 -1.795767 18 6 0 2.653995 -0.937606 1.067528 19 6 0 -5.261122 -0.958807 0.142358 20 6 0 -4.735914 -0.409056 -2.155704 21 6 0 -3.272559 2.426771 1.439563 22 6 0 2.394061 -1.187731 2.387600 23 6 0 -5.639508 -0.773207 -1.175255 24 6 0 3.949907 -0.572971 0.485804 25 6 0 -2.960296 3.596858 -0.258817 26 6 0 5.119911 -0.548003 1.251930 27 6 0 4.023260 -0.240635 -0.870647 28 6 0 6.329639 -0.198300 0.684500 29 6 0 5.228525 0.109785 -1.449152 30 6 0 6.390540 0.133380 -0.673017 31 6 0 7.638632 0.493302 -1.263962 32 1 0 -1.521602 -1.989185 1.023959 33 1 0 -0.327884 1.109793 1.131708 34 1 0 -1.694866 0.379528 1.993340 35 1 0 -0.095318 -2.053760 -1.672938 36 1 0 -1.753108 -2.610055 -1.391955 37 1 0 -0.396284 -3.451833 -0.632653 38 1 0 -1.016348 1.248805 -1.307202 39 1 0 -2.679269 0.054695 -2.541715 40 1 0 -5.972493 -1.239930 0.903187 41 1 0 -5.070491 -0.274802 -3.173317 42 1 0 -3.641616 1.975402 2.345265 43 1 0 3.068412 -1.165634 3.226098 44 1 0 -3.080704 4.355174 -1.014040 45 1 0 5.090463 -0.809707 2.300135 46 1 0 3.118769 -0.260761 -1.459935 47 1 0 7.229066 -0.182805 1.282640 48 1 0 5.277256 0.366203 -2.497534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943240 3.364723 6.042938 2.975234 0.000000 6 N 2.557740 5.332898 8.664676 3.074770 4.847745 7 N 5.856308 4.484851 6.289338 2.842637 1.350046 8 N 7.009579 4.503287 5.883113 4.799257 2.183849 9 N 9.330413 12.811245 15.677445 9.461613 11.191209 10 C 3.789588 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153045 6.363436 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281145 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311114 5.653474 19 C 6.516564 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588565 21 C 5.786597 3.390837 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032800 5.785774 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617692 11.062503 5.106272 6.648237 25 C 6.974712 4.991028 6.162937 4.057808 2.083522 26 C 4.695920 8.697742 12.363215 6.455190 7.737915 27 C 4.961597 8.044992 10.990557 4.849343 6.798680 28 C 6.066682 9.968526 13.455874 7.379326 8.784129 29 C 6.276375 9.402484 12.201067 6.018525 7.966126 30 C 6.750103 10.289761 13.386488 7.195551 8.890168 31 C 8.173335 11.677434 14.638259 8.422955 10.142679 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243323 3.870588 7.397826 2.522839 2.072603 34 H 3.182734 2.295023 6.430908 3.338766 2.055169 35 H 4.383059 4.983769 6.920716 2.503433 5.177221 36 H 4.821979 3.978225 5.432550 3.082295 5.112510 37 H 3.909373 4.680379 7.044871 3.826660 5.900493 38 H 5.133783 4.527408 6.309832 0.971590 2.521696 39 H 6.389515 4.478477 4.487106 2.327577 3.897563 40 H 6.933893 2.574146 2.602535 5.817144 4.981774 41 H 8.296693 5.180788 2.588291 4.749392 5.414549 42 H 5.646899 2.978778 5.845187 4.862385 2.124133 43 H 2.443596 6.793185 11.058124 6.062243 6.581115 44 H 7.928750 5.984974 6.573572 4.656923 3.121043 45 H 4.426280 8.665319 12.604263 6.936576 7.929339 46 H 4.887389 7.431159 10.068712 3.949969 6.183561 47 H 6.765479 10.820592 14.446829 8.406794 9.665298 48 H 7.096326 9.881653 12.314777 6.193434 8.313538 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587456 10.892882 12.978308 0.000000 10 C 3.201723 2.956233 4.401332 10.330050 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566758 2.419630 3.593833 10.407259 1.543436 13 C 4.633329 3.283987 4.146959 11.748502 1.526391 14 C 2.979860 5.376045 6.881346 10.007335 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501962 4.074037 4.241495 12.865154 2.558287 17 C 5.432585 3.606508 4.522704 12.103239 2.540017 18 C 1.375469 6.055673 7.805577 6.845280 4.386279 19 C 6.824035 4.961758 4.702983 14.149099 3.846347 20 C 6.767488 4.573750 4.959386 13.448201 3.829148 21 C 6.072395 2.197268 1.320271 12.451580 3.520098 22 C 2.308807 6.449268 7.896601 7.754569 4.738724 23 C 7.343765 5.146059 5.023722 14.388279 4.310675 24 C 2.447193 6.821721 8.732736 5.378979 5.498703 25 C 6.500351 1.320424 1.351861 12.040486 4.057647 26 C 3.733090 7.961542 9.779849 4.820117 6.771605 27 C 2.817655 6.710143 8.804746 4.821593 5.576589 28 C 4.863263 8.853758 10.760748 3.501610 7.872560 29 C 4.198954 7.743167 9.879610 3.502704 6.867396 30 C 5.053795 8.759803 10.810621 2.586403 7.918522 31 C 6.446536 9.909940 11.986005 1.159346 9.237312 32 H 3.318469 4.919016 5.906095 10.903081 2.133281 33 H 3.002758 2.713712 4.197052 9.435374 2.149534 34 H 3.964431 3.294982 3.911355 11.009311 2.193959 35 H 2.723054 5.313466 7.082254 9.197581 2.807672 36 H 4.011509 5.450433 6.766848 10.951525 2.749294 37 H 3.221724 6.383482 7.831530 10.053595 3.485251 38 H 3.781998 2.024129 4.125282 9.690085 1.926924 39 H 5.189271 3.556992 4.898071 11.383605 2.705870 40 H 7.565888 5.763474 5.182580 15.000253 4.704875 41 H 7.498182 5.183095 5.600945 13.838221 4.699006 42 H 6.375138 3.221530 2.147717 13.011109 3.913945 43 H 3.347980 7.278399 8.620443 7.726032 5.746744 44 H 7.231658 2.096506 2.143625 12.286205 4.891619 45 H 4.093629 8.313310 9.966651 5.620305 7.049281 46 H 2.434547 6.011708 8.165383 5.639197 4.812379 47 H 5.827070 9.776219 11.615190 3.481900 8.842571 48 H 4.825738 7.930061 10.131662 3.483991 7.206170 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389906 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813935 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372742 22 C 3.902273 4.468625 6.135049 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528281 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635932 8.274188 6.575659 4.716039 27 C 5.187958 5.823441 7.003804 5.292688 4.105375 28 C 7.332084 7.776331 9.373388 7.633559 5.959289 29 C 6.545843 7.093237 8.268661 6.555634 5.487094 30 C 7.507947 7.980734 9.375639 7.629155 6.285987 31 C 8.879505 9.308855 10.672518 8.926964 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715227 1.085616 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734433 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334676 6.778896 8.536800 6.902035 4.844268 46 H 4.531229 5.256061 6.165905 4.509324 3.695565 47 H 8.270656 8.661523 10.351789 8.615389 6.853900 48 H 7.004953 7.550339 8.521483 6.865160 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185165 6.825063 4.135125 4.807210 22 C 6.627504 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711506 1.466544 9.225502 9.080084 25 C 4.523832 4.143241 7.337630 5.119455 4.774761 26 C 9.087279 9.062018 2.503305 10.448241 10.429217 27 C 8.077990 7.488748 2.473293 9.367053 8.854539 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392902 8.650053 3.749521 10.663371 10.002922 30 C 10.419170 9.869259 4.258906 11.731110 11.237909 31 C 11.761246 11.082812 5.685943 13.057182 12.439407 32 H 2.761578 3.824061 4.306196 3.977801 4.789454 33 H 4.117272 4.454049 3.617674 5.440106 5.704797 34 H 2.947995 4.202086 4.637301 4.235028 5.204269 35 H 4.566875 3.786215 4.039143 5.583882 4.947044 36 H 3.394650 2.931278 5.316831 4.169760 3.784817 37 H 4.568013 4.564956 4.303040 5.521092 5.514577 38 H 3.952273 2.851351 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345653 4.694973 7.053577 4.010634 5.209784 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657554 8.076709 5.859170 5.171171 45 H 9.207921 9.452221 2.733507 10.575138 10.796885 46 H 7.318936 6.535612 2.657481 8.560209 7.886833 47 H 11.204513 11.073746 4.641905 12.566114 12.451271 48 H 9.732042 8.733677 4.614226 10.944500 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878587 2.532867 9.734275 0.000000 25 C 2.085930 7.652775 5.207255 8.105113 0.000000 26 C 8.906067 3.021465 11.032092 1.398743 9.206084 27 C 8.104388 3.763967 9.682226 1.398494 7.991918 28 C 9.983152 4.400942 12.126405 2.417226 10.079483 29 C 9.272622 4.943521 10.907284 2.417659 8.979608 30 C 10.153725 5.204282 12.074610 2.792577 9.980250 31 C 11.406202 6.607972 13.338700 4.219634 11.089619 32 H 4.768568 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776886 6.089427 4.642024 3.879259 34 H 2.643291 4.396711 5.189316 5.919746 4.126104 35 H 6.313293 4.840969 5.711878 4.818377 6.491326 36 H 5.974599 5.788528 4.304077 6.340353 6.423945 37 H 6.864766 4.694051 5.912770 5.331808 7.509857 38 H 3.744704 5.587411 5.047728 5.585466 3.223569 39 H 4.672184 7.181953 3.363874 7.314767 4.223448 40 H 4.584980 8.497379 2.156068 9.953546 5.815333 41 H 5.640010 9.352902 2.136454 9.738873 5.285545 42 H 1.077141 6.814441 4.892902 8.220890 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501060 5.733564 8.715828 1.076988 45 H 9.008636 2.724176 11.278828 2.156086 9.527895 46 H 7.515250 4.023432 8.777874 2.138731 7.299243 47 H 10.822137 5.060443 13.114497 3.397066 10.976568 48 H 9.635663 5.881501 11.055424 3.397676 9.127226 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695719 4.976498 6.799538 6.207619 7.024788 34 H 6.917455 6.425262 8.151051 7.736721 8.517268 35 H 6.166099 4.570971 7.090862 5.751027 6.917354 36 H 7.647259 6.265168 8.686715 7.492930 8.623359 37 H 6.512472 5.468163 7.586726 6.707479 7.675700 38 H 6.887042 5.273202 7.747549 6.349484 7.517204 39 H 8.693803 6.914014 9.572507 7.983103 9.260652 40 H 11.119434 10.200988 12.348088 11.524671 12.538541 41 H 11.113134 9.380819 12.035429 10.449420 11.737689 42 H 9.182990 8.602513 10.339683 9.826369 10.637069 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819667 8.462171 10.591210 9.341089 10.375178 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341743 3.322684 0.000000 34 H 9.886210 2.565253 1.773227 0.000000 35 H 8.152838 3.051509 4.234169 4.681991 0.000000 36 H 9.892016 2.505137 4.715655 4.516772 1.771068 37 H 8.973434 2.479927 4.891428 4.823016 1.768440 38 H 8.687999 4.021712 2.538029 3.479887 3.448042 39 H 10.405965 4.269856 4.487347 4.652021 3.446326 40 H 13.891125 4.515130 6.118418 4.702040 6.468378 41 H 12.874681 5.757677 6.553065 6.206234 5.492556 42 H 11.935960 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593350 5.157135 5.899026 44 H 11.396521 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836608 5.865849 6.895585 6.650211 46 H 4.586521 5.539876 4.524870 5.958705 3.686539 47 H 2.666466 8.938911 7.668187 8.969832 8.116805 48 H 2.667199 8.010819 6.718773 8.293287 5.949851 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390654 0.000000 40 H 4.994810 6.192368 5.970176 4.938494 0.000000 41 H 4.430766 6.196507 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338333 4.225038 43 H 6.830799 5.667520 6.562438 8.233633 9.334849 44 H 7.100687 8.264437 3.741262 4.581382 6.583570 45 H 7.981682 6.759177 7.385357 9.195621 11.159102 46 H 5.409158 4.819018 4.404692 5.906522 9.444266 47 H 9.681139 8.514744 8.760345 10.623428 13.249252 48 H 7.714041 7.088317 6.465703 7.962743 11.861763 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482555 4.154861 9.288150 0.000000 45 H 11.553778 9.165592 2.252284 10.218989 0.000000 46 H 8.366591 8.073585 4.772865 7.742038 4.281010 47 H 13.082168 11.133677 4.696171 11.496059 2.449883 48 H 10.389583 10.275626 6.323406 9.379133 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948687924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550447376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3287 2939. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 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 0.000000616 -0.000003383 -0.000002098 2 9 0.000000357 -0.000003673 -0.000001031 3 9 0.000000264 -0.000000287 -0.000000892 4 8 -0.000000184 0.000001425 0.000000626 5 7 -0.000000716 -0.000001946 0.000003130 6 7 0.000000326 0.000000216 -0.000001366 7 7 -0.000000949 -0.000000263 0.000003966 8 7 -0.000001183 -0.000002533 0.000005186 9 7 -0.000000390 0.000005434 0.000000885 10 6 0.000000052 -0.000000349 -0.000000086 11 6 0.000000499 -0.000000686 -0.000001981 12 6 -0.000000247 -0.000001966 0.000001328 13 6 0.000000087 -0.000000340 -0.000000270 14 6 0.000000788 0.000001034 -0.000003304 15 6 0.000000497 -0.000001096 -0.000001822 16 6 0.000000205 -0.000002007 -0.000000726 17 6 -0.000000060 0.000001342 -0.000000072 18 6 0.000000311 -0.000000585 -0.000001304 19 6 0.000000327 -0.000002019 -0.000000979 20 6 0.000000009 0.000001382 -0.000000219 21 6 -0.000000844 -0.000003056 0.000003625 22 6 0.000000480 -0.000002536 -0.000001611 23 6 0.000000150 -0.000000311 -0.000000726 24 6 0.000000194 0.000000688 -0.000000843 25 6 -0.000001331 -0.000000585 0.000005345 26 6 0.000000219 0.000000023 -0.000000829 27 6 0.000000032 0.000002610 -0.000000393 28 6 0.000000069 0.000001237 -0.000000384 29 6 -0.000000149 0.000003816 0.000000083 30 6 -0.000000140 0.000003149 0.000000043 31 6 -0.000000242 0.000004414 0.000000505 32 1 0.000000696 -0.000001960 -0.000002585 33 1 -0.000000361 -0.000001700 0.000001716 34 1 -0.000000089 -0.000003393 0.000000750 35 1 0.000000609 0.000002312 -0.000002736 36 1 0.000000808 0.000001343 -0.000003443 37 1 0.000001131 0.000000752 -0.000004683 38 1 -0.000000534 0.000001475 0.000001947 39 1 -0.000000152 0.000002643 0.000000335 40 1 0.000000432 -0.000003338 -0.000001347 41 1 -0.000000073 0.000002697 -0.000000025 42 1 -0.000000605 -0.000004550 0.000003050 43 1 0.000000512 -0.000003463 -0.000001619 44 1 -0.000001576 0.000000346 0.000006383 45 1 0.000000340 -0.000001446 -0.000001198 46 1 -0.000000002 0.000003105 -0.000000351 47 1 0.000000080 0.000000720 -0.000000416 48 1 -0.000000261 0.000005307 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000001936 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 0.000000028 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= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 Eigenvalues --- 0.00131 0.00224 0.00307 0.00338 0.00609 Eigenvalues --- 0.00778 0.01017 0.01390 0.01557 0.01599 Eigenvalues --- 0.01844 0.01883 0.01967 0.02122 0.02138 Eigenvalues --- 0.02180 0.02189 0.02205 0.02226 0.02239 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02330 0.02359 0.02514 Eigenvalues --- 0.02530 0.02575 0.03172 0.03858 0.04136 Eigenvalues --- 0.04846 0.04974 0.05261 0.05638 0.05681 Eigenvalues --- 0.05779 0.06044 0.06228 0.06519 0.06756 Eigenvalues --- 0.07714 0.08348 0.08567 0.09345 0.12584 Eigenvalues --- 0.14928 0.15304 0.15606 0.15994 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16021 0.16043 Eigenvalues --- 0.16064 0.16091 0.16205 0.16837 0.17179 Eigenvalues --- 0.18465 0.20046 0.21014 0.22003 0.22322 Eigenvalues --- 0.22736 0.22953 0.23375 0.24116 0.24267 Eigenvalues --- 0.24534 0.24756 0.24960 0.24982 0.25066 Eigenvalues --- 0.25369 0.25883 0.26026 0.27390 0.27613 Eigenvalues --- 0.29238 0.29550 0.29786 0.31547 0.32550 Eigenvalues --- 0.32861 0.33118 0.33911 0.34930 0.34980 Eigenvalues --- 0.35040 0.35114 0.35427 0.35658 0.35885 Eigenvalues --- 0.35941 0.35989 0.36013 0.36060 0.36066 Eigenvalues --- 0.36158 0.36402 0.36501 0.36542 0.36740 Eigenvalues --- 0.37282 0.41854 0.42979 0.43367 0.43582 Eigenvalues --- 0.43986 0.45011 0.45827 0.46356 0.46841 Eigenvalues --- 0.47176 0.47546 0.47848 0.48231 0.48454 Eigenvalues --- 0.49055 0.49421 0.49953 0.50524 0.53148 Eigenvalues --- 0.53742 0.53948 0.56600 0.56970 0.61949 Eigenvalues --- 0.65617 0.66402 1.29154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.99091009D-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= 1.30728593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006219 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.255595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575572 2.602844 2 9 0 -3.555527 -0.939229 1.736254 3 9 0 -6.925950 -0.954092 -1.501502 4 8 0 -0.782205 0.310160 -1.217492 5 7 0 -2.177683 1.986191 0.806260 6 7 0 1.561679 -1.046286 0.238705 7 7 0 -1.968584 2.726239 -0.303349 8 7 0 -3.789763 3.459403 0.799848 9 7 0 8.652827 0.785337 -1.743791 10 6 0 -1.501969 -0.187012 -0.117399 11 6 0 -0.865040 -1.549566 0.272167 12 6 0 -1.372011 0.812378 1.051585 13 6 0 -2.968245 -0.396562 -0.486172 14 6 0 -0.773319 -2.476895 -0.936308 15 6 0 0.490035 -1.368812 0.889338 16 6 0 -3.929122 -0.765162 0.447846 17 6 0 -3.408106 -0.224588 -1.795765 18 6 0 2.654000 -0.937591 1.067520 19 6 0 -5.261120 -0.958832 0.142335 20 6 0 -4.735908 -0.409026 -2.155712 21 6 0 -3.272600 2.426742 1.439588 22 6 0 2.394063 -1.187700 2.387595 23 6 0 -5.639503 -0.773206 -1.175275 24 6 0 3.949916 -0.572970 0.485795 25 6 0 -2.960322 3.596863 -0.258764 26 6 0 5.119903 -0.547907 1.251945 27 6 0 4.023292 -0.240746 -0.870682 28 6 0 6.329635 -0.198224 0.684512 29 6 0 5.228561 0.109653 -1.449190 30 6 0 6.390559 0.133341 -0.673032 31 6 0 7.638656 0.493242 -1.263980 32 1 0 -1.521591 -1.989187 1.023946 33 1 0 -0.327906 1.109795 1.131745 34 1 0 -1.694889 0.379510 1.993358 35 1 0 -0.095317 -2.053716 -1.672956 36 1 0 -1.753099 -2.610031 -1.391972 37 1 0 -0.396264 -3.451805 -0.632687 38 1 0 -1.016350 1.248842 -1.307163 39 1 0 -2.679265 0.054749 -2.541705 40 1 0 -5.972493 -1.239977 0.903156 41 1 0 -5.070482 -0.274753 -3.173323 42 1 0 -3.641667 1.975354 2.345277 43 1 0 3.068412 -1.165600 3.226094 44 1 0 -3.080726 4.355192 -1.013975 45 1 0 5.090438 -0.809515 2.300173 46 1 0 3.118815 -0.260942 -1.459989 47 1 0 7.229048 -0.182654 1.282671 48 1 0 5.277309 0.365982 -2.497593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524660 4.239918 6.278901 0.000000 5 N 4.943213 3.364733 6.042936 2.975233 0.000000 6 N 2.557740 5.332909 8.664680 3.074776 4.847769 7 N 5.856274 4.484866 6.289347 2.842637 1.350046 8 N 7.009556 4.503297 5.883097 4.799250 2.183849 9 N 9.330415 12.811274 15.677456 9.461639 11.191280 10 C 3.789572 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123264 6.343116 2.384225 3.809182 12 C 3.546199 2.881777 6.362776 2.397667 1.444690 13 C 4.969316 2.361899 4.123732 2.411028 2.823629 14 C 3.953806 4.153034 6.363430 2.801218 4.992787 15 C 1.744155 4.155524 7.802880 2.979307 4.287151 16 C 5.207230 1.352726 3.580033 3.719242 3.281150 17 C 6.196123 3.606606 3.604718 2.741480 3.629328 18 C 2.534165 6.245433 9.918447 4.311110 5.653488 19 C 6.516565 2.334526 2.339633 4.849759 4.315269 20 C 7.348905 4.101441 2.349760 4.126652 4.588558 21 C 5.786577 3.390843 5.781610 4.212133 1.339416 22 C 1.711089 5.990292 10.101598 5.032784 5.785764 23 C 7.458877 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617708 11.062508 5.106278 6.648269 25 C 6.974682 4.991042 6.162938 4.057804 2.083522 26 C 4.695919 8.697745 12.363212 6.455174 7.737896 27 C 4.961599 8.045029 10.990573 4.849389 6.798784 28 C 6.066681 9.968534 13.455873 7.379318 8.784130 29 C 6.276378 9.402522 12.201083 6.018571 7.966235 30 C 6.750104 10.289786 13.386497 7.195571 8.890227 31 C 8.173336 11.677461 14.638269 8.422979 10.142746 32 H 2.790244 2.397225 6.054453 3.295108 4.035032 33 H 3.243286 3.870590 7.397824 2.522839 2.072603 34 H 3.182716 2.295026 6.430905 3.338766 2.055169 35 H 4.383071 4.983758 6.920702 2.503432 5.177220 36 H 4.821988 3.978206 5.432542 3.082304 5.112509 37 H 3.909394 4.680370 7.044871 3.826660 5.900493 38 H 5.133752 4.527412 6.309838 0.971590 2.521693 39 H 6.389507 4.478478 4.487105 2.327577 3.897553 40 H 6.933896 2.574146 2.602536 5.817144 4.981780 41 H 8.296690 5.180788 2.588291 4.749392 5.414539 42 H 5.646888 2.978779 5.845159 4.862378 2.124133 43 H 2.443595 6.793190 11.058127 6.062225 6.581101 44 H 7.928718 5.984989 6.573579 4.656920 3.121043 45 H 4.426278 8.665307 12.604254 6.936539 7.929271 46 H 4.887394 7.431210 10.068738 3.950053 6.183719 47 H 6.765478 10.820591 14.446823 8.406774 9.665270 48 H 7.096329 9.881701 12.314801 6.193503 8.313689 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018123 2.251947 0.000000 9 N 7.587457 10.892949 12.978396 0.000000 10 C 3.201734 2.956237 4.401328 10.330077 0.000000 11 C 2.478584 4.453261 5.824279 10.005282 1.553703 12 C 3.566784 2.419630 3.593833 10.407317 1.543436 13 C 4.633336 3.283996 4.146951 11.748523 1.526391 14 C 2.979852 5.376049 6.881338 10.007318 2.538722 15 C 1.294515 4.923083 6.452623 8.843354 2.525519 16 C 5.501970 4.074050 4.241495 12.865176 2.558287 17 C 5.432589 3.606509 4.522683 12.103254 2.540016 18 C 1.375469 6.055677 7.805594 6.845282 4.386284 19 C 6.824041 4.961771 4.702979 14.149118 3.846347 20 C 6.767491 4.573753 4.959362 13.448212 3.829147 21 C 6.072422 2.197268 1.320270 12.451664 3.520093 22 C 2.308807 6.449247 7.896595 7.754570 4.738716 23 C 7.343769 5.146068 5.023707 14.388293 4.310674 24 C 2.447194 6.821743 8.732772 5.378980 5.498715 25 C 6.500370 1.320424 1.351861 12.040565 4.057646 26 C 3.733094 7.961508 9.779829 4.820118 6.771597 27 C 2.817653 6.710249 8.804862 4.821594 5.576632 28 C 4.863265 8.853744 10.760750 3.501610 7.872560 29 C 4.198953 7.743279 9.879735 3.502704 6.867439 30 C 5.053797 8.759855 10.810690 2.586403 7.918545 31 C 6.446538 9.910002 11.986085 1.159346 9.237338 32 H 3.318468 4.919020 5.906095 10.903080 2.133281 33 H 3.002789 2.713707 4.197054 9.435441 2.149534 34 H 3.964460 3.294983 3.911356 11.009369 2.193960 35 H 2.723050 5.313465 7.082243 9.197569 2.807670 36 H 4.011504 5.450441 6.766838 10.951512 2.749295 37 H 3.221705 6.383484 7.831525 10.053555 3.485251 38 H 3.782004 2.024128 4.125276 9.690122 1.926925 39 H 5.189275 3.556987 4.898045 11.383617 2.705870 40 H 7.565895 5.763489 5.182582 15.000274 4.704875 41 H 7.498184 5.183095 5.600915 13.838228 4.699006 42 H 6.375168 3.221530 2.147716 13.011195 3.913938 43 H 3.347980 7.278372 8.620434 7.726035 5.746735 44 H 7.231674 2.096507 2.143625 12.286283 4.891620 45 H 4.093635 8.313223 9.966574 5.620304 7.049255 46 H 2.434543 6.011879 8.165554 5.639197 4.812448 47 H 5.827074 9.776172 11.615157 3.481900 8.842560 48 H 4.825736 7.930226 10.131839 3.483992 7.206229 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057468 0.000000 15 C 1.499933 2.872478 3.846686 2.481309 0.000000 16 C 3.167767 3.064629 1.389799 3.847728 4.481992 17 C 3.535406 3.650807 1.392152 3.571226 4.869756 18 C 3.659337 4.389922 5.858013 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858843 5.813939 20 C 4.709463 4.805662 2.431492 4.633049 6.124050 21 C 4.792728 2.523679 3.431068 5.994744 5.372749 22 C 3.902273 4.468618 6.135045 4.768926 2.429588 23 C 5.049091 5.067985 2.784303 5.161338 6.495276 24 C 4.917640 5.528311 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999902 6.490962 6.154757 26 C 6.146773 6.635922 8.274182 6.575675 4.716041 27 C 5.187957 5.823528 7.003835 5.292650 4.105375 28 C 7.332087 7.776336 9.373388 7.633567 5.959292 29 C 6.545843 7.093325 8.268693 6.555597 5.487094 30 C 7.507949 7.980783 9.375656 7.629141 6.285988 31 C 8.879508 9.308910 10.672538 8.926948 7.694595 32 H 1.090641 2.805692 2.628635 2.154151 2.109414 33 H 2.845978 1.088594 3.443567 4.164083 2.621314 34 H 2.715231 1.085616 2.893405 4.194197 3.008219 35 H 2.151777 4.155426 3.522546 1.086930 2.716078 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727809 38 H 3.216872 2.425014 2.681655 3.752028 3.734424 39 H 3.712562 3.898032 2.124242 3.552345 4.882934 40 H 5.155586 5.039705 3.415712 5.651991 6.463826 41 H 5.584111 5.719300 3.413944 5.321586 6.972913 42 H 4.942925 2.859631 3.754542 6.230469 5.511276 43 H 4.934081 5.325246 7.128363 5.814119 3.485650 44 H 6.436583 4.442722 4.782300 7.211628 7.009790 45 H 6.334683 6.778846 8.536781 6.902073 4.844273 46 H 4.531227 5.256191 6.165955 4.509256 3.695564 47 H 8.270661 8.661507 10.351780 8.615410 6.853903 48 H 7.004952 7.550456 8.521528 6.865104 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614471 6.742100 0.000000 19 C 1.380241 2.780110 7.969037 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406292 4.185144 6.825084 4.135116 4.807186 22 C 6.627505 7.217565 1.368473 7.980940 8.490256 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881473 7.711510 1.466544 9.225511 9.080087 25 C 4.523841 4.143233 7.337638 5.119464 4.774753 26 C 9.087278 9.062009 2.503306 10.448241 10.429210 27 C 8.078020 7.488772 2.473293 9.367079 8.854558 28 C 10.277136 10.048685 3.768773 11.628331 11.426178 29 C 9.392934 8.650078 3.749522 10.663397 10.002942 30 C 10.419189 9.869270 4.258907 11.731126 11.237917 31 C 11.761267 11.082825 5.685945 13.057200 12.439417 32 H 2.761581 3.824071 4.306196 3.977807 4.789464 33 H 4.117273 4.454046 3.617691 5.440106 5.704794 34 H 2.947995 4.202083 4.637324 4.235026 5.204264 35 H 4.566862 3.786206 4.039145 5.583868 4.947033 36 H 3.394635 2.931285 5.316831 4.169745 3.784820 37 H 4.568007 4.564961 4.303032 5.521087 5.514582 38 H 3.952279 2.851355 4.887850 4.999295 4.159768 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633356 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345640 4.694948 7.053605 4.010615 5.209754 43 H 7.539528 8.249234 2.209788 8.884449 9.510186 44 H 5.392099 4.657549 8.076712 5.859183 5.171167 45 H 9.207907 9.452201 2.733508 10.575128 10.796869 46 H 7.318981 6.535653 2.657482 8.560246 7.886864 47 H 11.204508 11.073733 4.641905 12.566110 12.451260 48 H 9.732084 8.733714 4.614226 10.944535 10.048981 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762290 8.797956 0.000000 24 C 7.878626 2.532867 9.734280 0.000000 25 C 2.085930 7.652758 5.207256 8.105139 0.000000 26 C 8.906057 3.021463 11.032088 1.398743 9.206052 27 C 8.104498 3.763971 9.682246 1.398494 7.992030 28 C 9.983161 4.400941 12.126404 2.417226 10.079472 29 C 9.272739 4.943524 10.907305 2.417659 8.979730 30 C 10.153793 5.204284 12.074621 2.792578 9.980310 31 C 11.406279 6.607974 13.338713 4.219635 11.089691 32 H 4.768566 4.223064 4.824145 5.677383 5.909252 33 H 3.240422 3.776872 6.089425 4.642060 3.879257 34 H 2.643292 4.396714 5.189313 5.919780 4.126105 35 H 6.313285 4.840978 5.711864 4.818374 6.491320 36 H 5.974588 5.788532 4.304070 6.340348 6.423946 37 H 6.864761 4.694060 5.912770 5.331789 7.509856 38 H 3.744698 5.587386 5.047734 5.585472 3.223565 39 H 4.672162 7.181945 3.363874 7.314768 4.223433 40 H 4.584976 8.497384 2.156069 9.953557 5.815347 41 H 5.639983 9.352898 2.136454 9.738874 5.285531 42 H 1.077141 6.814450 4.892874 8.220935 3.142381 43 H 7.503663 1.076251 9.764927 2.938962 8.436286 44 H 3.126614 8.501038 5.733570 8.715849 1.076988 45 H 9.008572 2.724171 11.278816 2.156087 9.527805 46 H 7.515410 4.023438 8.777904 2.138731 7.299418 47 H 10.822115 5.060440 13.114490 3.397067 10.976522 48 H 9.635822 5.881505 11.055454 3.397677 9.127404 26 27 28 29 30 26 C 0.000000 27 C 2.408827 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799906 6.114932 8.060057 7.489065 8.365823 33 H 5.695704 4.976605 6.799543 6.207724 7.024846 34 H 6.917455 6.425343 8.151063 7.736803 8.517318 35 H 6.166119 4.570934 7.090875 5.750993 6.917345 36 H 7.647275 6.265138 8.686725 7.492900 8.623349 37 H 6.512492 5.468090 7.586733 6.707407 7.675667 38 H 6.887012 5.273270 7.747532 6.349554 7.517231 39 H 8.693791 6.914037 9.572500 7.983127 9.260660 40 H 11.119435 10.201013 12.348093 11.524697 12.538557 41 H 11.113125 9.380833 12.035423 10.449435 11.737694 42 H 9.182991 8.602621 10.339702 9.826483 10.637141 43 H 2.913318 4.307055 4.246296 5.305733 5.284609 44 H 9.819628 8.462284 10.591192 9.341213 10.375236 45 H 1.080781 3.393615 2.125945 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341807 3.322680 0.000000 34 H 9.886265 2.565252 1.773228 0.000000 35 H 8.152827 3.051508 4.234176 4.681995 0.000000 36 H 9.892004 2.505136 4.715658 4.516769 1.771068 37 H 8.973397 2.479929 4.891430 4.823019 1.768440 38 H 8.688033 4.021713 2.538023 3.479884 3.448041 39 H 10.405977 4.269866 4.487343 4.652017 3.446322 40 H 13.891144 4.515133 6.118418 4.702039 6.468363 41 H 12.874688 5.757688 6.553061 6.206229 5.492547 42 H 11.936041 4.685961 3.633574 2.541753 6.704938 43 H 6.618130 5.157119 4.593332 5.157135 5.899036 44 H 11.396592 6.843623 4.765998 5.174036 7.100776 45 H 4.570971 6.836616 5.865785 6.895548 6.650252 46 H 4.586521 5.539868 4.525030 5.958820 3.686467 47 H 2.666467 8.938914 7.668165 8.969825 8.116830 48 H 2.667200 8.010812 6.718913 8.293393 5.949796 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929490 4.789102 0.000000 39 H 3.046428 4.599170 2.390656 0.000000 40 H 4.994791 6.192360 5.970183 4.938495 0.000000 41 H 4.430774 6.196515 4.715918 2.495081 4.285203 42 H 6.209628 6.989633 4.556362 5.338308 4.225023 43 H 6.830804 5.667530 6.562410 8.233623 9.334855 44 H 7.100691 8.264437 3.741260 4.581369 6.583588 45 H 7.981717 6.759236 7.385294 9.195598 11.159095 46 H 5.409103 4.818901 4.404814 5.906564 9.444302 47 H 9.681160 8.514771 8.760308 10.623412 13.249250 48 H 7.713993 7.088215 6.465810 7.962781 11.861797 41 42 43 44 45 41 H 0.000000 42 H 6.128576 0.000000 43 H 10.391715 7.461005 0.000000 44 H 5.482546 4.154860 9.288123 0.000000 45 H 11.553762 9.165544 2.252269 10.218890 0.000000 46 H 8.366617 8.073735 4.772874 7.742218 4.281011 47 H 13.082156 11.133668 4.696165 11.496002 2.449881 48 H 10.389606 10.275777 6.323414 9.379321 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939803096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541562504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3476. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3476. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000572 -0.000003416 -0.000002111 2 9 0.000000335 -0.000003696 -0.000001117 3 9 0.000000375 -0.000000280 -0.000000819 4 8 -0.000000083 0.000001396 0.000000634 5 7 -0.000000534 -0.000002041 0.000002835 6 7 0.000000390 0.000000249 -0.000001472 7 7 -0.000000960 -0.000000399 0.000003994 8 7 -0.000001126 -0.000002386 0.000005072 9 7 -0.000000282 0.000005405 0.000000815 10 6 0.000000165 -0.000000210 -0.000000172 11 6 0.000000468 -0.000000655 -0.000001934 12 6 -0.000000272 -0.000001719 0.000001438 13 6 0.000000009 -0.000000316 -0.000000191 14 6 0.000000782 0.000000915 -0.000003362 15 6 0.000000450 -0.000001078 -0.000001710 16 6 0.000000045 -0.000002064 -0.000000647 17 6 -0.000000068 0.000001291 -0.000000101 18 6 0.000000143 -0.000000676 -0.000001314 19 6 0.000000625 -0.000001967 -0.000000822 20 6 -0.000000001 0.000001355 -0.000000189 21 6 -0.000000867 -0.000003053 0.000003869 22 6 0.000000589 -0.000002487 -0.000001593 23 6 -0.000000057 -0.000000304 -0.000000981 24 6 0.000000328 0.000000708 -0.000000723 25 6 -0.000001473 -0.000000604 0.000005463 26 6 0.000000190 -0.000000027 -0.000000781 27 6 0.000000018 0.000002675 -0.000000543 28 6 0.000000109 0.000001185 -0.000000311 29 6 -0.000000231 0.000003851 0.000000051 30 6 -0.000000051 0.000003116 0.000000007 31 6 -0.000000450 0.000004486 0.000000643 32 1 0.000000610 -0.000001956 -0.000002566 33 1 -0.000000422 -0.000001680 0.000001783 34 1 -0.000000048 -0.000003449 0.000000642 35 1 0.000000631 0.000002326 -0.000002758 36 1 0.000000860 0.000001369 -0.000003404 37 1 0.000001119 0.000000769 -0.000004683 38 1 -0.000000612 0.000001442 0.000001927 39 1 -0.000000160 0.000002643 0.000000365 40 1 0.000000378 -0.000003332 -0.000001359 41 1 -0.000000074 0.000002687 -0.000000051 42 1 -0.000000614 -0.000004607 0.000003046 43 1 0.000000534 -0.000003459 -0.000001641 44 1 -0.000001524 0.000000316 0.000006356 45 1 0.000000329 -0.000001494 -0.000001251 46 1 0.000000029 0.000003147 -0.000000324 47 1 0.000000091 0.000000682 -0.000000428 48 1 -0.000000270 0.000005344 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001939 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 0.000000056 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= -6.82D-12 DEPred=-2.26D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00135 0.00245 0.00297 0.00337 0.00613 Eigenvalues --- 0.00787 0.01019 0.01392 0.01565 0.01598 Eigenvalues --- 0.01845 0.01886 0.01968 0.02122 0.02138 Eigenvalues --- 0.02180 0.02187 0.02204 0.02227 0.02239 Eigenvalues --- 0.02242 0.02249 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02329 0.02338 0.02356 0.02516 Eigenvalues --- 0.02531 0.02575 0.03165 0.03855 0.04129 Eigenvalues --- 0.04859 0.04982 0.05235 0.05638 0.05680 Eigenvalues --- 0.05779 0.06040 0.06229 0.06462 0.06699 Eigenvalues --- 0.07687 0.08366 0.08737 0.09324 0.12531 Eigenvalues --- 0.14837 0.15289 0.15628 0.15990 0.15998 Eigenvalues --- 0.16001 0.16006 0.16014 0.16021 0.16045 Eigenvalues --- 0.16066 0.16088 0.16206 0.16822 0.17178 Eigenvalues --- 0.18423 0.19990 0.20948 0.22004 0.22285 Eigenvalues --- 0.22753 0.22902 0.23377 0.24094 0.24239 Eigenvalues --- 0.24524 0.24763 0.24955 0.24981 0.25074 Eigenvalues --- 0.25418 0.25911 0.25988 0.27339 0.27627 Eigenvalues --- 0.29236 0.29538 0.29763 0.31643 0.32541 Eigenvalues --- 0.32955 0.33100 0.33949 0.34932 0.34981 Eigenvalues --- 0.35039 0.35108 0.35431 0.35655 0.35879 Eigenvalues --- 0.35941 0.35989 0.36013 0.36059 0.36074 Eigenvalues --- 0.36156 0.36406 0.36503 0.36542 0.36757 Eigenvalues --- 0.37236 0.41846 0.42975 0.43352 0.43635 Eigenvalues --- 0.44058 0.44975 0.45826 0.46347 0.46740 Eigenvalues --- 0.47193 0.47539 0.47780 0.48218 0.48462 Eigenvalues --- 0.49047 0.49325 0.49957 0.50489 0.53112 Eigenvalues --- 0.53756 0.53968 0.56555 0.56954 0.61970 Eigenvalues --- 0.65723 0.66389 1.29146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.79471352D-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: 0.44498 0.55502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003666 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 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 -0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86563 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 -0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 -0.00000 0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 -0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 -0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 -0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13656 0.00000 -0.00000 0.00000 -0.00000 3.13656 D5 -2.88131 -0.00000 -0.00001 -0.00000 -0.00001 -2.88132 D6 -0.80443 -0.00000 -0.00001 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-0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 -0.00000 0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.023318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575596 2.602844 2 9 0 -3.555522 -0.939202 1.736263 3 9 0 -6.925957 -0.954089 -1.501480 4 8 0 -0.782204 0.310138 -1.217510 5 7 0 -2.177665 1.986194 0.806236 6 7 0 1.561674 -1.046289 0.238708 7 7 0 -1.968579 2.726225 -0.303386 8 7 0 -3.789731 3.459421 0.799834 9 7 0 8.652812 0.785387 -1.743774 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865044 -1.549574 0.272169 12 6 0 -1.371997 0.812380 1.051567 13 6 0 -2.968245 -0.396566 -0.486173 14 6 0 -0.773324 -2.476913 -0.936299 15 6 0 0.490031 -1.368822 0.889340 16 6 0 -3.929121 -0.765149 0.447855 17 6 0 -3.408110 -0.224609 -1.795767 18 6 0 2.653996 -0.937602 1.067523 19 6 0 -5.261121 -0.958814 0.142351 20 6 0 -4.735914 -0.409045 -2.155707 21 6 0 -3.272567 2.426763 1.439579 22 6 0 2.394061 -1.187722 2.387596 23 6 0 -5.639508 -0.773205 -1.175261 24 6 0 3.949910 -0.572971 0.485800 25 6 0 -2.960308 3.596860 -0.258795 26 6 0 5.119905 -0.547960 1.251939 27 6 0 4.023274 -0.240684 -0.870662 28 6 0 6.329635 -0.198263 0.684509 29 6 0 5.228541 0.109729 -1.449166 30 6 0 6.390548 0.133366 -0.673020 31 6 0 7.638642 0.493281 -1.263964 32 1 0 -1.521599 -1.989187 1.023950 33 1 0 -0.327890 1.109793 1.131718 34 1 0 -1.694871 0.379520 1.993344 35 1 0 -0.095316 -2.053744 -1.672947 36 1 0 -1.753104 -2.610045 -1.391967 37 1 0 -0.396278 -3.451823 -0.632670 38 1 0 -1.016352 1.248817 -1.307193 39 1 0 -2.679270 0.054714 -2.541713 40 1 0 -5.972493 -1.239945 0.903178 41 1 0 -5.070491 -0.274785 -3.173318 42 1 0 -3.641622 1.975390 2.345279 43 1 0 3.068411 -1.165626 3.226095 44 1 0 -3.080718 4.355180 -1.014014 45 1 0 5.090449 -0.809621 2.300154 46 1 0 3.118790 -0.260842 -1.459960 47 1 0 7.229056 -0.182734 1.282658 48 1 0 5.277280 0.366108 -2.497558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524676 4.239919 6.278902 0.000000 5 N 4.943229 3.364725 6.042937 2.975235 0.000000 6 N 2.557740 5.332901 8.664678 3.074774 4.847752 7 N 5.856297 4.484853 6.289335 2.842637 1.350046 8 N 7.009568 4.503291 5.883114 4.799258 2.183849 9 N 9.330413 12.811255 15.677453 9.461625 11.191234 10 C 3.789582 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123267 6.343115 2.384226 3.809181 12 C 3.546216 2.881775 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153043 6.363436 2.801216 4.992788 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207230 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653477 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588563 21 C 5.786586 3.390841 5.781630 4.212141 1.339416 22 C 1.711089 5.990286 10.101596 5.032796 5.785769 23 C 7.458875 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617696 11.062506 5.106276 6.648247 25 C 6.974701 4.991031 6.162936 4.057809 2.083522 26 C 4.695919 8.697740 12.363214 6.455184 7.737902 27 C 4.961598 8.045006 10.990566 4.849364 6.798722 28 C 6.066681 9.968526 13.455874 7.379323 8.784124 29 C 6.276376 9.402499 12.201077 6.018546 7.966170 30 C 6.750103 10.289769 13.386494 7.195561 8.890188 31 C 8.173335 11.677443 14.638266 8.422966 10.142702 32 H 2.790243 2.397227 6.054446 3.295108 4.035030 33 H 3.243311 3.870589 7.397826 2.522839 2.072603 34 H 3.182725 2.295024 6.430907 3.338766 2.055168 35 H 4.383062 4.983768 6.920715 2.503433 5.177222 36 H 4.821982 3.978222 5.432549 3.082296 5.112510 37 H 3.909380 4.680377 7.044872 3.826660 5.900493 38 H 5.133775 4.527409 6.309831 0.971590 2.521697 39 H 6.389512 4.478478 4.487105 2.327577 3.897561 40 H 6.933892 2.574146 2.602535 5.817144 4.981775 41 H 8.296691 5.180788 2.588291 4.749392 5.414546 42 H 5.646889 2.978784 5.845191 4.862386 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581109 44 H 7.928739 5.984976 6.573570 4.656924 3.121043 45 H 4.426278 8.665309 12.604258 6.936561 7.929304 46 H 4.887391 7.431181 10.068727 3.950007 6.183628 47 H 6.765478 10.820587 14.446827 8.406786 9.665279 48 H 7.096328 9.881673 12.314792 6.193465 8.313600 6 7 8 9 10 6 N 0.000000 7 N 5.195038 0.000000 8 N 7.018107 2.251947 0.000000 9 N 7.587457 10.892911 12.978338 0.000000 10 C 3.201727 2.956233 4.401334 10.330061 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566765 2.419630 3.593833 10.407278 1.543436 13 C 4.633332 3.283986 4.146961 11.748512 1.526391 14 C 2.979857 5.376045 6.881347 10.007330 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074036 4.241498 12.865163 2.558287 17 C 5.432587 3.606504 4.522705 12.103249 2.540017 18 C 1.375469 6.055676 7.805580 6.845281 4.386281 19 C 6.824037 4.961757 4.702986 14.149107 3.846347 20 C 6.767490 4.573746 4.959387 13.448209 3.829148 21 C 6.072402 2.197268 1.320271 12.451607 3.520100 22 C 2.308807 6.449263 7.896595 7.754569 4.738721 23 C 7.343767 5.146056 5.023724 14.388288 4.310675 24 C 2.447194 6.821732 8.732746 5.378979 5.498707 25 C 6.500359 1.320424 1.351861 12.040518 4.057647 26 C 3.733092 7.961528 9.779832 4.820117 6.771600 27 C 2.817654 6.710190 8.804793 4.821593 5.576607 28 C 4.863264 8.853752 10.760740 3.501610 7.872559 29 C 4.198954 7.743217 9.879660 3.502704 6.867414 30 C 5.053796 8.759826 10.810644 2.586403 7.918531 31 C 6.446537 9.909967 11.986032 1.159346 9.237322 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002767 2.713712 4.197052 9.435396 2.149534 34 H 3.964438 3.294982 3.911355 11.009329 2.193959 35 H 2.723052 5.313465 7.082255 9.197577 2.807672 36 H 4.011507 5.450432 6.766850 10.951521 2.749294 37 H 3.221719 6.383481 7.831532 10.053583 3.485251 38 H 3.782003 2.024129 4.125283 9.690103 1.926924 39 H 5.189274 3.556987 4.898070 11.383614 2.705870 40 H 7.565890 5.763473 5.182583 15.000262 4.704876 41 H 7.498184 5.183090 5.600944 13.838229 4.699006 42 H 6.375145 3.221530 2.147717 13.011132 3.913946 43 H 3.347980 7.278393 8.620435 7.726032 5.746741 44 H 7.231665 2.096506 2.143625 12.286239 4.891619 45 H 4.093632 8.313273 9.966608 5.620304 7.049268 46 H 2.434545 6.011785 8.165457 5.639197 4.812409 47 H 5.827072 9.776199 11.615166 3.481900 8.842565 48 H 4.825738 7.930134 10.131736 3.483991 7.206195 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389910 5.858011 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709461 4.805666 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431081 5.994752 5.372744 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917640 5.528289 6.988328 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635922 8.274184 6.575668 4.716040 27 C 5.187958 5.823474 7.003818 5.292673 4.105376 28 C 7.332085 7.776327 9.373388 7.633564 5.959290 29 C 6.545843 7.093270 8.268676 6.555619 5.487095 30 C 7.507948 7.980749 9.375647 7.629151 6.285988 31 C 8.879507 9.308873 10.672527 8.926959 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085616 2.893405 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734432 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039705 3.415712 5.652001 6.463824 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942929 2.859630 3.754561 6.230481 5.511268 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211630 7.009793 45 H 6.334679 6.778869 8.536790 6.902053 4.844270 46 H 4.531229 5.256114 6.165929 4.509296 3.695565 47 H 8.270659 8.661510 10.351784 8.615400 6.853901 48 H 7.004953 7.550386 8.521504 6.865138 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614466 6.742101 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185165 6.825066 4.135128 4.807210 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711509 1.466544 9.225505 9.080087 25 C 4.523833 4.143240 7.337634 5.119456 4.774759 26 C 9.087277 9.062015 2.503306 10.448239 10.429215 27 C 8.078003 7.488762 2.473293 9.367065 8.854551 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392916 8.650067 3.749522 10.663383 10.002935 30 C 10.419177 9.869266 4.258907 11.731116 11.237915 31 C 11.761254 11.082821 5.685944 13.057190 12.439415 32 H 2.761579 3.824063 4.306196 3.977802 4.789456 33 H 4.117273 4.454049 3.617678 5.440106 5.704796 34 H 2.947995 4.202085 4.637305 4.235027 5.204268 35 H 4.566874 3.786215 4.039142 5.583881 4.947044 36 H 3.394648 2.931280 5.316831 4.169758 3.784819 37 H 4.568012 4.564957 4.303038 5.521091 5.514579 38 H 3.952274 2.851350 4.887859 4.999288 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345658 4.694975 7.053580 4.010639 5.209787 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392088 4.657552 8.076712 5.859170 5.171168 45 H 9.207912 9.452212 2.733507 10.575131 10.796878 46 H 7.318957 6.535634 2.657482 8.560227 7.886850 47 H 11.204508 11.073742 4.641905 12.566110 12.451268 48 H 9.732061 8.733697 4.614226 10.944517 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762310 8.797954 0.000000 24 C 7.878596 2.532867 9.734278 0.000000 25 C 2.085930 7.652769 5.207254 8.105124 0.000000 26 C 8.906053 3.021464 11.032090 1.398743 9.206068 27 C 8.104430 3.763969 9.682237 1.398494 7.991967 28 C 9.983145 4.400941 12.126405 2.417226 10.079475 29 C 9.272666 4.943522 10.907296 2.417659 8.979661 30 C 10.153745 5.204282 12.074617 2.792577 9.980274 31 C 11.406225 6.607972 13.338708 4.219634 11.089648 32 H 4.768569 4.223064 4.824138 5.677384 5.909249 33 H 3.240418 3.776880 6.089427 4.642034 3.879259 34 H 2.643291 4.396709 5.189315 5.919754 4.126104 35 H 6.313295 4.840972 5.711877 4.818375 6.491327 36 H 5.974601 5.788530 4.304077 6.340351 6.423946 37 H 6.864767 4.694055 5.912771 5.331803 7.509857 38 H 3.744705 5.587406 5.047727 5.585473 3.223570 39 H 4.672184 7.181951 3.363874 7.314770 4.223446 40 H 4.584983 8.497379 2.156068 9.953549 5.815335 41 H 5.640010 9.352901 2.136454 9.738876 5.285542 42 H 1.077141 6.814436 4.892905 8.220899 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501054 5.733563 8.715839 1.076988 45 H 9.008597 2.724173 11.278822 2.156087 9.527853 46 H 7.515317 4.023435 8.777890 2.138731 7.299321 47 H 10.822115 5.060441 13.114494 3.397067 10.976545 48 H 9.635727 5.881502 11.055441 3.397677 9.127304 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695706 4.976539 6.799533 6.207658 7.024806 34 H 6.917447 6.425291 8.151048 7.736750 8.517282 35 H 6.166108 4.570956 7.090868 5.751013 6.917351 36 H 7.647267 6.265156 8.686721 7.492918 8.623356 37 H 6.512484 5.468135 7.586733 6.707452 7.675690 38 H 6.887033 5.273235 7.747545 6.349518 7.517219 39 H 8.693800 6.914027 9.572507 7.983118 9.260659 40 H 11.119432 10.200999 12.348088 11.524683 12.538547 41 H 11.113132 9.380829 12.035430 10.449431 11.737695 42 H 9.182976 8.602552 10.339676 9.826409 10.637087 43 H 2.913320 4.307052 4.246296 5.305729 5.284607 44 H 9.819650 8.462223 10.591202 9.341145 10.375204 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341763 3.322684 0.000000 34 H 9.886226 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681991 0.000000 36 H 9.892012 2.505137 4.715656 4.516771 1.771068 37 H 8.973423 2.479928 4.891429 4.823016 1.768440 38 H 8.688016 4.021712 2.538029 3.479887 3.448042 39 H 10.405974 4.269857 4.487346 4.652019 3.446327 40 H 13.891133 4.515131 6.118418 4.702040 6.468377 41 H 12.874689 5.757679 6.553064 6.206233 5.492556 42 H 11.935981 4.685966 3.633567 2.541751 6.704950 43 H 6.618128 5.157120 4.593343 5.157131 5.899028 44 H 11.396552 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836611 5.865816 6.895561 6.650228 46 H 4.586521 5.539873 4.524935 5.958750 3.686508 47 H 2.666466 8.938913 7.668171 8.969820 8.116816 48 H 2.667199 8.010817 6.718828 8.293327 5.949829 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046414 4.599163 2.390652 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430768 6.196510 4.715912 2.495081 4.285202 42 H 6.209647 6.989641 4.556370 5.338334 4.225043 43 H 6.830801 5.667524 6.562432 8.233631 9.334849 44 H 7.100687 8.264438 3.741263 4.581379 6.583571 45 H 7.981698 6.759206 7.385333 9.195613 11.159096 46 H 5.409134 4.818970 4.404749 5.906545 9.444283 47 H 9.681149 8.514760 8.760332 10.623423 13.249249 48 H 7.714021 7.088277 6.465753 7.962764 11.861779 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482551 4.154861 9.288142 0.000000 45 H 11.553772 9.165555 2.252276 10.218945 0.000000 46 H 8.366607 8.073645 4.772869 7.742120 4.281011 47 H 13.082165 11.133656 4.696167 11.496033 2.449882 48 H 10.389599 10.275684 6.323409 9.379218 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944203289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545962785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2441 871. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000661 -0.000003382 -0.000002135 2 9 0.000000354 -0.000003662 -0.000001067 3 9 0.000000104 -0.000000313 -0.000000945 4 8 -0.000000237 0.000001522 0.000000630 5 7 -0.000000832 -0.000001602 0.000002771 6 7 0.000000275 0.000000172 -0.000001436 7 7 -0.000001111 -0.000000411 0.000004515 8 7 -0.000001633 -0.000002250 0.000005330 9 7 -0.000000434 0.000005408 0.000000901 10 6 -0.000000146 -0.000000368 0.000000048 11 6 0.000000483 -0.000000675 -0.000002016 12 6 -0.000000352 -0.000001812 0.000001372 13 6 -0.000000042 -0.000000416 -0.000000368 14 6 0.000000773 0.000001058 -0.000003294 15 6 0.000000468 -0.000001084 -0.000001774 16 6 0.000000435 -0.000001926 -0.000000968 17 6 0.000000145 0.000001328 0.000000255 18 6 0.000000363 -0.000000576 -0.000001254 19 6 0.000000339 -0.000002045 -0.000000903 20 6 0.000000047 0.000001405 -0.000000306 21 6 -0.000000325 -0.000003645 0.000003732 22 6 0.000000447 -0.000002526 -0.000001561 23 6 0.000000229 -0.000000314 -0.000000619 24 6 0.000000223 0.000000694 -0.000000837 25 6 -0.000000837 -0.000000773 0.000004928 26 6 0.000000185 0.000000030 -0.000000825 27 6 -0.000000021 0.000002581 -0.000000344 28 6 0.000000042 0.000001229 -0.000000335 29 6 -0.000000163 0.000003817 0.000000023 30 6 -0.000000151 0.000003135 0.000000078 31 6 -0.000000097 0.000004466 0.000000441 32 1 0.000000738 -0.000001963 -0.000002601 33 1 -0.000000437 -0.000001735 0.000001715 34 1 -0.000000038 -0.000003350 0.000000690 35 1 0.000000591 0.000002293 -0.000002726 36 1 0.000000839 0.000001343 -0.000003435 37 1 0.000001135 0.000000742 -0.000004689 38 1 -0.000000472 0.000001435 0.000001906 39 1 -0.000000212 0.000002634 0.000000330 40 1 0.000000418 -0.000003347 -0.000001346 41 1 -0.000000099 0.000002703 -0.000000061 42 1 -0.000000675 -0.000004505 0.000003049 43 1 0.000000499 -0.000003465 -0.000001636 44 1 -0.000001654 0.000000459 0.000006345 45 1 0.000000340 -0.000001437 -0.000001211 46 1 -0.000000004 0.000003101 -0.000000366 47 1 0.000000093 0.000000726 -0.000000410 48 1 -0.000000255 0.000005299 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000069 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= -9.55D-12 DEPred=-3.02D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00076 0.00217 0.00310 0.00421 0.00614 Eigenvalues --- 0.00789 0.01019 0.01391 0.01560 0.01604 Eigenvalues --- 0.01857 0.01882 0.01966 0.02122 0.02137 Eigenvalues --- 0.02180 0.02190 0.02209 0.02226 0.02239 Eigenvalues --- 0.02242 0.02253 0.02257 0.02286 0.02311 Eigenvalues --- 0.02316 0.02329 0.02331 0.02360 0.02516 Eigenvalues --- 0.02530 0.02577 0.03191 0.03853 0.04133 Eigenvalues --- 0.04838 0.04981 0.05262 0.05639 0.05681 Eigenvalues --- 0.05779 0.06043 0.06260 0.06629 0.06940 Eigenvalues --- 0.07806 0.08366 0.08624 0.09354 0.12691 Eigenvalues --- 0.14944 0.15312 0.15645 0.15993 0.16000 Eigenvalues --- 0.16001 0.16007 0.16018 0.16025 0.16030 Eigenvalues --- 0.16049 0.16089 0.16207 0.16823 0.17181 Eigenvalues --- 0.18517 0.20139 0.21128 0.21999 0.22377 Eigenvalues --- 0.22758 0.22993 0.23418 0.24131 0.24323 Eigenvalues --- 0.24575 0.24761 0.24978 0.24988 0.25066 Eigenvalues --- 0.25446 0.25913 0.25959 0.27407 0.27634 Eigenvalues --- 0.29299 0.29535 0.29826 0.31686 0.32492 Eigenvalues --- 0.32926 0.33119 0.33890 0.34945 0.34981 Eigenvalues --- 0.35051 0.35143 0.35438 0.35723 0.35912 Eigenvalues --- 0.35946 0.35993 0.36009 0.36063 0.36073 Eigenvalues --- 0.36164 0.36404 0.36505 0.36546 0.36767 Eigenvalues --- 0.37599 0.41831 0.42975 0.43327 0.43617 Eigenvalues --- 0.43902 0.44961 0.45818 0.46284 0.46830 Eigenvalues --- 0.47163 0.47524 0.47767 0.48233 0.48447 Eigenvalues --- 0.49211 0.49742 0.50320 0.50490 0.53169 Eigenvalues --- 0.53782 0.54509 0.56603 0.56980 0.61941 Eigenvalues --- 0.65641 0.66252 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.63483006D-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: 0.51356 0.48644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002080 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 -0.00000 2.64104 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.217420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575578 2.602845 2 9 0 -3.555525 -0.939218 1.736257 3 9 0 -6.925952 -0.954096 -1.501495 4 8 0 -0.782205 0.310153 -1.217499 5 7 0 -2.177679 1.986193 0.806250 6 7 0 1.561678 -1.046285 0.238707 7 7 0 -1.968588 2.726233 -0.303365 8 7 0 -3.789752 3.459412 0.799845 9 7 0 8.652823 0.785352 -1.743784 10 6 0 -1.501968 -0.187014 -0.117403 11 6 0 -0.865041 -1.549567 0.272169 12 6 0 -1.372007 0.812381 1.051578 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773320 -2.476901 -0.936303 15 6 0 0.490034 -1.368813 0.889339 16 6 0 -3.929121 -0.765157 0.447849 17 6 0 -3.408107 -0.224598 -1.795766 18 6 0 2.653999 -0.937594 1.067521 19 6 0 -5.261120 -0.958827 0.142341 20 6 0 -4.735910 -0.409037 -2.155711 21 6 0 -3.272588 2.426752 1.439587 22 6 0 2.394063 -1.187707 2.387596 23 6 0 -5.639504 -0.773209 -1.175270 24 6 0 3.949915 -0.572971 0.485797 25 6 0 -2.960321 3.596862 -0.258776 26 6 0 5.119905 -0.547934 1.251941 27 6 0 4.023285 -0.240717 -0.870673 28 6 0 6.329637 -0.198247 0.684510 29 6 0 5.228554 0.109687 -1.449180 30 6 0 6.390556 0.133349 -0.673027 31 6 0 7.638652 0.493254 -1.263974 32 1 0 -1.521594 -1.989184 1.023948 33 1 0 -0.327902 1.109798 1.131734 34 1 0 -1.694883 0.379515 1.993352 35 1 0 -0.095315 -2.053726 -1.672951 36 1 0 -1.753100 -2.610035 -1.391969 37 1 0 -0.396269 -3.451810 -0.632678 38 1 0 -1.016354 1.248833 -1.307177 39 1 0 -2.679267 0.054735 -2.541709 40 1 0 -5.972492 -1.239967 0.903163 41 1 0 -5.070484 -0.274770 -3.173322 42 1 0 -3.641648 1.975371 2.345282 43 1 0 3.068413 -1.165608 3.226094 44 1 0 -3.080730 4.355187 -1.013991 45 1 0 5.090445 -0.809567 2.300163 46 1 0 3.118805 -0.260894 -1.459976 47 1 0 7.229054 -0.182697 1.282664 48 1 0 5.277298 0.366039 -2.497577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524667 4.239918 6.278902 0.000000 5 N 4.943220 3.364729 6.042937 2.975234 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847764 7 N 5.856285 4.484859 6.289340 2.842637 1.350046 8 N 7.009561 4.503296 5.883108 4.799255 2.183849 9 N 9.330414 12.811268 15.677456 9.461635 11.191268 10 C 3.789577 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546206 2.881777 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953803 4.153037 6.363431 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979310 4.287151 16 C 5.207231 1.352726 3.580032 3.719242 3.281148 17 C 6.196124 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245430 9.918446 4.311112 5.653486 19 C 6.516564 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588560 21 C 5.786580 3.390844 5.781623 4.212138 1.339416 22 C 1.711089 5.990291 10.101597 5.032789 5.785768 23 C 7.458877 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617704 11.062507 5.106279 6.648264 25 C 6.974690 4.991037 6.162937 4.057807 2.083522 26 C 4.695919 8.697744 12.363214 6.455180 7.737905 27 C 4.961599 8.045020 10.990570 4.849379 6.798761 28 C 6.066681 9.968532 13.455875 7.379323 8.784135 29 C 6.276377 9.402513 12.201081 6.018562 7.966211 30 C 6.750104 10.289780 13.386497 7.195569 8.890216 31 C 8.173336 11.677455 14.638269 8.422975 10.142734 32 H 2.790244 2.397225 6.054449 3.295108 4.035030 33 H 3.243297 3.870590 7.397825 2.522840 2.072603 34 H 3.182720 2.295026 6.430906 3.338766 2.055168 35 H 4.383067 4.983762 6.920707 2.503433 5.177221 36 H 4.821986 3.978211 5.432543 3.082300 5.112509 37 H 3.909388 4.680371 7.044869 3.826660 5.900493 38 H 5.133763 4.527411 6.309834 0.971590 2.521696 39 H 6.389509 4.478477 4.487105 2.327577 3.897557 40 H 6.933895 2.574146 2.602535 5.817144 4.981778 41 H 8.296691 5.180788 2.588291 4.749392 5.414543 42 H 5.646887 2.978784 5.845179 4.862383 2.124133 43 H 2.443595 6.793189 11.058126 6.062231 6.581107 44 H 7.928727 5.984983 6.573574 4.656923 3.121043 45 H 4.426277 8.665309 12.604256 6.936550 7.929292 46 H 4.887393 7.431198 10.068733 3.950033 6.183681 47 H 6.765477 10.820592 14.446826 8.406782 9.665282 48 H 7.096329 9.881691 12.314798 6.193488 8.313655 6 7 8 9 10 6 N 0.000000 7 N 5.195047 0.000000 8 N 7.018119 2.251947 0.000000 9 N 7.587457 10.892943 12.978380 0.000000 10 C 3.201732 2.956234 4.401332 10.330073 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566778 2.419630 3.593833 10.407305 1.543436 13 C 4.633335 3.283989 4.146958 11.748521 1.526391 14 C 2.979853 5.376046 6.881343 10.007322 2.538722 15 C 1.294515 4.923085 6.452622 8.843354 2.525520 16 C 5.501968 4.074042 4.241498 12.865173 2.558287 17 C 5.432588 3.606505 4.522696 12.103254 2.540017 18 C 1.375469 6.055681 7.805591 6.845281 4.386283 19 C 6.824039 4.961763 4.702985 14.149115 3.846347 20 C 6.767491 4.573748 4.959377 13.448212 3.829148 21 C 6.072415 2.197268 1.320271 12.451646 3.520097 22 C 2.308807 6.449257 7.896596 7.754569 4.738719 23 C 7.343768 5.146061 5.023718 14.388292 4.310675 24 C 2.447194 6.821744 8.732765 5.378979 5.498713 25 C 6.500368 1.320424 1.351861 12.040555 4.057647 26 C 3.733093 7.961525 9.779837 4.820118 6.771601 27 C 2.817654 6.710229 8.804836 4.821593 5.576623 28 C 4.863265 8.853757 10.760753 3.501610 7.872562 29 C 4.198954 7.743259 9.879708 3.502704 6.867430 30 C 5.053797 8.759851 10.810677 2.586403 7.918541 31 C 6.446538 9.909996 11.986070 1.159346 9.237333 32 H 3.318468 4.919017 5.906096 10.903081 2.133281 33 H 3.002783 2.713710 4.197052 9.435428 2.149534 34 H 3.964452 3.294982 3.911355 11.009356 2.193959 35 H 2.723049 5.313466 7.082251 9.197571 2.807671 36 H 4.011504 5.450435 6.766845 10.951514 2.749294 37 H 3.221710 6.383482 7.831529 10.053565 3.485251 38 H 3.782006 2.024129 4.125281 9.690120 1.926925 39 H 5.189274 3.556986 4.898059 11.383618 2.705870 40 H 7.565893 5.763480 5.182585 15.000270 4.704875 41 H 7.498183 5.183091 5.600933 13.838230 4.699006 42 H 6.375160 3.221530 2.147717 13.011173 3.913943 43 H 3.347980 7.278384 8.620436 7.726032 5.746738 44 H 7.231673 2.096507 2.143625 12.286276 4.891620 45 H 4.093633 8.313253 9.966596 5.620304 7.049263 46 H 2.434545 6.011841 8.165514 5.639197 4.812432 47 H 5.827073 9.776194 11.615169 3.481900 8.842565 48 H 4.825738 7.930192 10.131799 3.483992 7.206216 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847730 4.481991 17 C 3.535404 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389919 5.858012 4.258086 2.213695 19 C 4.437492 4.369107 2.443041 4.858845 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792730 2.523679 3.431076 5.994749 5.372747 22 C 3.902273 4.468621 6.135047 4.768924 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528305 6.988332 5.287369 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146772 6.635927 8.274184 6.575670 4.716040 27 C 5.187958 5.823507 7.003829 5.292660 4.105376 28 C 7.332086 7.776337 9.373390 7.633564 5.959291 29 C 6.545844 7.093305 8.268687 6.555606 5.487095 30 C 7.507949 7.980773 9.375654 7.629144 6.285988 31 C 8.879507 9.308899 10.672536 8.926951 7.694595 32 H 1.090641 2.805692 2.628632 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085615 2.893405 4.194195 3.008215 35 H 2.151777 4.155426 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752027 3.734428 39 H 3.712560 3.898033 2.124242 3.552343 4.882934 40 H 5.155585 5.039705 3.415712 5.651994 6.463825 41 H 5.584109 5.719302 3.413945 5.321584 6.972913 42 H 4.942927 2.859630 3.754554 6.230476 5.511273 43 H 4.934081 5.325250 7.128365 5.814116 3.485650 44 H 6.436583 4.442722 4.782298 7.211629 7.009792 45 H 6.334680 6.778861 8.536786 6.902061 4.844271 46 H 4.531229 5.256159 6.165945 4.509275 3.695566 47 H 8.270660 8.661514 10.351784 8.615403 6.853902 48 H 7.004954 7.550429 8.521519 6.865119 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614469 6.742100 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185157 6.825078 4.135125 4.807201 22 C 6.627505 7.217567 1.368473 7.980939 8.490257 23 C 2.357963 2.380152 8.592982 1.383375 1.382161 24 C 7.881471 7.711510 1.466544 9.225509 9.080088 25 C 4.523837 4.143236 7.337640 5.119460 4.774756 26 C 9.087279 9.062013 2.503306 10.448241 10.429213 27 C 8.078014 7.488768 2.473293 9.367073 8.854555 28 C 10.277136 10.048688 3.768772 11.628331 11.426181 29 C 9.392928 8.650075 3.749522 10.663392 10.002940 30 C 10.419185 9.869270 4.258907 11.731123 11.237917 31 C 11.761263 11.082825 5.685944 13.057197 12.439417 32 H 2.761579 3.824067 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617689 5.440106 5.704795 34 H 2.947995 4.202084 4.637318 4.235027 5.204266 35 H 4.566867 3.786210 4.039142 5.583872 4.947037 36 H 3.394639 2.931282 5.316829 4.169748 3.784818 37 H 4.568007 4.564959 4.303033 5.521087 5.514579 38 H 3.952276 2.851351 4.887857 4.999291 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345652 4.694964 7.053595 4.010631 5.209774 43 H 7.539528 8.249236 2.209788 8.884448 9.510188 44 H 5.392093 4.657550 8.076716 5.859176 5.171167 45 H 9.207910 9.452207 2.733507 10.575130 10.796873 46 H 7.318971 6.535645 2.657482 8.560238 7.886858 47 H 11.204510 11.073739 4.641905 12.566112 12.451265 48 H 9.732076 8.733708 4.614226 10.944528 10.048977 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762303 8.797956 0.000000 24 C 7.878617 2.532867 9.734280 0.000000 25 C 2.085930 7.652765 5.207255 8.105138 0.000000 26 C 8.906060 3.021463 11.032090 1.398743 9.206067 27 C 8.104471 3.763970 9.682243 1.398494 7.992008 28 C 9.983160 4.400940 12.126406 2.417226 10.079483 29 C 9.272712 4.943523 10.907302 2.417659 8.979707 30 C 10.153777 5.204283 12.074620 2.792578 9.980303 31 C 11.406262 6.607973 13.338712 4.219634 11.089682 32 H 4.768567 4.223064 4.824142 5.677383 5.909250 33 H 3.240419 3.776878 6.089426 4.642054 3.879258 34 H 2.643291 4.396714 5.189314 5.919772 4.126104 35 H 6.313291 4.840974 5.711869 4.818373 6.491324 36 H 5.974595 5.788531 4.304071 6.340348 6.423946 37 H 6.864765 4.694057 5.912768 5.331793 7.509857 38 H 3.744703 5.587397 5.047730 5.585476 3.223569 39 H 4.672174 7.181948 3.363874 7.314770 4.223439 40 H 4.584982 8.497383 2.156068 9.953554 5.815341 41 H 5.639999 9.352899 2.136455 9.738875 5.285537 42 H 1.077141 6.814444 4.892894 8.220922 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436295 44 H 3.126614 8.501048 5.733566 8.715851 1.076988 45 H 9.008588 2.724171 11.278819 2.156087 9.527834 46 H 7.515371 4.023436 8.777899 2.138731 7.299379 47 H 10.822122 5.060440 13.114493 3.397067 10.976542 48 H 9.635785 5.881504 11.055449 3.397677 9.127367 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489067 8.365823 33 H 5.695711 4.976581 6.799545 6.207700 7.024834 34 H 6.917456 6.425323 8.151061 7.736783 8.517306 35 H 6.166112 4.570943 7.090870 5.751001 6.917346 36 H 7.647269 6.265145 8.686721 7.492907 8.623350 37 H 6.512485 5.468109 7.586730 6.707426 7.675675 38 H 6.887026 5.273258 7.747544 6.349543 7.517231 39 H 8.693796 6.914033 9.572504 7.983125 9.260662 40 H 11.119435 10.201008 12.348092 11.524692 12.538554 41 H 11.113128 9.380832 12.035427 10.449434 11.737696 42 H 9.182988 8.602593 10.339695 9.826454 10.637121 43 H 2.913318 4.307053 4.246295 5.305730 5.284607 44 H 9.819646 8.462263 10.591207 9.341191 10.375232 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341794 3.322681 0.000000 34 H 9.886252 2.565251 1.773227 0.000000 35 H 8.152829 3.051509 4.234175 4.681993 0.000000 36 H 9.892006 2.505137 4.715658 4.516769 1.771068 37 H 8.973406 2.479928 4.891431 4.823017 1.768440 38 H 8.688031 4.021712 2.538028 3.479886 3.448042 39 H 10.405977 4.269862 4.487345 4.652018 3.446325 40 H 13.891141 4.515131 6.118418 4.702039 6.468368 41 H 12.874689 5.757684 6.553063 6.206231 5.492550 42 H 11.936019 4.685963 3.633569 2.541752 6.704945 43 H 6.618128 5.157120 4.593339 5.157135 5.899031 44 H 11.396586 6.843621 4.765999 5.174036 7.100781 45 H 4.570971 6.836613 5.865805 6.895558 6.650238 46 H 4.586521 5.539871 4.524991 5.958791 3.686485 47 H 2.666467 8.938913 7.668175 8.969828 8.116822 48 H 2.667200 8.010815 6.718880 8.293367 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046421 4.599167 2.390653 0.000000 40 H 4.994797 6.192361 5.970179 4.938494 0.000000 41 H 4.430770 6.196511 4.715913 2.495081 4.285203 42 H 6.209638 6.989637 4.556367 5.338323 4.225037 43 H 6.830802 5.667527 6.562422 8.233627 9.334854 44 H 7.100689 8.264438 3.741262 4.581373 6.583579 45 H 7.981706 6.759218 7.385316 9.195605 11.159096 46 H 5.409117 4.818933 4.404788 5.906556 9.444294 47 H 9.681153 8.514762 8.760325 10.623419 13.249251 48 H 7.714006 7.088243 6.465789 7.962775 11.861791 41 42 43 44 45 41 H 0.000000 42 H 6.128597 0.000000 43 H 10.391716 7.460998 0.000000 44 H 5.482548 4.154861 9.288135 0.000000 45 H 11.553767 9.165552 2.252271 10.218923 0.000000 46 H 8.366613 8.073697 4.772871 7.742178 4.281011 47 H 13.082161 11.133668 4.696165 11.496027 2.449882 48 H 10.389604 10.275740 6.323411 9.379283 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939670235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541429722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000576 -0.000003400 -0.000002114 2 9 0.000000357 -0.000003669 -0.000001018 3 9 0.000000293 -0.000000285 -0.000000872 4 8 -0.000000165 0.000001424 0.000000604 5 7 -0.000000550 -0.000001984 0.000002982 6 7 0.000000405 0.000000239 -0.000001370 7 7 -0.000001009 -0.000000233 0.000003957 8 7 -0.000001096 -0.000002430 0.000005039 9 7 -0.000000367 0.000005439 0.000000873 10 6 0.000000104 -0.000000332 -0.000000105 11 6 0.000000532 -0.000000665 -0.000001981 12 6 -0.000000272 -0.000001957 0.000001355 13 6 0.000000114 -0.000000310 -0.000000289 14 6 0.000000792 0.000001021 -0.000003317 15 6 0.000000462 -0.000001105 -0.000001759 16 6 0.000000174 -0.000002026 -0.000000634 17 6 -0.000000098 0.000001330 -0.000000126 18 6 0.000000309 -0.000000598 -0.000001320 19 6 0.000000325 -0.000002014 -0.000000961 20 6 0.000000008 0.000001368 -0.000000204 21 6 -0.000000949 -0.000003022 0.000003727 22 6 0.000000517 -0.000002513 -0.000001661 23 6 0.000000129 -0.000000294 -0.000000821 24 6 0.000000183 0.000000678 -0.000000805 25 6 -0.000001408 -0.000000639 0.000005441 26 6 0.000000177 0.000000001 -0.000000858 27 6 0.000000009 0.000002612 -0.000000350 28 6 0.000000056 0.000001197 -0.000000336 29 6 -0.000000204 0.000003845 0.000000056 30 6 -0.000000131 0.000003145 0.000000073 31 6 -0.000000213 0.000004434 0.000000491 32 1 0.000000667 -0.000001973 -0.000002564 33 1 -0.000000354 -0.000001699 0.000001716 34 1 -0.000000087 -0.000003411 0.000000757 35 1 0.000000610 0.000002316 -0.000002734 36 1 0.000000802 0.000001344 -0.000003442 37 1 0.000001131 0.000000750 -0.000004676 38 1 -0.000000550 0.000001462 0.000001955 39 1 -0.000000148 0.000002635 0.000000336 40 1 0.000000421 -0.000003332 -0.000001341 41 1 -0.000000064 0.000002687 -0.000000011 42 1 -0.000000618 -0.000004578 0.000003094 43 1 0.000000507 -0.000003461 -0.000001621 44 1 -0.000001564 0.000000309 0.000006401 45 1 0.000000349 -0.000001481 -0.000001219 46 1 0.000000002 0.000003139 -0.000000350 47 1 0.000000098 0.000000690 -0.000000426 48 1 -0.000000260 0.000005346 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001937 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 0.000000030 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= -2.41D-11 DEPred=-2.22D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00108 0.00247 0.00303 0.00342 0.00611 Eigenvalues --- 0.00801 0.01019 0.01392 0.01570 0.01597 Eigenvalues --- 0.01849 0.01886 0.01970 0.02122 0.02139 Eigenvalues --- 0.02180 0.02186 0.02203 0.02227 0.02239 Eigenvalues --- 0.02243 0.02249 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02329 0.02344 0.02359 0.02514 Eigenvalues --- 0.02531 0.02574 0.03186 0.03857 0.04128 Eigenvalues --- 0.04869 0.04983 0.05224 0.05636 0.05680 Eigenvalues --- 0.05780 0.06038 0.06230 0.06491 0.06661 Eigenvalues --- 0.07692 0.08379 0.08518 0.09322 0.12543 Eigenvalues --- 0.14736 0.15294 0.15650 0.15980 0.15997 Eigenvalues --- 0.16001 0.16007 0.16015 0.16019 0.16043 Eigenvalues --- 0.16047 0.16093 0.16209 0.16840 0.17174 Eigenvalues --- 0.18372 0.20019 0.20945 0.21996 0.22305 Eigenvalues --- 0.22750 0.22887 0.23391 0.24082 0.24214 Eigenvalues --- 0.24547 0.24762 0.24957 0.24984 0.25064 Eigenvalues --- 0.25348 0.25854 0.25945 0.27329 0.27592 Eigenvalues --- 0.29247 0.29568 0.29781 0.31632 0.32486 Eigenvalues --- 0.32962 0.33092 0.33875 0.34953 0.34980 Eigenvalues --- 0.35047 0.35143 0.35442 0.35641 0.35877 Eigenvalues --- 0.35940 0.35986 0.36022 0.36059 0.36073 Eigenvalues --- 0.36158 0.36409 0.36508 0.36569 0.36750 Eigenvalues --- 0.37233 0.41812 0.42974 0.43318 0.43624 Eigenvalues --- 0.44137 0.45001 0.45799 0.46378 0.46751 Eigenvalues --- 0.47209 0.47560 0.47877 0.48207 0.48461 Eigenvalues --- 0.49279 0.49331 0.49994 0.50463 0.53140 Eigenvalues --- 0.53759 0.54074 0.56695 0.56957 0.61937 Eigenvalues --- 0.65696 0.66575 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.73044828D-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. 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13166 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D107 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 -0.00000 -0.00000 3.13275 D112 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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=-4.260495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575584 2.602845 2 9 0 -3.555524 -0.939212 1.736259 3 9 0 -6.925954 -0.954094 -1.501490 4 8 0 -0.782205 0.310148 -1.217503 5 7 0 -2.177674 1.986194 0.806245 6 7 0 1.561676 -1.046287 0.238707 7 7 0 -1.968585 2.726230 -0.303372 8 7 0 -3.789745 3.459415 0.799841 9 7 0 8.652819 0.785364 -1.743781 10 6 0 -1.501968 -0.187016 -0.117405 11 6 0 -0.865042 -1.549569 0.272169 12 6 0 -1.372003 0.812381 1.051574 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773322 -2.476905 -0.936302 15 6 0 0.490033 -1.368816 0.889340 16 6 0 -3.929121 -0.765154 0.447851 17 6 0 -3.408108 -0.224602 -1.795767 18 6 0 2.653998 -0.937597 1.067522 19 6 0 -5.261121 -0.958823 0.142344 20 6 0 -4.735911 -0.409040 -2.155710 21 6 0 -3.272581 2.426756 1.439584 22 6 0 2.394062 -1.187712 2.387596 23 6 0 -5.639506 -0.773208 -1.175267 24 6 0 3.949913 -0.572971 0.485798 25 6 0 -2.960316 3.596861 -0.258783 26 6 0 5.119905 -0.547943 1.251940 27 6 0 4.023281 -0.240705 -0.870669 28 6 0 6.329636 -0.198253 0.684510 29 6 0 5.228550 0.109702 -1.449175 30 6 0 6.390553 0.133355 -0.673024 31 6 0 7.638649 0.493263 -1.263970 32 1 0 -1.521596 -1.989185 1.023949 33 1 0 -0.327898 1.109796 1.131729 34 1 0 -1.694879 0.379517 1.993349 35 1 0 -0.095316 -2.053732 -1.672950 36 1 0 -1.753101 -2.610038 -1.391968 37 1 0 -0.396272 -3.451815 -0.632675 38 1 0 -1.016353 1.248827 -1.307182 39 1 0 -2.679268 0.054727 -2.541710 40 1 0 -5.972493 -1.239959 0.903168 41 1 0 -5.070487 -0.274775 -3.173321 42 1 0 -3.641639 1.975377 2.345281 43 1 0 3.068412 -1.165614 3.226094 44 1 0 -3.080725 4.355184 -1.013999 45 1 0 5.090446 -0.809587 2.300160 46 1 0 3.118800 -0.260875 -1.459970 47 1 0 7.229055 -0.182710 1.282662 48 1 0 5.277292 0.366064 -2.497570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524670 4.239918 6.278902 0.000000 5 N 4.943223 3.364728 6.042937 2.975234 0.000000 6 N 2.557740 5.332904 8.664678 3.074775 4.847760 7 N 5.856289 4.484857 6.289338 2.842637 1.350046 8 N 7.009564 4.503294 5.883111 4.799256 2.183849 9 N 9.330414 12.811264 15.677455 9.461632 11.191256 10 C 3.789579 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546210 2.881776 6.362777 2.397667 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823629 14 C 3.953801 4.153039 6.363433 2.801217 4.992787 15 C 1.744155 4.155522 7.802878 2.979311 4.287150 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245428 9.918446 4.311113 5.653483 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588561 21 C 5.786582 3.390843 5.781626 4.212139 1.339416 22 C 1.711089 5.990289 10.101597 5.032791 5.785769 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617701 11.062507 5.106278 6.648258 25 C 6.974694 4.991035 6.162937 4.057807 2.083522 26 C 4.695919 8.697743 12.363214 6.455182 7.737904 27 C 4.961599 8.045015 10.990569 4.849374 6.798747 28 C 6.066681 9.968530 13.455875 7.379323 8.784131 29 C 6.276377 9.402508 12.201080 6.018556 7.966197 30 C 6.750103 10.289777 13.386496 7.195566 8.890207 31 C 8.173335 11.677451 14.638268 8.422972 10.142723 32 H 2.790244 2.397226 6.054448 3.295108 4.035030 33 H 3.243301 3.870589 7.397826 2.522840 2.072603 34 H 3.182722 2.295025 6.430907 3.338766 2.055168 35 H 4.383065 4.983764 6.920710 2.503433 5.177221 36 H 4.821984 3.978215 5.432545 3.082299 5.112509 37 H 3.909386 4.680373 7.044870 3.826660 5.900493 38 H 5.133768 4.527410 6.309833 0.971590 2.521696 39 H 6.389510 4.478477 4.487105 2.327577 3.897558 40 H 6.933894 2.574146 2.602535 5.817144 4.981777 41 H 8.296691 5.180788 2.588291 4.749392 5.414544 42 H 5.646888 2.978784 5.845183 4.862384 2.124133 43 H 2.443595 6.793187 11.058125 6.062233 6.581108 44 H 7.928731 5.984980 6.573573 4.656923 3.121043 45 H 4.426278 8.665309 12.604257 6.936554 7.929296 46 H 4.887392 7.431192 10.068731 3.950024 6.183662 47 H 6.765477 10.820590 14.446826 8.406783 9.665281 48 H 7.096328 9.881685 12.314796 6.193480 8.313635 6 7 8 9 10 6 N 0.000000 7 N 5.195043 0.000000 8 N 7.018115 2.251947 0.000000 9 N 7.587457 10.892931 12.978365 0.000000 10 C 3.201730 2.956234 4.401332 10.330069 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566774 2.419630 3.593833 10.407296 1.543436 13 C 4.633334 3.283988 4.146959 11.748518 1.526391 14 C 2.979854 5.376046 6.881345 10.007325 2.538722 15 C 1.294515 4.923085 6.452622 8.843354 2.525520 16 C 5.501967 4.074040 4.241498 12.865169 2.558287 17 C 5.432588 3.606505 4.522699 12.103252 2.540017 18 C 1.375469 6.055679 7.805587 6.845281 4.386282 19 C 6.824038 4.961761 4.702986 14.149112 3.846347 20 C 6.767490 4.573748 4.959381 13.448211 3.829148 21 C 6.072411 2.197268 1.320271 12.451632 3.520098 22 C 2.308807 6.449259 7.896596 7.754569 4.738720 23 C 7.343767 5.146060 5.023720 14.388291 4.310675 24 C 2.447194 6.821740 8.732759 5.378979 5.498711 25 C 6.500365 1.320424 1.351861 12.040542 4.057647 26 C 3.733093 7.961526 9.779836 4.820118 6.771601 27 C 2.817654 6.710215 8.804821 4.821594 5.576618 28 C 4.863265 8.853755 10.760749 3.501610 7.872561 29 C 4.198954 7.743244 9.879691 3.502704 6.867424 30 C 5.053797 8.759842 10.810665 2.586403 7.918538 31 C 6.446537 9.909986 11.986057 1.159346 9.237330 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002778 2.713711 4.197052 9.435417 2.149534 34 H 3.964447 3.294982 3.911355 11.009347 2.193959 35 H 2.723050 5.313466 7.082252 9.197573 2.807671 36 H 4.011505 5.450434 6.766846 10.951516 2.749294 37 H 3.221713 6.383482 7.831530 10.053571 3.485251 38 H 3.782005 2.024129 4.125282 9.690114 1.926925 39 H 5.189274 3.556986 4.898063 11.383617 2.705870 40 H 7.565892 5.763478 5.182585 15.000267 4.704875 41 H 7.498183 5.183091 5.600937 13.838230 4.699006 42 H 6.375155 3.221530 2.147717 13.011159 3.913944 43 H 3.347980 7.278387 8.620436 7.726032 5.746739 44 H 7.231670 2.096506 2.143625 12.286263 4.891620 45 H 4.093633 8.313260 9.966601 5.620304 7.049265 46 H 2.434545 6.011821 8.165494 5.639197 4.812424 47 H 5.827073 9.776196 11.615168 3.481900 8.842565 48 H 4.825738 7.930171 10.131777 3.483992 7.206209 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847732 4.481991 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389916 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858847 5.813937 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431078 5.994750 5.372746 22 C 3.902273 4.468621 6.135047 4.768924 2.429588 23 C 5.049090 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528300 6.988331 5.287370 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146772 6.635925 8.274184 6.575669 4.716040 27 C 5.187958 5.823496 7.003825 5.292664 4.105376 28 C 7.332086 7.776334 9.373389 7.633564 5.959291 29 C 6.545844 7.093293 8.268683 6.555611 5.487095 30 C 7.507949 7.980765 9.375651 7.629147 6.285988 31 C 8.879507 9.308890 10.672533 8.926954 7.694595 32 H 1.090641 2.805693 2.628632 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008213 35 H 2.151777 4.155426 3.522552 1.086930 2.716076 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752026 3.734430 39 H 3.712560 3.898034 2.124242 3.552342 4.882934 40 H 5.155586 5.039705 3.415712 5.651997 6.463824 41 H 5.584108 5.719303 3.413945 5.321584 6.972913 42 H 4.942927 2.859630 3.754556 6.230478 5.511271 43 H 4.934081 5.325250 7.128365 5.814116 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009793 45 H 6.334680 6.778864 8.536788 6.902058 4.844271 46 H 4.531229 5.256143 6.165939 4.509282 3.695566 47 H 8.270659 8.661513 10.351784 8.615402 6.853902 48 H 7.004954 7.550414 8.521514 6.865126 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742100 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185160 6.825074 4.135126 4.807204 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881469 7.711510 1.466544 9.225508 9.080087 25 C 4.523836 4.143238 7.337638 5.119459 4.774758 26 C 9.087278 9.062013 2.503306 10.448240 10.429213 27 C 8.078010 7.488766 2.473293 9.367070 8.854553 28 C 10.277134 10.048688 3.768772 11.628330 11.426181 29 C 9.392924 8.650072 3.749522 10.663389 10.002938 30 C 10.419183 9.869268 4.258907 11.731121 11.237916 31 C 11.761260 11.082824 5.685944 13.057194 12.439416 32 H 2.761579 3.824066 4.306196 3.977803 4.789458 33 H 4.117273 4.454048 3.617685 5.440106 5.704796 34 H 2.947995 4.202084 4.637314 4.235027 5.204266 35 H 4.566869 3.786212 4.039142 5.583875 4.947039 36 H 3.394642 2.931281 5.316830 4.169751 3.784818 37 H 4.568009 4.564958 4.303035 5.521088 5.514579 38 H 3.952275 2.851351 4.887858 4.999290 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345654 4.694967 7.053590 4.010633 5.209779 43 H 7.539527 8.249237 2.209788 8.884447 9.510188 44 H 5.392091 4.657551 8.076714 5.859175 5.171168 45 H 9.207911 9.452209 2.733507 10.575130 10.796875 46 H 7.318966 6.535641 2.657482 8.560234 7.886855 47 H 11.204510 11.073740 4.641905 12.566111 12.451266 48 H 9.732071 8.733704 4.614226 10.944524 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878610 2.532867 9.734279 0.000000 25 C 2.085930 7.652766 5.207255 8.105133 0.000000 26 C 8.906058 3.021463 11.032090 1.398743 9.206067 27 C 8.104457 3.763970 9.682241 1.398494 7.991993 28 C 9.983155 4.400940 12.126405 2.417226 10.079480 29 C 9.272696 4.943522 10.907299 2.417659 8.979691 30 C 10.153766 5.204283 12.074619 2.792578 9.980293 31 C 11.406249 6.607973 13.338711 4.219634 11.089670 32 H 4.768568 4.223064 4.824141 5.677384 5.909250 33 H 3.240419 3.776879 6.089426 4.642047 3.879258 34 H 2.643291 4.396712 5.189314 5.919766 4.126104 35 H 6.313292 4.840973 5.711871 4.818373 6.491325 36 H 5.974597 5.788530 4.304073 6.340349 6.423946 37 H 6.864765 4.694056 5.912769 5.331796 7.509857 38 H 3.744704 5.587400 5.047729 5.585475 3.223569 39 H 4.672178 7.181949 3.363874 7.314770 4.223441 40 H 4.584983 8.497381 2.156068 9.953553 5.815339 41 H 5.640003 9.352900 2.136455 9.738875 5.285539 42 H 1.077141 6.814442 4.892898 8.220914 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436297 44 H 3.126614 8.501050 5.733566 8.715847 1.076988 45 H 9.008592 2.724172 11.278820 2.156087 9.527841 46 H 7.515352 4.023436 8.777896 2.138731 7.299358 47 H 10.822120 5.060441 13.114494 3.397067 10.976543 48 H 9.635765 5.881503 11.055446 3.397677 9.127344 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489068 8.365824 33 H 5.695710 4.976566 6.799541 6.207686 7.024825 34 H 6.917453 6.425312 8.151057 7.736772 8.517298 35 H 6.166110 4.570947 7.090869 5.751005 6.917348 36 H 7.647268 6.265149 8.686721 7.492911 8.623352 37 H 6.512485 5.468118 7.586731 6.707435 7.675680 38 H 6.887029 5.273250 7.747544 6.349534 7.517227 39 H 8.693797 6.914031 9.572505 7.983122 9.260661 40 H 11.119434 10.201005 12.348091 11.524689 12.538552 41 H 11.113129 9.380830 12.035428 10.449433 11.737695 42 H 9.182984 8.602579 10.339689 9.826438 10.637110 43 H 2.913318 4.307052 4.246295 5.305730 5.284607 44 H 9.819648 8.462249 10.591205 9.341175 10.375222 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341784 3.322682 0.000000 34 H 9.886244 2.565251 1.773227 0.000000 35 H 8.152831 3.051509 4.234174 4.681992 0.000000 36 H 9.892008 2.505137 4.715657 4.516769 1.771068 37 H 8.973412 2.479928 4.891430 4.823016 1.768440 38 H 8.688026 4.021712 2.538029 3.479886 3.448042 39 H 10.405976 4.269860 4.487345 4.652018 3.446325 40 H 13.891138 4.515131 6.118418 4.702039 6.468371 41 H 12.874689 5.757682 6.553063 6.206231 5.492552 42 H 11.936006 4.685964 3.633568 2.541752 6.704947 43 H 6.618128 5.157120 4.593341 5.157134 5.899030 44 H 11.396574 6.843620 4.766000 5.174036 7.100781 45 H 4.570971 6.836612 5.865809 6.895560 6.650235 46 H 4.586521 5.539872 4.524972 5.958777 3.686493 47 H 2.666467 8.938913 7.668173 8.969825 8.116820 48 H 2.667200 8.010816 6.718862 8.293353 5.949817 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789102 0.000000 39 H 3.046419 4.599165 2.390652 0.000000 40 H 4.994800 6.192363 5.970178 4.938494 0.000000 41 H 4.430769 6.196511 4.715913 2.495081 4.285203 42 H 6.209641 6.989638 4.556368 5.338327 4.225039 43 H 6.830802 5.667526 6.562426 8.233628 9.334852 44 H 7.100688 8.264438 3.741262 4.581375 6.583577 45 H 7.981703 6.759213 7.385322 9.195608 11.159096 46 H 5.409123 4.818946 4.404774 5.906552 9.444290 47 H 9.681151 8.514762 8.760328 10.623420 13.249250 48 H 7.714011 7.088255 6.465776 7.962771 11.861787 41 42 43 44 45 41 H 0.000000 42 H 6.128602 0.000000 43 H 10.391717 7.460995 0.000000 44 H 5.482549 4.154861 9.288137 0.000000 45 H 11.553769 9.165554 2.252273 10.218931 0.000000 46 H 8.366610 8.073679 4.772870 7.742157 4.281011 47 H 13.082162 11.133664 4.696166 11.496030 2.449882 48 H 10.389602 10.275720 6.323410 9.379260 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941207180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542966670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3348 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2312 1744. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000609 -0.000003393 -0.000002103 2 9 0.000000364 -0.000003670 -0.000001018 3 9 0.000000265 -0.000000290 -0.000000890 4 8 -0.000000180 0.000001416 0.000000602 5 7 -0.000000630 -0.000001945 0.000003050 6 7 0.000000370 0.000000205 -0.000001396 7 7 -0.000000962 -0.000000210 0.000003960 8 7 -0.000001103 -0.000002467 0.000005090 9 7 -0.000000342 0.000005443 0.000000861 10 6 0.000000067 -0.000000358 -0.000000077 11 6 0.000000524 -0.000000688 -0.000001995 12 6 -0.000000260 -0.000001985 0.000001336 13 6 0.000000116 -0.000000328 -0.000000279 14 6 0.000000784 0.000001038 -0.000003300 15 6 0.000000463 -0.000001081 -0.000001772 16 6 0.000000196 -0.000002012 -0.000000700 17 6 -0.000000074 0.000001341 -0.000000091 18 6 0.000000315 -0.000000582 -0.000001288 19 6 0.000000298 -0.000002021 -0.000000996 20 6 -0.000000002 0.000001373 -0.000000210 21 6 -0.000000939 -0.000003048 0.000003684 22 6 0.000000484 -0.000002520 -0.000001631 23 6 0.000000177 -0.000000301 -0.000000735 24 6 0.000000176 0.000000683 -0.000000825 25 6 -0.000001397 -0.000000651 0.000005407 26 6 0.000000232 0.000000021 -0.000000850 27 6 0.000000033 0.000002616 -0.000000376 28 6 0.000000073 0.000001248 -0.000000478 29 6 -0.000000066 0.000003839 0.000000113 30 6 -0.000000071 0.000003160 0.000000045 31 6 -0.000000420 0.000004369 0.000000589 32 1 0.000000683 -0.000001969 -0.000002574 33 1 -0.000000354 -0.000001696 0.000001710 34 1 -0.000000093 -0.000003392 0.000000765 35 1 0.000000608 0.000002315 -0.000002735 36 1 0.000000801 0.000001342 -0.000003445 37 1 0.000001132 0.000000749 -0.000004678 38 1 -0.000000535 0.000001489 0.000001944 39 1 -0.000000149 0.000002640 0.000000332 40 1 0.000000435 -0.000003336 -0.000001346 41 1 -0.000000067 0.000002693 -0.000000018 42 1 -0.000000613 -0.000004567 0.000003073 43 1 0.000000504 -0.000003465 -0.000001620 44 1 -0.000001568 0.000000325 0.000006396 45 1 0.000000339 -0.000001468 -0.000001201 46 1 -0.000000013 0.000003121 -0.000000356 47 1 0.000000064 0.000000699 -0.000000423 48 1 -0.000000273 0.000005317 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006396 RMS 0.000001936 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 0.000000019 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= 2.96D-11 DEPred=-4.26D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00115 0.00234 0.00313 0.00356 0.00609 Eigenvalues --- 0.00793 0.01018 0.01393 0.01567 0.01602 Eigenvalues --- 0.01851 0.01884 0.01969 0.02122 0.02138 Eigenvalues --- 0.02180 0.02189 0.02208 0.02227 0.02239 Eigenvalues --- 0.02242 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02342 0.02358 0.02512 Eigenvalues --- 0.02529 0.02574 0.03183 0.03859 0.04114 Eigenvalues --- 0.04863 0.04979 0.05251 0.05633 0.05681 Eigenvalues --- 0.05780 0.06039 0.06253 0.06580 0.06754 Eigenvalues --- 0.07796 0.08360 0.08497 0.09336 0.12573 Eigenvalues --- 0.14893 0.15329 0.15664 0.15995 0.15998 Eigenvalues --- 0.16001 0.16007 0.16016 0.16021 0.16046 Eigenvalues --- 0.16064 0.16095 0.16211 0.16841 0.17172 Eigenvalues --- 0.18441 0.20012 0.21004 0.22001 0.22343 Eigenvalues --- 0.22746 0.22981 0.23419 0.24121 0.24268 Eigenvalues --- 0.24564 0.24763 0.24960 0.24989 0.25069 Eigenvalues --- 0.25412 0.25850 0.25925 0.27381 0.27615 Eigenvalues --- 0.29289 0.29544 0.29781 0.31650 0.32421 Eigenvalues --- 0.32952 0.33125 0.33889 0.34947 0.34980 Eigenvalues --- 0.35054 0.35132 0.35420 0.35691 0.35885 Eigenvalues --- 0.35942 0.35988 0.36021 0.36060 0.36073 Eigenvalues --- 0.36160 0.36416 0.36505 0.36565 0.36763 Eigenvalues --- 0.37234 0.41865 0.42977 0.43357 0.43637 Eigenvalues --- 0.44082 0.45023 0.45794 0.46409 0.46785 Eigenvalues --- 0.47207 0.47572 0.48047 0.48223 0.48480 Eigenvalues --- 0.49309 0.49324 0.50062 0.50471 0.53139 Eigenvalues --- 0.53773 0.54116 0.56844 0.56958 0.61958 Eigenvalues --- 0.65690 0.66526 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.27969194D-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= 1.14870631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00000 -0.00000 -1.01363 D11 1.06095 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0.00000 -0.00000 -0.00000 -3.13871 D102 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.517539D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575576 2.602845 2 9 0 -3.555525 -0.939219 1.736257 3 9 0 -6.925952 -0.954096 -1.501496 4 8 0 -0.782205 0.310155 -1.217499 5 7 0 -2.177680 1.986193 0.806251 6 7 0 1.561678 -1.046285 0.238706 7 7 0 -1.968589 2.726233 -0.303364 8 7 0 -3.789754 3.459411 0.799847 9 7 0 8.652825 0.785348 -1.743785 10 6 0 -1.501968 -0.187013 -0.117403 11 6 0 -0.865041 -1.549567 0.272168 12 6 0 -1.372007 0.812381 1.051578 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773319 -2.476900 -0.936305 15 6 0 0.490034 -1.368813 0.889339 16 6 0 -3.929121 -0.765158 0.447849 17 6 0 -3.408107 -0.224597 -1.795766 18 6 0 2.653999 -0.937594 1.067521 19 6 0 -5.261120 -0.958828 0.142340 20 6 0 -4.735910 -0.409036 -2.155711 21 6 0 -3.272589 2.426751 1.439589 22 6 0 2.394063 -1.187705 2.387595 23 6 0 -5.639504 -0.773209 -1.175271 24 6 0 3.949915 -0.572971 0.485797 25 6 0 -2.960323 3.596862 -0.258774 26 6 0 5.119905 -0.547930 1.251942 27 6 0 4.023287 -0.240722 -0.870675 28 6 0 6.329637 -0.198244 0.684511 29 6 0 5.228556 0.109681 -1.449181 30 6 0 6.390557 0.133347 -0.673027 31 6 0 7.638653 0.493251 -1.263974 32 1 0 -1.521594 -1.989185 1.023947 33 1 0 -0.327902 1.109798 1.131736 34 1 0 -1.694884 0.379514 1.993352 35 1 0 -0.095314 -2.053724 -1.672952 36 1 0 -1.753099 -2.610033 -1.391971 37 1 0 -0.396268 -3.451809 -0.632680 38 1 0 -1.016354 1.248834 -1.307176 39 1 0 -2.679267 0.054737 -2.541708 40 1 0 -5.972492 -1.239968 0.903162 41 1 0 -5.070484 -0.274768 -3.173323 42 1 0 -3.641649 1.975369 2.345283 43 1 0 3.068412 -1.165606 3.226094 44 1 0 -3.080731 4.355187 -1.013988 45 1 0 5.090443 -0.809559 2.300165 46 1 0 3.118807 -0.260901 -1.459978 47 1 0 7.229053 -0.182691 1.282666 48 1 0 5.277301 0.366030 -2.497579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524666 4.239919 6.278902 0.000000 5 N 4.943218 3.364730 6.042937 2.975234 0.000000 6 N 2.557740 5.332906 8.664679 3.074776 4.847765 7 N 5.856283 4.484859 6.289339 2.842637 1.350046 8 N 7.009559 4.503296 5.883108 4.799255 2.183849 9 N 9.330414 12.811269 15.677456 9.461637 11.191270 10 C 3.789576 2.866874 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343115 2.384225 3.809181 12 C 3.546205 2.881777 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823628 14 C 3.953803 4.153037 6.363431 2.801218 4.992787 15 C 1.744155 4.155523 7.802879 2.979310 4.287151 16 C 5.207230 1.352726 3.580032 3.719242 3.281148 17 C 6.196124 3.606606 3.604718 2.741481 3.629330 18 C 2.534165 6.245431 9.918447 4.311112 5.653487 19 C 6.516564 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349760 4.126652 4.588560 21 C 5.786578 3.390844 5.781623 4.212138 1.339416 22 C 1.711089 5.990291 10.101597 5.032788 5.785767 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617705 11.062507 5.106279 6.648265 25 C 6.974688 4.991037 6.162937 4.057807 2.083522 26 C 4.695919 8.697744 12.363214 6.455180 7.737904 27 C 4.961599 8.045022 10.990571 4.849381 6.798765 28 C 6.066681 9.968533 13.455875 7.379322 8.784134 29 C 6.276377 9.402515 12.201082 6.018564 7.966216 30 C 6.750104 10.289782 13.386497 7.195570 8.890218 31 C 8.173335 11.677456 14.638270 8.422977 10.142736 32 H 2.790245 2.397225 6.054449 3.295108 4.035030 33 H 3.243295 3.870590 7.397825 2.522840 2.072603 34 H 3.182719 2.295026 6.430906 3.338766 2.055169 35 H 4.383067 4.983762 6.920707 2.503433 5.177221 36 H 4.821986 3.978212 5.432543 3.082300 5.112509 37 H 3.909390 4.680371 7.044869 3.826661 5.900493 38 H 5.133762 4.527411 6.309834 0.971590 2.521696 39 H 6.389508 4.478478 4.487105 2.327577 3.897556 40 H 6.933895 2.574146 2.602535 5.817144 4.981778 41 H 8.296690 5.180788 2.588291 4.749392 5.414543 42 H 5.646885 2.978784 5.845179 4.862383 2.124133 43 H 2.443595 6.793189 11.058126 6.062230 6.581106 44 H 7.928725 5.984983 6.573574 4.656922 3.121043 45 H 4.426277 8.665309 12.604256 6.936549 7.929289 46 H 4.887393 7.431201 10.068735 3.950037 6.183688 47 H 6.765477 10.820592 14.446826 8.406781 9.665280 48 H 7.096329 9.881693 12.314799 6.193491 8.313661 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018120 2.251947 0.000000 9 N 7.587457 10.892946 12.978383 0.000000 10 C 3.201732 2.956234 4.401332 10.330074 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566779 2.419630 3.593833 10.407307 1.543436 13 C 4.633335 3.283989 4.146957 11.748522 1.526391 14 C 2.979852 5.376046 6.881343 10.007321 2.538722 15 C 1.294515 4.923085 6.452622 8.843354 2.525520 16 C 5.501968 4.074042 4.241498 12.865174 2.558287 17 C 5.432589 3.606505 4.522695 12.103255 2.540017 18 C 1.375469 6.055681 7.805591 6.845281 4.386283 19 C 6.824039 4.961763 4.702985 14.149116 3.846347 20 C 6.767491 4.573748 4.959376 13.448213 3.829148 21 C 6.072416 2.197268 1.320271 12.451649 3.520097 22 C 2.308807 6.449256 7.896595 7.754569 4.738719 23 C 7.343768 5.146061 5.023718 14.388293 4.310675 24 C 2.447194 6.821746 8.732766 5.378979 5.498713 25 C 6.500369 1.320424 1.351861 12.040559 4.057647 26 C 3.733093 7.961524 9.779836 4.820117 6.771600 27 C 2.817654 6.710233 8.804841 4.821593 5.576625 28 C 4.863265 8.853757 10.760753 3.501610 7.872562 29 C 4.198954 7.743264 9.879713 3.502704 6.867431 30 C 5.053797 8.759853 10.810680 2.586403 7.918542 31 C 6.446537 9.909999 11.986073 1.159346 9.237334 32 H 3.318468 4.919017 5.906096 10.903081 2.133281 33 H 3.002784 2.713710 4.197052 9.435430 2.149534 34 H 3.964452 3.294982 3.911355 11.009358 2.193959 35 H 2.723049 5.313466 7.082251 9.197569 2.807671 36 H 4.011504 5.450435 6.766844 10.951513 2.749294 37 H 3.221709 6.383482 7.831529 10.053563 3.485251 38 H 3.782007 2.024129 4.125281 9.690122 1.926925 39 H 5.189275 3.556985 4.898059 11.383619 2.705870 40 H 7.565893 5.763480 5.182585 15.000271 4.704876 41 H 7.498184 5.183091 5.600932 13.838231 4.699006 42 H 6.375161 3.221530 2.147717 13.011176 3.913943 43 H 3.347980 7.278383 8.620435 7.726032 5.746737 44 H 7.231674 2.096506 2.143625 12.286280 4.891620 45 H 4.093634 8.313250 9.966592 5.620304 7.049261 46 H 2.434544 6.011848 8.165522 5.639196 4.812435 47 H 5.827073 9.776193 11.615168 3.481900 8.842564 48 H 4.825738 7.930199 10.131807 3.483991 7.206218 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847730 4.481991 17 C 3.535405 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389920 5.858013 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858845 5.813937 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792730 2.523679 3.431076 5.994749 5.372747 22 C 3.902273 4.468620 6.135046 4.768925 2.429588 23 C 5.049090 5.067986 2.784303 5.161339 6.495275 24 C 4.917640 5.528306 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146772 6.635926 8.274184 6.575670 4.716040 27 C 5.187958 5.823511 7.003831 5.292658 4.105376 28 C 7.332086 7.776337 9.373390 7.633564 5.959291 29 C 6.545844 7.093308 8.268689 6.555604 5.487095 30 C 7.507949 7.980774 9.375655 7.629143 6.285988 31 C 8.879507 9.308900 10.672536 8.926950 7.694595 32 H 1.090641 2.805692 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715229 1.085615 2.893405 4.194195 3.008215 35 H 2.151777 4.155426 3.522550 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216872 2.425016 2.681651 3.752027 3.734428 39 H 3.712560 3.898033 2.124242 3.552343 4.882934 40 H 5.155586 5.039705 3.415712 5.651994 6.463825 41 H 5.584109 5.719302 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754554 6.230476 5.511273 43 H 4.934081 5.325249 7.128365 5.814117 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009792 45 H 6.334680 6.778859 8.536785 6.902063 4.844271 46 H 4.531229 5.256164 6.165947 4.509271 3.695566 47 H 8.270660 8.661513 10.351783 8.615404 6.853902 48 H 7.004953 7.550433 8.521521 6.865117 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614470 6.742101 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185156 6.825079 4.135125 4.807200 22 C 6.627505 7.217567 1.368473 7.980939 8.490257 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881472 7.711511 1.466544 9.225510 9.080088 25 C 4.523837 4.143236 7.337640 5.119460 4.774756 26 C 9.087279 9.062012 2.503306 10.448241 10.429213 27 C 8.078015 7.488770 2.473293 9.367075 8.854556 28 C 10.277136 10.048688 3.768772 11.628331 11.426181 29 C 9.392929 8.650076 3.749522 10.663393 10.002941 30 C 10.419186 9.869270 4.258907 11.731124 11.237918 31 C 11.761264 11.082826 5.685944 13.057197 12.439418 32 H 2.761579 3.824067 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617689 5.440106 5.704795 34 H 2.947995 4.202084 4.637318 4.235027 5.204266 35 H 4.566867 3.786210 4.039142 5.583873 4.947037 36 H 3.394639 2.931282 5.316829 4.169749 3.784818 37 H 4.568007 4.564959 4.303033 5.521087 5.514579 38 H 3.952276 2.851351 4.887857 4.999290 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345652 4.694963 7.053596 4.010630 5.209774 43 H 7.539528 8.249236 2.209788 8.884448 9.510188 44 H 5.392093 4.657550 8.076716 5.859176 5.171167 45 H 9.207909 9.452206 2.733507 10.575129 10.796873 46 H 7.318973 6.535647 2.657482 8.560240 7.886860 47 H 11.204510 11.073738 4.641905 12.566111 12.451265 48 H 9.732078 8.733710 4.614226 10.944530 10.048979 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762302 8.797955 0.000000 24 C 7.878618 2.532867 9.734280 0.000000 25 C 2.085930 7.652764 5.207255 8.105139 0.000000 26 C 8.906059 3.021463 11.032090 1.398743 9.206066 27 C 8.104476 3.763970 9.682244 1.398494 7.992013 28 C 9.983160 4.400940 12.126406 2.417226 10.079482 29 C 9.272716 4.943523 10.907303 2.417659 8.979712 30 C 10.153780 5.204283 12.074621 2.792578 9.980306 31 C 11.406265 6.607972 13.338713 4.219634 11.089685 32 H 4.768567 4.223064 4.824142 5.677383 5.909250 33 H 3.240420 3.776877 6.089426 4.642055 3.879258 34 H 2.643291 4.396713 5.189314 5.919773 4.126104 35 H 6.313291 4.840974 5.711869 4.818372 6.491325 36 H 5.974594 5.788531 4.304071 6.340348 6.423945 37 H 6.864765 4.694057 5.912769 5.331792 7.509857 38 H 3.744703 5.587396 5.047730 5.585477 3.223569 39 H 4.672174 7.181948 3.363874 7.314770 4.223438 40 H 4.584982 8.497383 2.156068 9.953555 5.815341 41 H 5.639998 9.352899 2.136454 9.738875 5.285536 42 H 1.077141 6.814444 4.892894 8.220923 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436294 44 H 3.126614 8.501046 5.733566 8.715852 1.076988 45 H 9.008585 2.724171 11.278819 2.156087 9.527830 46 H 7.515378 4.023437 8.777900 2.138731 7.299387 47 H 10.822121 5.060440 13.114493 3.397067 10.976540 48 H 9.635791 5.881504 11.055451 3.397677 9.127375 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060056 7.489067 8.365823 33 H 5.695710 4.976585 6.799545 6.207704 7.024836 34 H 6.917455 6.425326 8.151061 7.736786 8.517308 35 H 6.166112 4.570941 7.090870 5.750999 6.917345 36 H 7.647270 6.265143 8.686721 7.492905 8.623349 37 H 6.512486 5.468106 7.586730 6.707423 7.675674 38 H 6.887026 5.273262 7.747544 6.349546 7.517233 39 H 8.693795 6.914035 9.572504 7.983126 9.260662 40 H 11.119435 10.201009 12.348092 11.524693 12.538555 41 H 11.113128 9.380832 12.035427 10.449435 11.737696 42 H 9.182987 8.602597 10.339695 9.826458 10.637124 43 H 2.913318 4.307053 4.246295 5.305730 5.284607 44 H 9.819645 8.462268 10.591206 9.341197 10.375234 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341796 3.322681 0.000000 34 H 9.886254 2.565251 1.773227 0.000000 35 H 8.152828 3.051509 4.234175 4.681993 0.000000 36 H 9.892005 2.505137 4.715658 4.516769 1.771068 37 H 8.973404 2.479928 4.891431 4.823017 1.768440 38 H 8.688033 4.021712 2.538028 3.479886 3.448042 39 H 10.405978 4.269862 4.487345 4.652018 3.446325 40 H 13.891141 4.515131 6.118418 4.702039 6.468368 41 H 12.874690 5.757684 6.553063 6.206230 5.492551 42 H 11.936022 4.685963 3.633569 2.541752 6.704945 43 H 6.618128 5.157120 4.593338 5.157134 5.899031 44 H 11.396589 6.843621 4.765999 5.174036 7.100781 45 H 4.570971 6.836613 5.865802 6.895556 6.650240 46 H 4.586521 5.539871 4.524997 5.958795 3.686482 47 H 2.666466 8.938913 7.668173 8.969827 8.116822 48 H 2.667200 8.010815 6.718885 8.293371 5.949808 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789102 0.000000 39 H 3.046421 4.599167 2.390652 0.000000 40 H 4.994797 6.192361 5.970179 4.938494 0.000000 41 H 4.430770 6.196512 4.715913 2.495081 4.285203 42 H 6.209638 6.989637 4.556367 5.338323 4.225037 43 H 6.830803 5.667528 6.562421 8.233626 9.334854 44 H 7.100688 8.264438 3.741262 4.581373 6.583579 45 H 7.981707 6.759221 7.385314 9.195605 11.159096 46 H 5.409114 4.818928 4.404793 5.906558 9.444296 47 H 9.681153 8.514764 8.760324 10.623418 13.249251 48 H 7.714003 7.088238 6.465794 7.962777 11.861792 41 42 43 44 45 41 H 0.000000 42 H 6.128596 0.000000 43 H 10.391716 7.460997 0.000000 44 H 5.482547 4.154861 9.288133 0.000000 45 H 11.553766 9.165549 2.252271 10.218919 0.000000 46 H 8.366614 8.073703 4.772871 7.742186 4.281011 47 H 13.082161 11.133667 4.696165 11.496026 2.449881 48 H 10.389606 10.275746 6.323411 9.379292 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939378689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541138170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 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 0.000000604 -0.000003413 -0.000002136 2 9 0.000000365 -0.000003661 -0.000001044 3 9 0.000000252 -0.000000289 -0.000000887 4 8 -0.000000172 0.000001416 0.000000614 5 7 -0.000000658 -0.000001940 0.000003039 6 7 0.000000312 0.000000214 -0.000001410 7 7 -0.000000980 -0.000000243 0.000003968 8 7 -0.000001112 -0.000002434 0.000005127 9 7 -0.000000310 0.000005457 0.000000846 10 6 0.000000068 -0.000000354 -0.000000064 11 6 0.000000531 -0.000000669 -0.000001994 12 6 -0.000000254 -0.000001973 0.000001362 13 6 0.000000095 -0.000000333 -0.000000283 14 6 0.000000790 0.000001046 -0.000003301 15 6 0.000000460 -0.000001082 -0.000001764 16 6 0.000000226 -0.000002006 -0.000000694 17 6 -0.000000064 0.000001324 -0.000000078 18 6 0.000000316 -0.000000596 -0.000001306 19 6 0.000000309 -0.000002012 -0.000000975 20 6 0.000000019 0.000001375 -0.000000218 21 6 -0.000000891 -0.000003071 0.000003705 22 6 0.000000485 -0.000002525 -0.000001588 23 6 0.000000152 -0.000000300 -0.000000754 24 6 0.000000183 0.000000681 -0.000000825 25 6 -0.000001379 -0.000000675 0.000005379 26 6 0.000000274 -0.000000003 -0.000000820 27 6 0.000000039 0.000002646 -0.000000428 28 6 0.000000099 0.000001256 -0.000000577 29 6 0.000000012 0.000003870 0.000000162 30 6 -0.000000009 0.000003182 0.000000016 31 6 -0.000000586 0.000004327 0.000000668 32 1 0.000000675 -0.000001961 -0.000002575 33 1 -0.000000377 -0.000001696 0.000001716 34 1 -0.000000082 -0.000003381 0.000000731 35 1 0.000000600 0.000002307 -0.000002730 36 1 0.000000810 0.000001345 -0.000003441 37 1 0.000001131 0.000000745 -0.000004679 38 1 -0.000000538 0.000001479 0.000001935 39 1 -0.000000155 0.000002624 0.000000339 40 1 0.000000426 -0.000003329 -0.000001340 41 1 -0.000000069 0.000002686 -0.000000026 42 1 -0.000000604 -0.000004561 0.000003069 43 1 0.000000519 -0.000003464 -0.000001609 44 1 -0.000001572 0.000000340 0.000006372 45 1 0.000000333 -0.000001502 -0.000001203 46 1 -0.000000024 0.000003144 -0.000000346 47 1 0.000000049 0.000000668 -0.000000420 48 1 -0.000000299 0.000005342 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000045 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 Trust test= 0.00D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00150 0.00248 0.00299 0.00393 0.00608 Eigenvalues --- 0.00785 0.01017 0.01392 0.01574 0.01598 Eigenvalues --- 0.01843 0.01886 0.01971 0.02122 0.02139 Eigenvalues --- 0.02181 0.02189 0.02207 0.02226 0.02239 Eigenvalues --- 0.02243 0.02249 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02329 0.02348 0.02360 0.02509 Eigenvalues --- 0.02530 0.02574 0.03158 0.03862 0.04119 Eigenvalues --- 0.04883 0.04983 0.05221 0.05633 0.05681 Eigenvalues --- 0.05780 0.06036 0.06243 0.06450 0.06621 Eigenvalues --- 0.07770 0.08369 0.08510 0.09308 0.12501 Eigenvalues --- 0.14851 0.15268 0.15655 0.15989 0.15997 Eigenvalues --- 0.16001 0.16006 0.16016 0.16020 0.16046 Eigenvalues --- 0.16056 0.16092 0.16212 0.16818 0.17169 Eigenvalues --- 0.18366 0.19921 0.20951 0.22004 0.22305 Eigenvalues --- 0.22744 0.22947 0.23391 0.24106 0.24207 Eigenvalues --- 0.24553 0.24767 0.24955 0.24990 0.25067 Eigenvalues --- 0.25374 0.25813 0.25937 0.27300 0.27605 Eigenvalues --- 0.29226 0.29527 0.29760 0.31630 0.32491 Eigenvalues --- 0.32976 0.33084 0.33842 0.34935 0.34979 Eigenvalues --- 0.35051 0.35126 0.35415 0.35646 0.35870 Eigenvalues --- 0.35941 0.35988 0.36020 0.36059 0.36068 Eigenvalues --- 0.36157 0.36416 0.36507 0.36559 0.36745 Eigenvalues --- 0.37079 0.41876 0.42976 0.43388 0.43689 Eigenvalues --- 0.44078 0.44983 0.45819 0.46429 0.46565 Eigenvalues --- 0.47206 0.47580 0.47967 0.48225 0.48475 Eigenvalues --- 0.49229 0.49333 0.50024 0.50433 0.53132 Eigenvalues --- 0.53764 0.54076 0.56783 0.56943 0.61935 Eigenvalues --- 0.65685 0.66527 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.81838825D-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= 1.50009577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006332 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.406777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575616 2.602851 2 9 0 -3.555518 -0.939181 1.736272 3 9 0 -6.925959 -0.954086 -1.501466 4 8 0 -0.782200 0.310116 -1.217516 5 7 0 -2.177649 1.986198 0.806216 6 7 0 1.561670 -1.046294 0.238716 7 7 0 -1.968553 2.726222 -0.303409 8 7 0 -3.789714 3.459427 0.799791 9 7 0 8.652791 0.785436 -1.743769 10 6 0 -1.501963 -0.187029 -0.117409 11 6 0 -0.865048 -1.549582 0.272180 12 6 0 -1.371986 0.812382 1.051557 13 6 0 -2.968243 -0.396570 -0.486170 14 6 0 -0.773334 -2.476932 -0.936281 15 6 0 0.490028 -1.368831 0.889349 16 6 0 -3.929119 -0.765139 0.447862 17 6 0 -3.408109 -0.224625 -1.795765 18 6 0 2.653993 -0.937611 1.067529 19 6 0 -5.261121 -0.958803 0.142363 20 6 0 -4.735915 -0.409058 -2.155701 21 6 0 -3.272556 2.426772 1.439546 22 6 0 2.394062 -1.187739 2.387601 23 6 0 -5.639509 -0.773205 -1.175249 24 6 0 3.949905 -0.572972 0.485805 25 6 0 -2.960283 3.596857 -0.258833 26 6 0 5.119912 -0.548024 1.251926 27 6 0 4.023252 -0.240610 -0.870639 28 6 0 6.329639 -0.198316 0.684496 29 6 0 5.228515 0.109817 -1.449144 30 6 0 6.390535 0.133391 -0.673014 31 6 0 7.638625 0.493318 -1.263959 32 1 0 -1.521605 -1.989185 1.023964 33 1 0 -0.327878 1.109790 1.131702 34 1 0 -1.694861 0.379534 1.993340 35 1 0 -0.095325 -2.053771 -1.672934 36 1 0 -1.753115 -2.610063 -1.391946 37 1 0 -0.396291 -3.451840 -0.632644 38 1 0 -1.016340 1.248797 -1.307205 39 1 0 -2.679270 0.054688 -2.541715 40 1 0 -5.972492 -1.239923 0.903194 41 1 0 -5.070493 -0.274806 -3.173313 42 1 0 -3.641618 1.975405 2.345247 43 1 0 3.068413 -1.165642 3.226098 44 1 0 -3.080686 4.355172 -1.014057 45 1 0 5.090469 -0.809750 2.300125 46 1 0 3.118757 -0.260720 -1.459924 47 1 0 7.229070 -0.182837 1.282631 48 1 0 5.277241 0.366255 -2.497521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524684 4.239917 6.278902 0.000000 5 N 4.943247 3.364725 6.042940 2.975234 0.000000 6 N 2.557740 5.332894 8.664675 3.074766 4.847739 7 N 5.856313 4.484857 6.289347 2.842638 1.350046 8 N 7.009589 4.503287 5.883104 4.799252 2.183849 9 N 9.330412 12.811237 15.677439 9.461603 11.191187 10 C 3.789591 2.866871 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343113 2.384226 3.809181 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153043 6.363434 2.801215 4.992787 15 C 1.744154 4.155517 7.802876 2.979313 4.287148 16 C 5.207234 1.352726 3.580033 3.719241 3.281147 17 C 6.196131 3.606605 3.604718 2.741481 3.629335 18 C 2.534165 6.245418 9.918442 4.311111 5.653469 19 C 6.516564 2.334526 2.339633 4.849759 4.315268 20 C 7.348909 4.101441 2.349760 4.126653 4.588565 21 C 5.786607 3.390834 5.781618 4.212135 1.339416 22 C 1.711089 5.990284 10.101595 5.032800 5.785775 23 C 7.458877 3.584344 1.339437 4.976828 4.850256 24 C 3.972556 7.617686 11.062500 5.106267 6.648227 25 C 6.974719 4.991030 6.162938 4.057805 2.083522 26 C 4.695920 8.697740 12.363215 6.455190 7.737916 27 C 4.961596 8.044982 10.990551 4.849329 6.798653 28 C 6.066682 9.968522 13.455873 7.379323 8.784125 29 C 6.276375 9.402473 12.201061 6.018511 7.966098 30 C 6.750102 10.289754 13.386484 7.195543 8.890151 31 C 8.173334 11.677426 14.638255 8.422946 10.142659 32 H 2.790241 2.397226 6.054443 3.295108 4.035032 33 H 3.243331 3.870587 7.397826 2.522837 2.072603 34 H 3.182741 2.295024 6.430909 3.338767 2.055169 35 H 4.383058 4.983766 6.920713 2.503431 5.177220 36 H 4.821976 3.978222 5.432548 3.082296 5.112510 37 H 3.909367 4.680378 7.044871 3.826659 5.900493 38 H 5.133785 4.527408 6.309837 0.971590 2.521695 39 H 6.389518 4.478477 4.487105 2.327578 3.897563 40 H 6.933893 2.574146 2.602535 5.817144 4.981777 41 H 8.296694 5.180788 2.588291 4.749392 5.414549 42 H 5.646911 2.978771 5.845170 4.862380 2.124133 43 H 2.443596 6.793182 11.058124 6.062243 6.581116 44 H 7.928757 5.984977 6.573577 4.656921 3.121043 45 H 4.426280 8.665320 12.604265 6.936580 7.929353 46 H 4.887388 7.431145 10.068705 3.949948 6.183522 47 H 6.765479 10.820590 14.446829 8.406794 9.665301 48 H 7.096325 9.881639 12.314769 6.193416 8.313500 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892852 12.978284 0.000000 10 C 3.201720 2.956237 4.401329 10.330042 0.000000 11 C 2.478584 4.453260 5.824278 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407244 1.543436 13 C 4.633326 3.283994 4.146953 11.748495 1.526391 14 C 2.979863 5.376047 6.881340 10.007342 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525519 16 C 5.501959 4.074044 4.241491 12.865146 2.558286 17 C 5.432583 3.606514 4.522695 12.103233 2.540017 18 C 1.375468 6.055665 7.805574 6.845280 4.386277 19 C 6.824032 4.961767 4.702978 14.149092 3.846347 20 C 6.767487 4.573758 4.959375 13.448195 3.829148 21 C 6.072390 2.197268 1.320271 12.451561 3.520094 22 C 2.308807 6.449266 7.896605 7.754568 4.738724 23 C 7.343763 5.146068 5.023713 14.388273 4.310674 24 C 2.447193 6.821707 8.732727 5.378979 5.498698 25 C 6.500343 1.320424 1.351861 12.040457 4.057645 26 C 3.733089 7.961539 9.779853 4.820117 6.771605 27 C 2.817655 6.710109 8.804717 4.821593 5.576578 28 C 4.863262 8.853749 10.760747 3.501610 7.872558 29 C 4.198954 7.743131 9.879577 3.502703 6.867385 30 C 5.053795 8.759779 10.810603 2.586403 7.918516 31 C 6.446535 9.909913 11.985983 1.159346 9.237305 32 H 3.318470 4.919019 5.906094 10.903082 2.133281 33 H 3.002751 2.713708 4.197054 9.435357 2.149533 34 H 3.964427 3.294983 3.911356 11.009298 2.193961 35 H 2.723058 5.313465 7.082247 9.197589 2.807670 36 H 4.011512 5.450437 6.766842 10.951532 2.749294 37 H 3.221728 6.383483 7.831526 10.053605 3.485251 38 H 3.781990 2.024130 4.125278 9.690066 1.926925 39 H 5.189271 3.556997 4.898061 11.383598 2.705871 40 H 7.565885 5.763482 5.182577 15.000247 4.704875 41 H 7.498181 5.183102 5.600932 13.838216 4.699006 42 H 6.375135 3.221530 2.147717 13.011094 3.913939 43 H 3.347980 7.278397 8.620448 7.726031 5.746744 44 H 7.231649 2.096506 2.143625 12.286171 4.891619 45 H 4.093627 8.313320 9.966671 5.620305 7.049285 46 H 2.434548 6.011662 8.165340 5.639197 4.812363 47 H 5.827069 9.776217 11.615197 3.481900 8.842571 48 H 4.825739 7.930013 10.131617 3.483990 7.206155 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889661 3.057471 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847735 4.481988 17 C 3.535402 3.650811 1.392152 3.571224 4.869756 18 C 3.659336 4.389903 5.858007 4.258090 2.213695 19 C 4.437492 4.369107 2.443041 4.858850 5.813934 20 C 4.709460 4.805666 2.431492 4.633048 6.124048 21 C 4.792727 2.523679 3.431071 5.994745 5.372742 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049088 5.067987 2.784303 5.161342 6.495272 24 C 4.917639 5.528273 6.988321 5.287379 3.573092 25 C 5.581918 3.463106 3.999900 6.490962 6.154756 26 C 6.146769 6.635933 8.274187 6.575658 4.716038 27 C 5.187958 5.823420 7.003795 5.292700 4.105376 28 C 7.332083 7.776328 9.373387 7.633559 5.959289 29 C 6.545843 7.093217 8.268651 6.555645 5.487094 30 C 7.507947 7.980721 9.375633 7.629161 6.285987 31 C 8.879505 9.308841 10.672512 8.926970 7.694593 32 H 1.090641 2.805695 2.628629 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164079 2.621310 34 H 2.715229 1.085616 2.893408 4.194197 3.008209 35 H 2.151777 4.155423 3.522553 1.086930 2.716076 36 H 2.163931 4.222451 2.682633 1.088727 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425015 2.681652 3.752025 3.734430 39 H 3.712558 3.898037 2.124242 3.552338 4.882935 40 H 5.155585 5.039704 3.415712 5.652000 6.463821 41 H 5.584106 5.719305 3.413944 5.321583 6.972912 42 H 4.942923 2.859630 3.754547 6.230472 5.511266 43 H 4.934082 5.325257 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211627 7.009791 45 H 6.334674 6.778906 8.536803 6.902029 4.844267 46 H 4.531230 5.256031 6.165892 4.509342 3.695566 47 H 8.270656 8.661526 10.351789 8.615387 6.853899 48 H 7.004954 7.550312 8.521470 6.865176 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742099 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406290 4.185154 6.825061 4.135117 4.807198 22 C 6.627502 7.217571 1.368473 7.980935 8.490259 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881458 7.711503 1.466544 9.225498 9.080082 25 C 4.523834 4.143239 7.337624 5.119458 4.774760 26 C 9.087278 9.062018 2.503305 10.448240 10.429217 27 C 8.077981 7.488741 2.473292 9.367046 8.854533 28 C 10.277130 10.048688 3.768772 11.628326 11.426181 29 C 9.392893 8.650045 3.749521 10.663363 10.002916 30 C 10.419164 9.869254 4.258906 11.731105 11.237904 31 C 11.761239 11.082806 5.685943 13.057176 12.439402 32 H 2.761577 3.824062 4.306196 3.977800 4.789453 33 H 4.117272 4.454048 3.617669 5.440106 5.704796 34 H 2.947997 4.202088 4.637298 4.235029 5.204270 35 H 4.566872 3.786212 4.039146 5.583879 4.947041 36 H 3.394648 2.931279 5.316833 4.169757 3.784817 37 H 4.568012 4.564956 4.303042 5.521091 5.514577 38 H 3.952276 2.851355 4.887851 4.999292 4.159768 39 H 3.342426 1.079659 6.515750 3.859715 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345640 4.694958 7.053577 4.010618 5.209767 43 H 7.539526 8.249240 2.209788 8.884444 9.510190 44 H 5.392090 4.657554 8.076702 5.859175 5.171172 45 H 9.207923 9.452223 2.733506 10.575140 10.796887 46 H 7.318924 6.535601 2.657481 8.560199 7.886824 47 H 11.204512 11.073746 4.641905 12.566113 12.451271 48 H 9.732030 8.733666 4.614225 10.944489 10.048943 21 22 23 24 25 21 C 0.000000 22 C 6.787787 0.000000 23 C 4.762297 8.797954 0.000000 24 C 7.878580 2.532867 9.734272 0.000000 25 C 2.085930 7.652775 5.207255 8.105100 0.000000 26 C 8.906073 3.021466 11.032091 1.398743 9.206084 27 C 8.104362 3.763967 9.682220 1.398494 7.991884 28 C 9.983152 4.400942 12.126403 2.417226 10.079477 29 C 9.272595 4.943520 10.907277 2.417658 8.979571 30 C 10.153710 5.204282 12.074606 2.792577 9.980227 31 C 11.406184 6.607972 13.338695 4.219633 11.089593 32 H 4.768565 4.223063 4.824136 5.677384 5.909249 33 H 3.240422 3.776887 6.089426 4.642014 3.879258 34 H 2.643292 4.396712 5.189317 5.919739 4.126105 35 H 6.313287 4.840971 5.711874 4.818382 6.491321 36 H 5.974593 5.788528 4.304075 6.340357 6.423944 37 H 6.864762 4.694049 5.912770 5.331813 7.509855 38 H 3.744700 5.587409 5.047732 5.585455 3.223567 39 H 4.672175 7.181955 3.363874 7.314765 4.223444 40 H 4.584973 8.497377 2.156069 9.953542 5.815337 41 H 5.639997 9.352902 2.136454 9.738872 5.285542 42 H 1.077141 6.814448 4.892884 8.220886 3.142381 43 H 7.503672 1.076251 9.764925 2.938961 8.436309 44 H 3.126614 8.501059 5.733568 8.715813 1.076988 45 H 9.008655 2.724178 11.278829 2.156086 9.527909 46 H 7.515213 4.023431 8.777864 2.138731 7.299195 47 H 10.822145 5.060444 13.114497 3.397066 10.976570 48 H 9.635624 5.881500 11.055415 3.397676 9.127175 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695720 4.976472 6.799534 6.207593 7.024772 34 H 6.917456 6.425245 8.151048 7.736703 8.517256 35 H 6.166099 4.570985 7.090864 5.751041 6.917362 36 H 7.647259 6.265180 8.686716 7.492941 8.623365 37 H 6.512469 5.468180 7.586726 6.707497 7.675709 38 H 6.887039 5.273178 7.747542 6.349459 7.517188 39 H 8.693804 6.914007 9.572507 7.983096 9.260648 40 H 11.119433 10.200981 12.348085 11.524663 12.538535 41 H 11.113134 9.380813 12.035429 10.449414 11.737686 42 H 9.182999 8.602492 10.339687 9.826347 10.637058 43 H 2.913324 4.307048 4.246299 5.305726 5.284606 44 H 9.819666 8.462134 10.591202 9.341048 10.375152 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151206 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341726 3.322685 0.000000 34 H 9.886197 2.565255 1.773228 0.000000 35 H 8.152846 3.051508 4.234168 4.681992 0.000000 36 H 9.892023 2.505137 4.715655 4.516774 1.771068 37 H 8.973444 2.479928 4.891427 4.823018 1.768440 38 H 8.687982 4.021712 2.538024 3.479886 3.448040 39 H 10.405960 4.269857 4.487346 4.652022 3.446324 40 H 13.891119 4.515128 6.118418 4.702041 6.468375 41 H 12.874677 5.757676 6.553064 6.206235 5.492553 42 H 11.935947 4.685960 3.633573 2.541752 6.704940 43 H 6.618127 5.157119 4.593352 5.157135 5.899028 44 H 11.396490 6.843620 4.765999 5.174036 7.100778 45 H 4.570971 6.836606 5.865862 6.895595 6.650207 46 H 4.586521 5.539878 4.524833 5.958681 3.686561 47 H 2.666466 8.938910 7.668189 8.969833 8.116805 48 H 2.667199 8.010821 6.718740 8.293263 5.949869 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789101 0.000000 39 H 3.046412 4.599161 2.390659 0.000000 40 H 4.994807 6.192366 5.970179 4.938495 0.000000 41 H 4.430766 6.196508 4.715918 2.495081 4.285203 42 H 6.209635 6.989633 4.556364 5.338321 4.225023 43 H 6.830799 5.667519 6.562435 8.233634 9.334847 44 H 7.100686 8.264436 3.741260 4.581380 6.583577 45 H 7.981676 6.759165 7.385361 9.195625 11.159103 46 H 5.409175 4.819046 4.404656 5.906511 9.444257 47 H 9.681138 8.514739 8.760342 10.623429 13.249251 48 H 7.714056 7.088341 6.465670 7.962732 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128591 0.000000 43 H 10.391720 7.461005 0.000000 44 H 5.482555 4.154860 9.288150 0.000000 45 H 11.553780 9.165614 2.252287 10.219003 0.000000 46 H 8.366583 8.073553 4.772863 7.741987 4.281010 47 H 13.082168 11.133688 4.696173 11.496059 2.449883 48 H 10.389574 10.275594 6.323405 9.379077 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954168351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555927701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2076 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000599 -0.000003297 -0.000001947 2 9 0.000000305 -0.000003672 -0.000000983 3 9 0.000000451 -0.000000258 -0.000000826 4 8 -0.000000257 0.000001382 0.000000679 5 7 -0.000000712 -0.000002023 0.000003059 6 7 0.000000258 0.000000236 -0.000001358 7 7 -0.000001112 -0.000000550 0.000003817 8 7 -0.000001319 -0.000002929 0.000005145 9 7 -0.000000372 0.000005397 0.000000892 10 6 0.000000154 -0.000000150 -0.000000191 11 6 0.000000429 -0.000000706 -0.000001901 12 6 -0.000000235 -0.000001801 0.000001406 13 6 -0.000000021 -0.000000351 -0.000000174 14 6 0.000000790 0.000000925 -0.000003450 15 6 0.000000592 -0.000001081 -0.000001963 16 6 0.000000051 -0.000002027 -0.000000872 17 6 -0.000000061 0.000001335 -0.000000067 18 6 0.000000177 -0.000000600 -0.000001231 19 6 0.000000628 -0.000001977 -0.000000839 20 6 0.000000065 0.000001374 -0.000000198 21 6 -0.000000794 -0.000002942 0.000003894 22 6 0.000000526 -0.000002607 -0.000001586 23 6 -0.000000165 -0.000000354 -0.000000856 24 6 0.000000340 0.000000697 -0.000000714 25 6 -0.000001058 -0.000000186 0.000005465 26 6 0.000000230 0.000000021 -0.000000759 27 6 0.000000024 0.000002654 -0.000000691 28 6 -0.000000009 0.000001156 -0.000000087 29 6 -0.000000349 0.000003768 0.000000057 30 6 -0.000000058 0.000003184 -0.000000114 31 6 -0.000000209 0.000004490 0.000000464 32 1 0.000000731 -0.000001968 -0.000002601 33 1 -0.000000369 -0.000001678 0.000001792 34 1 -0.000000076 -0.000003454 0.000000622 35 1 0.000000621 0.000002302 -0.000002726 36 1 0.000000872 0.000001351 -0.000003399 37 1 0.000001120 0.000000764 -0.000004683 38 1 -0.000000590 0.000001464 0.000001945 39 1 -0.000000118 0.000002675 0.000000359 40 1 0.000000398 -0.000003336 -0.000001367 41 1 -0.000000102 0.000002699 -0.000000077 42 1 -0.000000569 -0.000004526 0.000002957 43 1 0.000000515 -0.000003478 -0.000001645 44 1 -0.000001565 0.000000365 0.000006314 45 1 0.000000352 -0.000001428 -0.000001239 46 1 0.000000031 0.000003104 -0.000000308 47 1 0.000000123 0.000000719 -0.000000391 48 1 -0.000000261 0.000005318 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000074 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= 4.96D-11 DEPred=-3.41D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00234 0.00298 0.00358 0.00612 Eigenvalues --- 0.00790 0.01017 0.01398 0.01568 0.01601 Eigenvalues --- 0.01842 0.01882 0.01969 0.02122 0.02138 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02239 Eigenvalues --- 0.02242 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02343 0.02358 0.02512 Eigenvalues --- 0.02529 0.02574 0.03170 0.03869 0.04119 Eigenvalues --- 0.04871 0.04989 0.05253 0.05638 0.05684 Eigenvalues --- 0.05780 0.06039 0.06257 0.06551 0.06797 Eigenvalues --- 0.07792 0.08371 0.08515 0.09330 0.12523 Eigenvalues --- 0.14918 0.15306 0.15644 0.15996 0.15998 Eigenvalues --- 0.16001 0.16006 0.16014 0.16019 0.16045 Eigenvalues --- 0.16060 0.16094 0.16213 0.16816 0.17171 Eigenvalues --- 0.18466 0.20014 0.21144 0.21994 0.22315 Eigenvalues --- 0.22747 0.22985 0.23380 0.24123 0.24217 Eigenvalues --- 0.24560 0.24766 0.24960 0.24991 0.25069 Eigenvalues --- 0.25402 0.25859 0.25933 0.27407 0.27639 Eigenvalues --- 0.29294 0.29526 0.29806 0.31654 0.32511 Eigenvalues --- 0.32983 0.33098 0.33884 0.34948 0.34979 Eigenvalues --- 0.35057 0.35134 0.35419 0.35653 0.35886 Eigenvalues --- 0.35942 0.35988 0.36021 0.36062 0.36074 Eigenvalues --- 0.36156 0.36417 0.36509 0.36559 0.36761 Eigenvalues --- 0.37208 0.41888 0.42976 0.43405 0.43650 Eigenvalues --- 0.43983 0.44942 0.45851 0.46409 0.46759 Eigenvalues --- 0.47197 0.47564 0.47974 0.48226 0.48474 Eigenvalues --- 0.49296 0.49363 0.50012 0.50435 0.53167 Eigenvalues --- 0.53760 0.54076 0.56835 0.56932 0.61928 Eigenvalues --- 0.65701 0.66578 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.27620503D-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: 0.57968 0.42032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 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3.13978 D98 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 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=-2.296130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575603 2.602846 2 9 0 -3.555520 -0.939192 1.736266 3 9 0 -6.925959 -0.954088 -1.501474 4 8 0 -0.782204 0.310131 -1.217514 5 7 0 -2.177660 1.986195 0.806229 6 7 0 1.561673 -1.046290 0.238710 7 7 0 -1.968575 2.726221 -0.303396 8 7 0 -3.789723 3.459425 0.799826 9 7 0 8.652806 0.785402 -1.743770 10 6 0 -1.501965 -0.187023 -0.117410 11 6 0 -0.865045 -1.549576 0.272171 12 6 0 -1.371993 0.812381 1.051562 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773327 -2.476919 -0.936295 15 6 0 0.490030 -1.368825 0.889342 16 6 0 -3.929120 -0.765144 0.447857 17 6 0 -3.408111 -0.224616 -1.795767 18 6 0 2.653995 -0.937605 1.067525 19 6 0 -5.261122 -0.958809 0.142356 20 6 0 -4.735915 -0.409052 -2.155705 21 6 0 -3.272559 2.426769 1.439573 22 6 0 2.394061 -1.187729 2.387597 23 6 0 -5.639509 -0.773206 -1.175257 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960302 3.596858 -0.258806 26 6 0 5.119907 -0.547980 1.251935 27 6 0 4.023267 -0.240660 -0.870654 28 6 0 6.329636 -0.198280 0.684506 29 6 0 5.228533 0.109758 -1.449158 30 6 0 6.390544 0.133375 -0.673017 31 6 0 7.638637 0.493293 -1.263961 32 1 0 -1.521601 -1.989186 1.023953 33 1 0 -0.327886 1.109792 1.131710 34 1 0 -1.694866 0.379524 1.993341 35 1 0 -0.095317 -2.053753 -1.672944 36 1 0 -1.753106 -2.610050 -1.391963 37 1 0 -0.396282 -3.451829 -0.632662 38 1 0 -1.016351 1.248810 -1.307200 39 1 0 -2.679271 0.054702 -2.541715 40 1 0 -5.972493 -1.239935 0.903184 41 1 0 -5.070492 -0.274796 -3.173317 42 1 0 -3.641613 1.975399 2.345276 43 1 0 3.068411 -1.165632 3.226096 44 1 0 -3.080713 4.355176 -1.014027 45 1 0 5.090455 -0.809663 2.300145 46 1 0 3.118780 -0.260802 -1.459948 47 1 0 7.229060 -0.182767 1.282651 48 1 0 5.277269 0.366156 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524680 4.239918 6.278902 0.000000 5 N 4.943235 3.364723 6.042938 2.975235 0.000000 6 N 2.557740 5.332899 8.664677 3.074772 4.847747 7 N 5.856304 4.484849 6.289334 2.842637 1.350046 8 N 7.009573 4.503288 5.883116 4.799259 2.183849 9 N 9.330413 12.811249 15.677450 9.461619 11.191219 10 C 3.789585 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546221 2.881774 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153046 6.363436 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979314 4.287148 16 C 5.207231 1.352726 3.580032 3.719242 3.281145 17 C 6.196127 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311115 5.653474 19 C 6.516562 2.334526 2.339633 4.849758 4.315265 20 C 7.348906 4.101441 2.349760 4.126652 4.588565 21 C 5.786591 3.390838 5.781633 4.212141 1.339416 22 C 1.711089 5.990285 10.101595 5.032799 5.785771 23 C 7.458875 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617693 11.062505 5.106275 6.648241 25 C 6.974707 4.991027 6.162935 4.057809 2.083522 26 C 4.695919 8.697739 12.363215 6.455188 7.737906 27 C 4.961598 8.044999 10.990562 4.849354 6.798700 28 C 6.066681 9.968524 13.455874 7.379325 8.784124 29 C 6.276376 9.402490 12.201073 6.018536 7.966146 30 C 6.750103 10.289764 13.386492 7.195556 8.890176 31 C 8.173335 11.677437 14.638264 8.422960 10.142688 32 H 2.790243 2.397229 6.054444 3.295108 4.035030 33 H 3.243318 3.870588 7.397826 2.522839 2.072604 34 H 3.182729 2.295024 6.430909 3.338766 2.055168 35 H 4.383060 4.983770 6.920717 2.503433 5.177222 36 H 4.821980 3.978225 5.432550 3.082294 5.112510 37 H 3.909376 4.680379 7.044871 3.826660 5.900493 38 H 5.133781 4.527407 6.309830 0.971590 2.521697 39 H 6.389513 4.478477 4.487106 2.327577 3.897564 40 H 6.933892 2.574146 2.602535 5.817144 4.981774 41 H 8.296691 5.180788 2.588291 4.749392 5.414549 42 H 5.646892 2.978783 5.845195 4.862387 2.124133 43 H 2.443596 6.793183 11.058123 6.062242 6.581112 44 H 7.928746 5.984972 6.573569 4.656924 3.121043 45 H 4.426279 8.665312 12.604260 6.936569 7.929319 46 H 4.887390 7.431170 10.068721 3.949989 6.183594 47 H 6.765478 10.820588 14.446828 8.406790 9.665286 48 H 7.096327 9.881662 12.314786 6.193450 8.313568 6 7 8 9 10 6 N 0.000000 7 N 5.195034 0.000000 8 N 7.018102 2.251947 0.000000 9 N 7.587456 10.892896 12.978320 0.000000 10 C 3.201725 2.956232 4.401334 10.330055 0.000000 11 C 2.478584 4.453258 5.824282 10.005280 1.553703 12 C 3.566760 2.419630 3.593833 10.407266 1.543436 13 C 4.633330 3.283985 4.146962 11.748507 1.526391 14 C 2.979859 5.376044 6.881348 10.007333 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501963 4.074034 4.241497 12.865158 2.558287 17 C 5.432586 3.606504 4.522708 12.103245 2.540017 18 C 1.375469 6.055675 7.805577 6.845280 4.386280 19 C 6.824036 4.961754 4.702986 14.149103 3.846347 20 C 6.767489 4.573746 4.959391 13.448206 3.829148 21 C 6.072397 2.197268 1.320271 12.451590 3.520100 22 C 2.308807 6.449267 7.896597 7.754568 4.738723 23 C 7.343766 5.146055 5.023726 14.388284 4.310675 24 C 2.447193 6.821727 8.732739 5.378979 5.498704 25 C 6.500355 1.320424 1.351861 12.040502 4.057647 26 C 3.733091 7.961535 9.779837 4.820117 6.771602 27 C 2.817655 6.710167 8.804769 4.821593 5.576598 28 C 4.863263 8.853755 10.760741 3.501610 7.872559 29 C 4.198954 7.743192 9.879633 3.502703 6.867405 30 C 5.053796 8.759815 10.810630 2.586403 7.918526 31 C 6.446536 9.909953 11.986015 1.159346 9.237316 32 H 3.318469 4.919015 5.906096 10.903081 2.133281 33 H 3.002760 2.713713 4.197051 9.435382 2.149534 34 H 3.964432 3.294982 3.911355 11.009316 2.193959 35 H 2.723053 5.313465 7.082256 9.197579 2.807672 36 H 4.011508 5.450431 6.766851 10.951523 2.749293 37 H 3.221722 6.383481 7.831532 10.053590 3.485251 38 H 3.782001 2.024129 4.125284 9.690095 1.926924 39 H 5.189273 3.556989 4.898075 11.383611 2.705870 40 H 7.565889 5.763470 5.182582 15.000257 4.704876 41 H 7.498183 5.183091 5.600950 13.838227 4.699006 42 H 6.375139 3.221530 2.147717 13.011115 3.913947 43 H 3.347980 7.278398 8.620438 7.726031 5.746742 44 H 7.231662 2.096506 2.143625 12.286223 4.891619 45 H 4.093630 8.313292 9.966626 5.620304 7.049274 46 H 2.434546 6.011747 8.165420 5.639197 4.812394 47 H 5.827071 9.776209 11.615174 3.481900 8.842567 48 H 4.825738 7.930098 10.131698 3.483991 7.206182 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431083 5.994753 5.372742 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528283 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635925 8.274186 6.575664 4.716039 27 C 5.187958 5.823456 7.003811 5.292681 4.105376 28 C 7.332085 7.776326 9.373388 7.633562 5.959290 29 C 6.545843 7.093252 8.268669 6.555627 5.487095 30 C 7.507948 7.980739 9.375643 7.629154 6.285987 31 C 8.879506 9.308861 10.672523 8.926962 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715227 1.085615 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942929 2.859630 3.754564 6.230482 5.511265 43 H 4.934082 5.325253 7.128366 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334677 6.778880 8.536794 6.902045 4.844269 46 H 4.531229 5.256086 6.165918 4.509310 3.695565 47 H 8.270658 8.661514 10.351786 8.615396 6.853901 48 H 7.004954 7.550361 8.521494 6.865150 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406300 4.185169 6.825062 4.135129 4.807214 22 C 6.627502 7.217570 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711508 1.466544 9.225503 9.080086 25 C 4.523831 4.143242 7.337632 5.119454 4.774761 26 C 9.087277 9.062016 2.503306 10.448240 10.429216 27 C 8.077996 7.488756 2.473293 9.367059 8.854546 28 C 10.277131 10.048690 3.768772 11.628328 11.426183 29 C 9.392909 8.650061 3.749522 10.663377 10.002930 30 C 10.419173 9.869263 4.258906 11.731113 11.237913 31 C 11.761249 11.082817 5.685943 13.057185 12.439412 32 H 2.761578 3.824061 4.306196 3.977801 4.789453 33 H 4.117273 4.454049 3.617674 5.440106 5.704797 34 H 2.947996 4.202087 4.637301 4.235028 5.204269 35 H 4.566876 3.786215 4.039142 5.583883 4.947045 36 H 3.394650 2.931278 5.316831 4.169760 3.784818 37 H 4.568013 4.564956 4.303040 5.521092 5.514577 38 H 3.952273 2.851349 4.887860 4.999287 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345659 4.694979 7.053575 4.010641 5.209792 43 H 7.539526 8.249239 2.209788 8.884444 9.510189 44 H 5.392085 4.657553 8.076711 5.859167 5.171169 45 H 9.207915 9.452216 2.733507 10.575133 10.796881 46 H 7.318947 6.535624 2.657481 8.560218 7.886843 47 H 11.204509 11.073744 4.641905 12.566111 12.451270 48 H 9.732052 8.733689 4.614226 10.944509 10.048963 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762313 8.797954 0.000000 24 C 7.878589 2.532867 9.734277 0.000000 25 C 2.085930 7.652772 5.207254 8.105118 0.000000 26 C 8.906056 3.021464 11.032091 1.398743 9.206075 27 C 8.104407 3.763968 9.682233 1.398495 7.991943 28 C 9.983144 4.400941 12.126405 2.417226 10.079478 29 C 9.272642 4.943521 10.907291 2.417659 8.979635 30 C 10.153731 5.204282 12.074614 2.792577 9.980261 31 C 11.406210 6.607972 13.338704 4.219633 11.089633 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776883 6.089427 4.642027 3.879259 34 H 2.643290 4.396708 5.189316 5.919747 4.126104 35 H 6.313295 4.840970 5.711879 4.818376 6.491328 36 H 5.974602 5.788529 4.304078 6.340352 6.423946 37 H 6.864768 4.694053 5.912771 5.331806 7.509857 38 H 3.744706 5.587411 5.047726 5.585471 3.223571 39 H 4.672188 7.181953 3.363874 7.314770 4.223449 40 H 4.584983 8.497378 2.156068 9.953547 5.815332 41 H 5.640015 9.352901 2.136455 9.738875 5.285545 42 H 1.077141 6.814435 4.892910 8.220890 3.142381 43 H 7.503660 1.076251 9.764925 2.938961 8.436305 44 H 3.126614 8.501058 5.733562 8.715834 1.076988 45 H 9.008611 2.724174 11.278824 2.156086 9.527872 46 H 7.515283 4.023433 8.777883 2.138731 7.299283 47 H 10.822121 5.060442 13.114495 3.397066 10.976555 48 H 9.635693 5.881502 11.055434 3.397676 9.127265 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695710 4.976516 6.799533 6.207636 7.024794 34 H 6.917448 6.425274 8.151046 7.736733 8.517271 35 H 6.166104 4.570964 7.090866 5.751021 6.917353 36 H 7.647264 6.265162 8.686719 7.492924 8.623358 37 H 6.512480 5.468150 7.586731 6.707467 7.675697 38 H 6.887039 5.273220 7.747548 6.349502 7.517212 39 H 8.693802 6.914022 9.572508 7.983112 9.260657 40 H 11.119432 10.200994 12.348087 11.524677 12.538544 41 H 11.113133 9.380825 12.035430 10.449427 11.737694 42 H 9.182977 8.602529 10.339673 9.826385 10.637073 43 H 2.913321 4.307050 4.246297 5.305728 5.284606 44 H 9.819659 8.462198 10.591206 9.341118 10.375192 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341750 3.322685 0.000000 34 H 9.886214 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234169 4.681991 0.000000 36 H 9.892015 2.505138 4.715655 4.516772 1.771068 37 H 8.973430 2.479927 4.891429 4.823015 1.768440 38 H 8.688009 4.021712 2.538030 3.479887 3.448042 39 H 10.405971 4.269855 4.487347 4.652021 3.446326 40 H 13.891128 4.515130 6.118418 4.702040 6.468379 41 H 12.874687 5.757676 6.553065 6.206234 5.492557 42 H 11.935965 4.685966 3.633566 2.541751 6.704951 43 H 6.618127 5.157120 4.593347 5.157131 5.899027 44 H 11.396537 6.843619 4.766001 5.174036 7.100784 45 H 4.570971 6.836610 5.865830 6.895570 6.650220 46 H 4.586521 5.539874 4.524901 5.958726 3.686524 47 H 2.666466 8.938912 7.668176 8.969822 8.116811 48 H 2.667199 8.010818 6.718798 8.293305 5.949841 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046410 4.599161 2.390653 0.000000 40 H 4.994811 6.192368 5.970175 4.938494 0.000000 41 H 4.430766 6.196507 4.715912 2.495081 4.285203 42 H 6.209650 6.989641 4.556370 5.338338 4.225045 43 H 6.830800 5.667522 6.562437 8.233632 9.334848 44 H 7.100686 8.264438 3.741263 4.581382 6.583567 45 H 7.981691 6.759193 7.385346 9.195617 11.159098 46 H 5.409146 4.818995 4.404721 5.906535 9.444275 47 H 9.681145 8.514754 8.760339 10.623426 13.249249 48 H 7.714031 7.088298 6.465729 7.962756 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128616 0.000000 43 H 10.391719 7.460988 0.000000 44 H 5.482553 4.154861 9.288148 0.000000 45 H 11.553775 9.165567 2.252279 10.218967 0.000000 46 H 8.366601 8.073613 4.772867 7.742081 4.281010 47 H 13.082167 11.133660 4.696169 11.496046 2.449882 48 H 10.389593 10.275652 6.323408 9.379177 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946637945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548397435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000609 -0.000003406 -0.000002118 2 9 0.000000370 -0.000003673 -0.000000992 3 9 0.000000207 -0.000000295 -0.000000910 4 8 -0.000000224 0.000001456 0.000000607 5 7 -0.000000507 -0.000001877 0.000002844 6 7 0.000000335 0.000000195 -0.000001333 7 7 -0.000001103 -0.000000193 0.000004185 8 7 -0.000001288 -0.000002283 0.000005055 9 7 -0.000000441 0.000005439 0.000000907 10 6 0.000000005 -0.000000353 -0.000000029 11 6 0.000000559 -0.000000690 -0.000001967 12 6 -0.000000282 -0.000001945 0.000001336 13 6 0.000000111 -0.000000345 -0.000000352 14 6 0.000000780 0.000001057 -0.000003284 15 6 0.000000409 -0.000001092 -0.000001821 16 6 0.000000316 -0.000001973 -0.000000755 17 6 -0.000000059 0.000001335 -0.000000041 18 6 0.000000477 -0.000000557 -0.000001254 19 6 0.000000215 -0.000002035 -0.000000990 20 6 0.000000052 0.000001388 -0.000000218 21 6 -0.000000822 -0.000003211 0.000003688 22 6 0.000000495 -0.000002503 -0.000001721 23 6 0.000000221 -0.000000292 -0.000000729 24 6 0.000000129 0.000000660 -0.000000806 25 6 -0.000001171 -0.000000797 0.000005299 26 6 0.000000101 -0.000000018 -0.000000895 27 6 -0.000000045 0.000002593 -0.000000242 28 6 0.000000039 0.000001153 -0.000000216 29 6 -0.000000318 0.000003859 -0.000000026 30 6 -0.000000209 0.000003124 0.000000144 31 6 0.000000117 0.000004498 0.000000330 32 1 0.000000704 -0.000001965 -0.000002592 33 1 -0.000000389 -0.000001714 0.000001708 34 1 -0.000000090 -0.000003384 0.000000770 35 1 0.000000604 0.000002308 -0.000002737 36 1 0.000000803 0.000001339 -0.000003449 37 1 0.000001132 0.000000744 -0.000004683 38 1 -0.000000506 0.000001470 0.000001940 39 1 -0.000000173 0.000002625 0.000000347 40 1 0.000000428 -0.000003337 -0.000001324 41 1 -0.000000073 0.000002689 -0.000000012 42 1 -0.000000669 -0.000004594 0.000003167 43 1 0.000000499 -0.000003468 -0.000001620 44 1 -0.000001598 0.000000351 0.000006405 45 1 0.000000363 -0.000001494 -0.000001221 46 1 0.000000008 0.000003158 -0.000000361 47 1 0.000000127 0.000000677 -0.000000427 48 1 -0.000000248 0.000005376 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001939 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 0.000000058 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= -2.50D-11 DEPred=-2.30D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00259 0.00304 0.00431 0.00607 Eigenvalues --- 0.00797 0.01018 0.01397 0.01577 0.01603 Eigenvalues --- 0.01850 0.01890 0.01968 0.02122 0.02139 Eigenvalues --- 0.02181 0.02187 0.02208 0.02227 0.02239 Eigenvalues --- 0.02243 0.02249 0.02257 0.02287 0.02311 Eigenvalues --- 0.02315 0.02329 0.02350 0.02366 0.02511 Eigenvalues --- 0.02533 0.02576 0.03180 0.03881 0.04148 Eigenvalues --- 0.04910 0.05030 0.05241 0.05633 0.05684 Eigenvalues --- 0.05781 0.06032 0.06229 0.06525 0.06661 Eigenvalues --- 0.07739 0.08424 0.08510 0.09327 0.12623 Eigenvalues --- 0.14890 0.15298 0.15653 0.15994 0.15998 Eigenvalues --- 0.16001 0.16008 0.16014 0.16019 0.16046 Eigenvalues --- 0.16056 0.16095 0.16216 0.16855 0.17183 Eigenvalues --- 0.18456 0.19941 0.20977 0.22003 0.22311 Eigenvalues --- 0.22770 0.23002 0.23377 0.24129 0.24186 Eigenvalues --- 0.24579 0.24780 0.24953 0.25001 0.25069 Eigenvalues --- 0.25327 0.25807 0.25932 0.27392 0.27608 Eigenvalues --- 0.29274 0.29571 0.29779 0.31645 0.32583 Eigenvalues --- 0.32999 0.33124 0.33859 0.34923 0.34980 Eigenvalues --- 0.35068 0.35129 0.35421 0.35627 0.35883 Eigenvalues --- 0.35940 0.35987 0.36026 0.36062 0.36076 Eigenvalues --- 0.36164 0.36414 0.36511 0.36560 0.36761 Eigenvalues --- 0.37073 0.41855 0.42976 0.43466 0.43635 Eigenvalues --- 0.44106 0.45034 0.45872 0.46400 0.46936 Eigenvalues --- 0.47192 0.47564 0.48033 0.48222 0.48462 Eigenvalues --- 0.49224 0.49312 0.50055 0.50441 0.53194 Eigenvalues --- 0.53791 0.54209 0.56803 0.56939 0.61905 Eigenvalues --- 0.65701 0.66605 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.75234517D-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: 0.50636 0.49364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001356 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 3.29597 -0.00000 -0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 -0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 -0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 0.00000 -0.00000 1.89721 A11 1.92986 0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 0.00000 2.03366 A30 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 -0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 0.00000 2.15997 A42 2.12913 -0.00000 -0.00000 0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 -0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 -0.00000 0.00000 -0.00000 2.04424 A49 2.11390 0.00000 -0.00000 0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 -0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 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A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 -0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09609 0.00000 -0.00000 0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D4 3.13656 0.00000 -0.00000 0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 -0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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 0.000014 0.000004 NO Predicted change in Energy=-1.578413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575601 2.602851 2 9 0 -3.555522 -0.939189 1.736267 3 9 0 -6.925956 -0.954091 -1.501477 4 8 0 -0.782202 0.310128 -1.217511 5 7 0 -2.177660 1.986197 0.806225 6 7 0 1.561672 -1.046290 0.238715 7 7 0 -1.968569 2.726223 -0.303399 8 7 0 -3.789725 3.459424 0.799810 9 7 0 8.652801 0.785408 -1.743775 10 6 0 -1.501965 -0.187024 -0.117407 11 6 0 -0.865045 -1.549576 0.272177 12 6 0 -1.371994 0.812382 1.051562 13 6 0 -2.968244 -0.396568 -0.486171 14 6 0 -0.773327 -2.476922 -0.936286 15 6 0 0.490030 -1.368824 0.889347 16 6 0 -3.929121 -0.765144 0.447858 17 6 0 -3.408108 -0.224619 -1.795766 18 6 0 2.653996 -0.937605 1.067528 19 6 0 -5.261121 -0.958809 0.142355 20 6 0 -4.735912 -0.409055 -2.155706 21 6 0 -3.272564 2.426769 1.439562 22 6 0 2.394063 -1.187728 2.387601 23 6 0 -5.639507 -0.773208 -1.175258 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960298 3.596858 -0.258816 26 6 0 5.119912 -0.548004 1.251929 27 6 0 4.023260 -0.240636 -0.870648 28 6 0 6.329640 -0.198303 0.684498 29 6 0 5.228525 0.109784 -1.449153 30 6 0 6.390541 0.133377 -0.673019 31 6 0 7.638633 0.493298 -1.263965 32 1 0 -1.521601 -1.989184 1.023961 33 1 0 -0.327887 1.109794 1.131712 34 1 0 -1.694869 0.379528 1.993342 35 1 0 -0.095318 -2.053758 -1.672936 36 1 0 -1.753107 -2.610054 -1.391953 37 1 0 -0.396283 -3.451831 -0.632651 38 1 0 -1.016347 1.248807 -1.307199 39 1 0 -2.679267 0.054698 -2.541714 40 1 0 -5.972494 -1.239934 0.903183 41 1 0 -5.070488 -0.274800 -3.173318 42 1 0 -3.641623 1.975399 2.345263 43 1 0 3.068414 -1.165630 3.226098 44 1 0 -3.080705 4.355175 -1.014038 45 1 0 5.090465 -0.809708 2.300134 46 1 0 3.118769 -0.260760 -1.459935 47 1 0 7.229068 -0.182808 1.282637 48 1 0 5.277255 0.366201 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524680 4.239918 6.278901 0.000000 5 N 4.943239 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664676 3.074770 4.847747 7 N 5.856305 4.484853 6.289339 2.842637 1.350046 8 N 7.009579 4.503288 5.883110 4.799255 2.183849 9 N 9.330413 12.811248 15.677443 9.461613 11.191214 10 C 3.789587 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546224 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153044 6.363435 2.801216 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287148 16 C 5.207235 1.352726 3.580032 3.719242 3.281146 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245424 9.918444 4.311113 5.653476 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588564 21 C 5.786597 3.390837 5.781626 4.212138 1.339416 22 C 1.711089 5.990289 10.101597 5.032798 5.785775 23 C 7.458878 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617694 11.062503 5.106272 6.648240 25 C 6.974710 4.991029 6.162937 4.057807 2.083522 26 C 4.695920 8.697745 12.363216 6.455190 7.737918 27 C 4.961597 8.044994 10.990555 4.849342 6.798683 28 C 6.066682 9.968529 13.455874 7.379325 8.784134 29 C 6.276375 9.402486 12.201065 6.018524 7.966130 30 C 6.750103 10.289764 13.386487 7.195551 8.890173 31 C 8.173335 11.677436 14.638258 8.422955 10.142684 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243320 3.870588 7.397826 2.522839 2.072603 34 H 3.182735 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983768 6.920714 2.503433 5.177221 36 H 4.821980 3.978222 5.432548 3.082296 5.112510 37 H 3.909374 4.680378 7.044871 3.826660 5.900493 38 H 5.133781 4.527408 6.309832 0.971590 2.521696 39 H 6.389515 4.478477 4.487105 2.327577 3.897562 40 H 6.933896 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646901 2.978777 5.845183 4.862383 2.124133 43 H 2.443596 6.793188 11.058126 6.062241 6.581115 44 H 7.928748 5.984975 6.573573 4.656922 3.121043 45 H 4.426280 8.665322 12.604264 6.936575 7.929343 46 H 4.887389 7.431160 10.068711 3.949969 6.183563 47 H 6.765479 10.820595 14.446830 8.406793 9.665303 48 H 7.096326 9.881654 12.314775 6.193434 8.313542 6 7 8 9 10 6 N 0.000000 7 N 5.195031 0.000000 8 N 7.018101 2.251947 0.000000 9 N 7.587456 10.892885 12.978314 0.000000 10 C 3.201724 2.956234 4.401331 10.330051 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566761 2.419630 3.593833 10.407264 1.543436 13 C 4.633329 3.283989 4.146958 11.748502 1.526391 14 C 2.979859 5.376046 6.881344 10.007334 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074039 4.241494 12.865155 2.558287 17 C 5.432584 3.606508 4.522701 12.103238 2.540017 18 C 1.375469 6.055673 7.805580 6.845280 4.386280 19 C 6.824035 4.961760 4.702982 14.149099 3.846347 20 C 6.767488 4.573751 4.959383 13.448199 3.829148 21 C 6.072398 2.197268 1.320271 12.451587 3.520097 22 C 2.308807 6.449267 7.896602 7.754569 4.738724 23 C 7.343765 5.146060 5.023719 14.388278 4.310675 24 C 2.447193 6.821722 8.732740 5.378979 5.498703 25 C 6.500352 1.320424 1.351861 12.040491 4.057646 26 C 3.733090 7.961544 9.779853 4.820118 6.771606 27 C 2.817655 6.710144 8.804750 4.821593 5.576590 28 C 4.863262 8.853760 10.760754 3.501610 7.872561 29 C 4.198954 7.743169 9.879614 3.502704 6.867397 30 C 5.053795 8.759805 10.810626 2.586403 7.918523 31 C 6.446536 9.909943 11.986010 1.159346 9.237313 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002761 2.713711 4.197053 9.435380 2.149534 34 H 3.964434 3.294982 3.911355 11.009317 2.193959 35 H 2.723053 5.313466 7.082252 9.197579 2.807672 36 H 4.011508 5.450434 6.766846 10.951523 2.749294 37 H 3.221723 6.383482 7.831529 10.053592 3.485251 38 H 3.781997 2.024129 4.125281 9.690086 1.926924 39 H 5.189270 3.556992 4.898067 11.383603 2.705870 40 H 7.565889 5.763476 5.182579 15.000254 4.704875 41 H 7.498181 5.183095 5.600941 13.838218 4.699006 42 H 6.375141 3.221530 2.147717 13.011117 3.913943 43 H 3.347980 7.278397 8.620445 7.726032 5.746743 44 H 7.231658 2.096506 2.143625 12.286208 4.891619 45 H 4.093629 8.313312 9.966656 5.620305 7.049282 46 H 2.434547 6.011709 8.165385 5.639197 4.812380 47 H 5.827070 9.776221 11.615196 3.481900 8.842572 48 H 4.825738 7.930063 10.131666 3.483991 7.206170 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535402 3.650810 1.392152 3.571224 4.869755 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372743 22 C 3.902273 4.468626 6.135049 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495273 24 C 4.917639 5.528284 6.988325 5.287374 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635935 8.274188 6.575658 4.716039 27 C 5.187958 5.823444 7.003804 5.292687 4.105375 28 C 7.332084 7.776335 9.373389 7.633557 5.959289 29 C 6.545843 7.093241 8.268661 6.555632 5.487094 30 C 7.507947 7.980738 9.375639 7.629154 6.285987 31 C 8.879505 9.308860 10.672519 8.926962 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222451 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734431 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652001 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942926 2.859630 3.754556 6.230477 5.511268 43 H 4.934082 5.325256 7.128368 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778900 8.536801 6.902034 4.844268 46 H 4.531229 5.256063 6.165905 4.509323 3.695565 47 H 8.270656 8.661528 10.351790 8.615388 6.853900 48 H 7.004953 7.550343 8.521482 6.865158 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742099 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406296 4.185162 6.825066 4.135123 4.807207 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711505 1.466544 9.225502 9.080083 25 C 4.523833 4.143240 7.337631 5.119456 4.774760 26 C 9.087281 9.062017 2.503305 10.448243 10.429216 27 C 8.077990 7.488747 2.473293 9.367053 8.854538 28 C 10.277134 10.048689 3.768772 11.628329 11.426181 29 C 9.392903 8.650052 3.749521 10.663371 10.002920 30 C 10.419171 9.869258 4.258906 11.731110 11.237907 31 C 11.761247 11.082811 5.685943 13.057182 12.439405 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786213 4.039142 5.583880 4.947042 36 H 3.394648 2.931278 5.316831 4.169757 3.784817 37 H 4.568012 4.564956 4.303039 5.521091 5.514577 38 H 3.952274 2.851351 4.887856 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345650 4.694969 7.053581 4.010631 5.209780 43 H 7.539529 8.249240 2.209788 8.884447 9.510190 44 H 5.392088 4.657554 8.076709 5.859171 5.171170 45 H 9.207923 9.452220 2.733507 10.575140 10.796885 46 H 7.318936 6.535611 2.657481 8.560208 7.886831 47 H 11.204514 11.073745 4.641905 12.566115 12.451271 48 H 9.732042 8.733675 4.614226 10.944499 10.048950 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762305 8.797956 0.000000 24 C 7.878591 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207255 8.105115 0.000000 26 C 8.906073 3.021465 11.032092 1.398743 9.206086 27 C 8.104391 3.763967 9.682225 1.398495 7.991920 28 C 9.983158 4.400942 12.126405 2.417226 10.079486 29 C 9.272627 4.943521 10.907283 2.417659 8.979611 30 C 10.153730 5.204282 12.074610 2.792577 9.980253 31 C 11.406208 6.607972 13.338699 4.219634 11.089623 32 H 4.768567 4.223064 4.824138 5.677384 5.909249 33 H 3.240420 3.776886 6.089427 4.642028 3.879259 34 H 2.643291 4.396714 5.189316 5.919750 4.126104 35 H 6.313292 4.840970 5.711875 4.818376 6.491326 36 H 5.974597 5.788528 4.304075 6.340352 6.423945 37 H 6.864765 4.694051 5.912770 5.331806 7.509856 38 H 3.744703 5.587409 5.047728 5.585466 3.223568 39 H 4.672181 7.181952 3.363874 7.314766 4.223446 40 H 4.584979 8.497381 2.156068 9.953547 5.815335 41 H 5.640006 9.352902 2.136454 9.738872 5.285543 42 H 1.077141 6.814445 4.892898 8.220895 3.142381 43 H 7.503668 1.076251 9.764928 2.938961 8.436307 44 H 3.126614 8.501059 5.733565 8.715829 1.076988 45 H 9.008641 2.724176 11.278829 2.156086 9.527897 46 H 7.515253 4.023432 8.777872 2.138731 7.299244 47 H 10.822143 5.060443 13.114498 3.397066 10.976572 48 H 9.635667 5.881501 11.055423 3.397677 9.127228 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489069 8.365823 33 H 5.695723 4.976503 6.799542 6.207624 7.024793 34 H 6.917460 6.425266 8.151056 7.736726 8.517273 35 H 6.166098 4.570970 7.090861 5.751026 6.917353 36 H 7.647258 6.265167 8.686714 7.492929 8.623357 37 H 6.512470 5.468161 7.586723 6.707476 7.675697 38 H 6.887042 5.273202 7.747549 6.349485 7.517205 39 H 8.693801 6.914012 9.572506 7.983101 9.260650 40 H 11.119436 10.200989 12.348090 11.524671 12.538542 41 H 11.113132 9.380816 12.035428 10.449417 11.737687 42 H 9.182997 8.602518 10.339690 9.826374 10.637076 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819669 8.462172 10.591212 9.341091 10.375181 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341748 3.322684 0.000000 34 H 9.886215 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234171 4.681992 0.000000 36 H 9.892015 2.505137 4.715656 4.516771 1.771068 37 H 8.973431 2.479928 4.891429 4.823016 1.768440 38 H 8.688000 4.021712 2.538029 3.479886 3.448042 39 H 10.405963 4.269857 4.487347 4.652020 3.446325 40 H 13.891126 4.515131 6.118418 4.702039 6.468376 41 H 12.874679 5.757678 6.553065 6.206233 5.492554 42 H 11.935967 4.685963 3.633569 2.541751 6.704946 43 H 6.618127 5.157120 4.593349 5.157137 5.899026 44 H 11.396524 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865853 6.895590 6.650210 46 H 4.586521 5.539875 4.524874 5.958709 3.686538 47 H 2.666467 8.938910 7.668191 8.969837 8.116804 48 H 2.667199 8.010819 6.718778 8.293291 5.949850 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789102 0.000000 39 H 3.046412 4.599161 2.390654 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209642 6.989637 4.556367 5.338330 4.225035 43 H 6.830800 5.667520 6.562435 8.233632 9.334852 44 H 7.100687 8.264437 3.741261 4.581380 6.583572 45 H 7.981681 6.759175 7.385356 9.195620 11.159105 46 H 5.409157 4.819016 4.404691 5.906520 9.444266 47 H 9.681138 8.514741 8.760345 10.623426 13.249254 48 H 7.714039 7.088314 6.465704 7.962741 11.861762 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391719 7.461000 0.000000 44 H 5.482554 4.154861 9.288148 0.000000 45 H 11.553777 9.165599 2.252284 10.218991 0.000000 46 H 8.366588 8.073589 4.772865 7.742038 4.281010 47 H 13.082167 11.133685 4.696171 11.496061 2.449883 48 H 10.389579 10.275631 6.323406 9.379135 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948219869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549979307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000622 -0.000003408 -0.000002059 2 9 0.000000349 -0.000003668 -0.000001047 3 9 0.000000248 -0.000000290 -0.000000899 4 8 -0.000000188 0.000001416 0.000000616 5 7 -0.000000730 -0.000001889 0.000003129 6 7 0.000000351 0.000000206 -0.000001377 7 7 -0.000000939 -0.000000294 0.000003977 8 7 -0.000001114 -0.000002469 0.000005206 9 7 -0.000000388 0.000005435 0.000000889 10 6 0.000000047 -0.000000366 -0.000000097 11 6 0.000000468 -0.000000653 -0.000001995 12 6 -0.000000260 -0.000001935 0.000001330 13 6 0.000000055 -0.000000352 -0.000000222 14 6 0.000000788 0.000001021 -0.000003298 15 6 0.000000524 -0.000001081 -0.000001837 16 6 0.000000212 -0.000002002 -0.000000769 17 6 -0.000000027 0.000001340 -0.000000032 18 6 0.000000277 -0.000000586 -0.000001299 19 6 0.000000366 -0.000002012 -0.000000966 20 6 0.000000000 0.000001384 -0.000000239 21 6 -0.000000850 -0.000003130 0.000003637 22 6 0.000000478 -0.000002530 -0.000001627 23 6 0.000000150 -0.000000316 -0.000000693 24 6 0.000000198 0.000000693 -0.000000838 25 6 -0.000001394 -0.000000614 0.000005326 26 6 0.000000206 0.000000017 -0.000000850 27 6 0.000000034 0.000002612 -0.000000376 28 6 0.000000074 0.000001245 -0.000000432 29 6 -0.000000120 0.000003824 0.000000102 30 6 -0.000000145 0.000003140 0.000000065 31 6 -0.000000261 0.000004413 0.000000507 32 1 0.000000692 -0.000001961 -0.000002583 33 1 -0.000000364 -0.000001701 0.000001716 34 1 -0.000000084 -0.000003401 0.000000750 35 1 0.000000615 0.000002320 -0.000002737 36 1 0.000000808 0.000001345 -0.000003441 37 1 0.000001134 0.000000747 -0.000004682 38 1 -0.000000528 0.000001484 0.000001935 39 1 -0.000000149 0.000002639 0.000000324 40 1 0.000000432 -0.000003334 -0.000001354 41 1 -0.000000074 0.000002695 -0.000000033 42 1 -0.000000602 -0.000004544 0.000003039 43 1 0.000000505 -0.000003463 -0.000001619 44 1 -0.000001570 0.000000342 0.000006385 45 1 0.000000338 -0.000001453 -0.000001198 46 1 -0.000000006 0.000003108 -0.000000350 47 1 0.000000083 0.000000715 -0.000000424 48 1 -0.000000259 0.000005310 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 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= 3.18D-12 DEPred=-1.58D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00251 0.00315 0.00351 0.00621 Eigenvalues --- 0.00792 0.01018 0.01397 0.01568 0.01602 Eigenvalues --- 0.01846 0.01882 0.01969 0.02122 0.02139 Eigenvalues --- 0.02180 0.02189 0.02208 0.02227 0.02239 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02346 0.02360 0.02514 Eigenvalues --- 0.02535 0.02576 0.03181 0.03871 0.04128 Eigenvalues --- 0.04867 0.04994 0.05249 0.05634 0.05683 Eigenvalues --- 0.05780 0.06040 0.06261 0.06546 0.06758 Eigenvalues --- 0.07797 0.08412 0.08513 0.09351 0.12549 Eigenvalues --- 0.14942 0.15323 0.15649 0.15996 0.16000 Eigenvalues --- 0.16001 0.16007 0.16014 0.16021 0.16047 Eigenvalues --- 0.16066 0.16094 0.16215 0.16825 0.17176 Eigenvalues --- 0.18479 0.20025 0.21137 0.21996 0.22318 Eigenvalues --- 0.22747 0.23012 0.23387 0.24129 0.24215 Eigenvalues --- 0.24562 0.24769 0.24957 0.24995 0.25070 Eigenvalues --- 0.25395 0.25849 0.25936 0.27372 0.27632 Eigenvalues --- 0.29313 0.29536 0.29818 0.31656 0.32613 Eigenvalues --- 0.32974 0.33110 0.33929 0.34944 0.34979 Eigenvalues --- 0.35056 0.35140 0.35423 0.35657 0.35886 Eigenvalues --- 0.35942 0.35988 0.36022 0.36062 0.36067 Eigenvalues --- 0.36158 0.36426 0.36510 0.36560 0.36761 Eigenvalues --- 0.37206 0.41860 0.42977 0.43417 0.43657 Eigenvalues --- 0.44012 0.44942 0.45834 0.46417 0.46853 Eigenvalues --- 0.47202 0.47577 0.47987 0.48221 0.48473 Eigenvalues --- 0.49273 0.49323 0.50027 0.50423 0.53218 Eigenvalues --- 0.53755 0.54123 0.56812 0.56937 0.61906 Eigenvalues --- 0.65710 0.66658 1.29171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.04427392D-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: 0.70520 0.29480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 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 3.29597 0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 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-0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.057529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575606 2.602848 2 9 0 -3.555521 -0.939188 1.736268 3 9 0 -6.925958 -0.954088 -1.501473 4 8 0 -0.782203 0.310126 -1.217514 5 7 0 -2.177657 1.986196 0.806224 6 7 0 1.561672 -1.046291 0.238713 7 7 0 -1.968569 2.726221 -0.303401 8 7 0 -3.789720 3.459426 0.799814 9 7 0 8.652801 0.785412 -1.743771 10 6 0 -1.501965 -0.187025 -0.117409 11 6 0 -0.865046 -1.549578 0.272175 12 6 0 -1.371991 0.812381 1.051560 13 6 0 -2.968244 -0.396568 -0.486171 14 6 0 -0.773328 -2.476923 -0.936289 15 6 0 0.490029 -1.368826 0.889345 16 6 0 -3.929120 -0.765143 0.447859 17 6 0 -3.408110 -0.224619 -1.795766 18 6 0 2.653995 -0.937607 1.067527 19 6 0 -5.261122 -0.958807 0.142357 20 6 0 -4.735914 -0.409054 -2.155704 21 6 0 -3.272559 2.426770 1.439564 22 6 0 2.394061 -1.187731 2.387599 23 6 0 -5.639509 -0.773206 -1.175255 24 6 0 3.949907 -0.572971 0.485804 25 6 0 -2.960296 3.596858 -0.258815 26 6 0 5.119910 -0.547997 1.251932 27 6 0 4.023261 -0.240642 -0.870649 28 6 0 6.329638 -0.198294 0.684502 29 6 0 5.228526 0.109779 -1.449154 30 6 0 6.390541 0.133379 -0.673017 31 6 0 7.638633 0.493301 -1.263962 32 1 0 -1.521602 -1.989185 1.023957 33 1 0 -0.327884 1.109792 1.131709 34 1 0 -1.694866 0.379527 1.993341 35 1 0 -0.095318 -2.053759 -1.672939 36 1 0 -1.753108 -2.610054 -1.391957 37 1 0 -0.396284 -3.451832 -0.632655 38 1 0 -1.016348 1.248805 -1.307202 39 1 0 -2.679270 0.054697 -2.541715 40 1 0 -5.972494 -1.239931 0.903186 41 1 0 -5.070491 -0.274800 -3.173317 42 1 0 -3.641615 1.975401 2.345267 43 1 0 3.068412 -1.165635 3.226097 44 1 0 -3.080704 4.355175 -1.014037 45 1 0 5.090461 -0.809695 2.300137 46 1 0 3.118771 -0.260772 -1.459938 47 1 0 7.229064 -0.182794 1.282642 48 1 0 5.277258 0.366191 -2.497537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524681 4.239918 6.278901 0.000000 5 N 4.943239 3.364723 6.042938 2.975234 0.000000 6 N 2.557740 5.332898 8.664676 3.074770 4.847744 7 N 5.856307 4.484851 6.289337 2.842637 1.350046 8 N 7.009579 4.503288 5.883113 4.799257 2.183849 9 N 9.330413 12.811246 15.677446 9.461614 11.191209 10 C 3.789587 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979314 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281145 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311114 5.653473 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588565 21 C 5.786596 3.390837 5.781629 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032800 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617692 11.062503 5.106273 6.648237 25 C 6.974711 4.991028 6.162936 4.057807 2.083522 26 C 4.695920 8.697742 12.363215 6.455189 7.737911 27 C 4.961597 8.044994 10.990558 4.849345 6.798683 28 C 6.066681 9.968525 13.455874 7.379325 8.784127 29 C 6.276375 9.402485 12.201068 6.018527 7.966130 30 C 6.750103 10.289762 13.386489 7.195552 8.890169 31 C 8.173335 11.677434 14.638260 8.422956 10.142680 32 H 2.790243 2.397229 6.054444 3.295108 4.035031 33 H 3.243322 3.870588 7.397826 2.522839 2.072603 34 H 3.182733 2.295024 6.430908 3.338766 2.055169 35 H 4.383059 4.983770 6.920717 2.503433 5.177221 36 H 4.821979 3.978225 5.432550 3.082294 5.112510 37 H 3.909373 4.680379 7.044872 3.826660 5.900493 38 H 5.133783 4.527408 6.309831 0.971590 2.521696 39 H 6.389515 4.478477 4.487106 2.327577 3.897563 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414549 42 H 5.646899 2.978779 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058124 6.062242 6.581114 44 H 7.928749 5.984974 6.573571 4.656923 3.121043 45 H 4.426279 8.665317 12.604262 6.936574 7.929333 46 H 4.887389 7.431161 10.068714 3.949974 6.183568 47 H 6.765479 10.820591 14.446829 8.406792 9.665294 48 H 7.096326 9.881655 12.314779 6.193438 8.313544 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587456 10.892883 12.978309 0.000000 10 C 3.201723 2.956233 4.401333 10.330051 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566758 2.419630 3.593833 10.407260 1.543436 13 C 4.633329 3.283987 4.146960 11.748503 1.526391 14 C 2.979860 5.376045 6.881346 10.007335 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501962 4.074037 4.241496 12.865154 2.558287 17 C 5.432585 3.606507 4.522705 12.103240 2.540017 18 C 1.375469 6.055673 7.805577 6.845281 4.386279 19 C 6.824035 4.961758 4.702983 14.149100 3.846347 20 C 6.767488 4.573749 4.959386 13.448202 3.829148 21 C 6.072395 2.197268 1.320271 12.451581 3.520098 22 C 2.308807 6.449267 7.896600 7.754569 4.738724 23 C 7.343765 5.146058 5.023722 14.388280 4.310675 24 C 2.447193 6.821721 8.732735 5.378979 5.498703 25 C 6.500351 1.320424 1.351861 12.040487 4.057646 26 C 3.733090 7.961538 9.779844 4.820118 6.771604 27 C 2.817654 6.710147 8.804750 4.821593 5.576591 28 C 4.863263 8.853755 10.760745 3.501610 7.872559 29 C 4.198954 7.743171 9.879614 3.502704 6.867397 30 C 5.053795 8.759804 10.810621 2.586403 7.918523 31 C 6.446536 9.909941 11.986005 1.159346 9.237313 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002758 2.713712 4.197052 9.435375 2.149534 34 H 3.964431 3.294982 3.911355 11.009312 2.193959 35 H 2.723054 5.313465 7.082254 9.197581 2.807672 36 H 4.011509 5.450432 6.766849 10.951525 2.749294 37 H 3.221724 6.383481 7.831530 10.053594 3.485251 38 H 3.781998 2.024129 4.125282 9.690086 1.926924 39 H 5.189271 3.556991 4.898071 11.383605 2.705870 40 H 7.565889 5.763473 5.182580 15.000254 4.704876 41 H 7.498182 5.183094 5.600945 13.838222 4.699006 42 H 6.375138 3.221530 2.147717 13.011109 3.913945 43 H 3.347980 7.278398 8.620442 7.726032 5.746743 44 H 7.231658 2.096506 2.143625 12.286206 4.891619 45 H 4.093629 8.313304 9.966644 5.620305 7.049279 46 H 2.434546 6.011716 8.165391 5.639197 4.812382 47 H 5.827071 9.776214 11.615184 3.481900 8.842569 48 H 4.825738 7.930068 10.131669 3.483991 7.206172 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389906 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372742 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528281 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635929 8.274187 6.575661 4.716039 27 C 5.187958 5.823444 7.003805 5.292687 4.105375 28 C 7.332084 7.776329 9.373388 7.633560 5.959290 29 C 6.545843 7.093240 8.268662 6.555632 5.487094 30 C 7.507947 7.980734 9.375640 7.629155 6.285987 31 C 8.879505 9.308856 10.672519 8.926964 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734433 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230480 5.511266 43 H 4.934082 5.325255 7.128368 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334676 6.778891 8.536798 6.902038 4.844268 46 H 4.531229 5.256066 6.165908 4.509320 3.695565 47 H 8.270657 8.661520 10.351788 8.615391 6.853900 48 H 7.004953 7.550344 8.521485 6.865157 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185165 6.825062 4.135125 4.807210 22 C 6.627504 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881462 7.711506 1.466544 9.225502 9.080084 25 C 4.523832 4.143241 7.337630 5.119455 4.774761 26 C 9.087279 9.062017 2.503305 10.448241 10.429216 27 C 8.077991 7.488750 2.473293 9.367055 8.854541 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392904 8.650055 3.749521 10.663372 10.002924 30 C 10.419170 9.869259 4.258906 11.731110 11.237909 31 C 11.761247 11.082813 5.685943 13.057182 12.439408 32 H 2.761578 3.824061 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617673 5.440106 5.704797 34 H 2.947995 4.202086 4.637301 4.235028 5.204269 35 H 4.566876 3.786215 4.039142 5.583883 4.947044 36 H 3.394650 2.931278 5.316831 4.169760 3.784818 37 H 4.568013 4.564956 4.303040 5.521093 5.514578 38 H 3.952273 2.851350 4.887858 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694973 7.053576 4.010635 5.209785 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657554 8.076708 5.859170 5.171170 45 H 9.207919 9.452219 2.733507 10.575137 10.796884 46 H 7.318938 6.535615 2.657481 8.560211 7.886835 47 H 11.204512 11.073745 4.641905 12.566113 12.451271 48 H 9.732044 8.733679 4.614226 10.944501 10.048954 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878586 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207254 8.105112 0.000000 26 C 8.906064 3.021465 11.032091 1.398743 9.206080 27 C 8.104391 3.763968 9.682228 1.398494 7.991922 28 C 9.983149 4.400942 12.126405 2.417226 10.079479 29 C 9.272626 4.943521 10.907285 2.417659 8.979613 30 C 10.153725 5.204282 12.074611 2.792577 9.980250 31 C 11.406202 6.607972 13.338701 4.219634 11.089620 32 H 4.768568 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642024 3.879259 34 H 2.643291 4.396711 5.189316 5.919746 4.126104 35 H 6.313293 4.840969 5.711878 4.818377 6.491326 36 H 5.974600 5.788528 4.304078 6.340353 6.423945 37 H 6.864766 4.694051 5.912771 5.331808 7.509857 38 H 3.744704 5.587411 5.047727 5.585466 3.223569 39 H 4.672184 7.181953 3.363874 7.314767 4.223448 40 H 4.584980 8.497379 2.156068 9.953546 5.815333 41 H 5.640010 9.352902 2.136455 9.738874 5.285544 42 H 1.077141 6.814440 4.892902 8.220889 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501059 5.733564 8.715827 1.076988 45 H 9.008629 2.724176 11.278827 2.156086 9.527887 46 H 7.515257 4.023432 8.777875 2.138731 7.299251 47 H 10.822132 5.060443 13.114497 3.397066 10.976563 48 H 9.635669 5.881501 11.055426 3.397677 9.127233 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695715 4.976502 6.799535 6.207622 7.024788 34 H 6.917453 6.425264 8.151049 7.736724 8.517268 35 H 6.166100 4.570969 7.090863 5.751026 6.917354 36 H 7.647261 6.265167 8.686716 7.492928 8.623359 37 H 6.512474 5.468160 7.586728 6.707476 7.675700 38 H 6.887040 5.273206 7.747548 6.349488 7.517205 39 H 8.693802 6.914015 9.572507 7.983105 9.260652 40 H 11.119434 10.200989 12.348088 11.524672 12.538541 41 H 11.113133 9.380820 12.035429 10.449421 11.737690 42 H 9.182986 8.602516 10.339680 9.826372 10.637069 43 H 2.913322 4.307049 4.246298 5.305727 5.284606 44 H 9.819663 8.462176 10.591206 9.341094 10.375179 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341743 3.322684 0.000000 34 H 9.886211 2.565253 1.773227 0.000000 35 H 8.152838 3.051509 4.234169 4.681991 0.000000 36 H 9.892016 2.505138 4.715655 4.516772 1.771068 37 H 8.973434 2.479927 4.891428 4.823016 1.768440 38 H 8.688000 4.021712 2.538029 3.479887 3.448042 39 H 10.405966 4.269856 4.487347 4.652020 3.446326 40 H 13.891126 4.515131 6.118418 4.702040 6.468379 41 H 12.874682 5.757677 6.553065 6.206234 5.492556 42 H 11.935960 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593349 5.157134 5.899026 44 H 11.396522 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836608 5.865843 6.895581 6.650214 46 H 4.586522 5.539875 4.524877 5.958710 3.686535 47 H 2.666467 8.938911 7.668183 8.969829 8.116807 48 H 2.667199 8.010819 6.718778 8.293291 5.949849 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390654 0.000000 40 H 4.994811 6.192368 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209646 6.989639 4.556368 5.338333 4.225038 43 H 6.830800 5.667520 6.562438 8.233633 9.334849 44 H 7.100687 8.264437 3.741262 4.581382 6.583570 45 H 7.981685 6.759182 7.385353 9.195620 11.159101 46 H 5.409155 4.819013 4.404698 5.906525 9.444268 47 H 9.681141 8.514747 8.760343 10.623427 13.249251 48 H 7.714038 7.088313 6.465709 7.962745 11.861764 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391719 7.460994 0.000000 44 H 5.482554 4.154861 9.288149 0.000000 45 H 11.553777 9.165585 2.252283 10.218981 0.000000 46 H 8.366593 8.073591 4.772865 7.742047 4.281010 47 H 13.082167 11.133672 4.696171 11.496053 2.449883 48 H 10.389584 10.275631 6.323407 9.379141 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2948425397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550184854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000621 -0.000003398 -0.000001982 2 9 0.000000360 -0.000003661 -0.000001067 3 9 0.000000245 -0.000000292 -0.000000912 4 8 -0.000000157 0.000001393 0.000000607 5 7 -0.000000906 -0.000001985 0.000003355 6 7 0.000000402 0.000000203 -0.000001364 7 7 -0.000000792 -0.000000201 0.000003840 8 7 -0.000001057 -0.000002703 0.000005215 9 7 -0.000000439 0.000005415 0.000000899 10 6 0.000000030 -0.000000354 -0.000000117 11 6 0.000000448 -0.000000711 -0.000002026 12 6 -0.000000245 -0.000002005 0.000001302 13 6 0.000000061 -0.000000365 -0.000000163 14 6 0.000000781 0.000001044 -0.000003307 15 6 0.000000599 -0.000001034 -0.000001864 16 6 0.000000181 -0.000002002 -0.000000766 17 6 -0.000000023 0.000001348 -0.000000061 18 6 0.000000185 -0.000000600 -0.000001360 19 6 0.000000377 -0.000002009 -0.000000994 20 6 -0.000000027 0.000001382 -0.000000257 21 6 -0.000000887 -0.000002990 0.000003606 22 6 0.000000482 -0.000002525 -0.000001615 23 6 0.000000167 -0.000000326 -0.000000619 24 6 0.000000204 0.000000688 -0.000000835 25 6 -0.000001493 -0.000000487 0.000005371 26 6 0.000000188 -0.000000005 -0.000000818 27 6 0.000000017 0.000002626 -0.000000376 28 6 0.000000067 0.000001197 -0.000000328 29 6 -0.000000210 0.000003843 0.000000053 30 6 -0.000000214 0.000003134 0.000000051 31 6 -0.000000059 0.000004471 0.000000433 32 1 0.000000686 -0.000001970 -0.000002567 33 1 -0.000000326 -0.000001688 0.000001714 34 1 -0.000000094 -0.000003388 0.000000757 35 1 0.000000607 0.000002316 -0.000002729 36 1 0.000000803 0.000001344 -0.000003444 37 1 0.000001133 0.000000750 -0.000004676 38 1 -0.000000536 0.000001502 0.000001946 39 1 -0.000000139 0.000002648 0.000000312 40 1 0.000000444 -0.000003333 -0.000001361 41 1 -0.000000073 0.000002699 -0.000000042 42 1 -0.000000563 -0.000004522 0.000002967 43 1 0.000000497 -0.000003469 -0.000001620 44 1 -0.000001557 0.000000335 0.000006375 45 1 0.000000350 -0.000001474 -0.000001214 46 1 0.000000005 0.000003134 -0.000000339 47 1 0.000000113 0.000000691 -0.000000414 48 1 -0.000000257 0.000005336 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001939 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 0.000000038 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= 4.18D-11 DEPred=-2.06D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00257 0.00328 0.00340 0.00618 Eigenvalues --- 0.00794 0.01017 0.01398 0.01571 0.01602 Eigenvalues --- 0.01852 0.01884 0.01965 0.02122 0.02138 Eigenvalues --- 0.02180 0.02188 0.02208 0.02228 0.02238 Eigenvalues --- 0.02242 0.02251 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02348 0.02355 0.02512 Eigenvalues --- 0.02536 0.02579 0.03186 0.03885 0.04146 Eigenvalues --- 0.04891 0.05005 0.05241 0.05634 0.05683 Eigenvalues --- 0.05781 0.06039 0.06248 0.06513 0.06819 Eigenvalues --- 0.07813 0.08426 0.08514 0.09365 0.12616 Eigenvalues --- 0.14948 0.15366 0.15663 0.15996 0.15998 Eigenvalues --- 0.16001 0.16007 0.16014 0.16021 0.16047 Eigenvalues --- 0.16081 0.16107 0.16220 0.16880 0.17190 Eigenvalues --- 0.18474 0.20022 0.21046 0.22001 0.22315 Eigenvalues --- 0.22761 0.23010 0.23383 0.24126 0.24217 Eigenvalues --- 0.24559 0.24769 0.24956 0.24994 0.25070 Eigenvalues --- 0.25398 0.25836 0.25941 0.27376 0.27604 Eigenvalues --- 0.29373 0.29556 0.29823 0.31640 0.32690 Eigenvalues --- 0.32979 0.33108 0.33926 0.34936 0.34979 Eigenvalues --- 0.35056 0.35128 0.35422 0.35618 0.35888 Eigenvalues --- 0.35943 0.35986 0.36024 0.36064 0.36074 Eigenvalues --- 0.36158 0.36425 0.36512 0.36560 0.36761 Eigenvalues --- 0.37190 0.41829 0.42981 0.43409 0.43650 Eigenvalues --- 0.44061 0.45020 0.45873 0.46395 0.47016 Eigenvalues --- 0.47202 0.47587 0.48011 0.48203 0.48474 Eigenvalues --- 0.49245 0.49328 0.49998 0.50407 0.53284 Eigenvalues --- 0.53744 0.54064 0.56879 0.56938 0.61912 Eigenvalues --- 0.65712 0.66688 1.29134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.37944752D-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= 1.21361302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 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2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12915 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 0.00001 0.00001 -2.88132 D6 -0.80444 0.00000 0.00000 0.00001 0.00001 -0.80444 D7 1.31890 0.00000 0.00000 0.00001 0.00001 1.31890 D8 3.02608 -0.00000 0.00000 -0.00001 -0.00001 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00001 -0.00001 -1.01363 D11 1.06095 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0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00001 -0.00001 -0.91703 D31 1.23542 -0.00000 0.00000 -0.00001 -0.00001 1.23541 D32 -2.99780 0.00000 0.00000 -0.00001 -0.00001 -2.99781 D33 -2.97828 -0.00000 0.00000 -0.00001 -0.00001 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00001 -0.00001 1.22413 D36 1.17781 0.00000 0.00000 -0.00001 -0.00001 1.17780 D37 -2.95294 -0.00000 0.00000 -0.00001 -0.00001 -2.95294 D38 -0.90297 0.00000 0.00000 -0.00001 -0.00001 -0.90298 D39 1.28848 0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 -0.00000 0.00000 -0.00000 -0.00000 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 0.00000 0.00000 -0.00000 -0.00000 1.84894 D64 -1.28494 -0.00000 0.00000 -0.00000 -0.00000 -1.28494 D65 -2.27319 0.00000 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-0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 0.00000 0.00000 -3.13776 D87 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.05219 0.00000 0.00000 0.00004 0.00004 -3.05215 D90 0.08930 0.00000 0.00000 0.00004 0.00004 0.08934 D91 0.09314 0.00000 0.00000 0.00005 0.00005 0.09318 D92 -3.04855 0.00000 0.00000 0.00004 0.00004 -3.04851 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.894520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575587 2.602860 2 9 0 -3.555524 -0.939188 1.736268 3 9 0 -6.925951 -0.954101 -1.501485 4 8 0 -0.782199 0.310128 -1.217505 5 7 0 -2.177665 1.986201 0.806223 6 7 0 1.561674 -1.046288 0.238721 7 7 0 -1.968565 2.726229 -0.303399 8 7 0 -3.789739 3.459418 0.799789 9 7 0 8.652798 0.785401 -1.743787 10 6 0 -1.501964 -0.187022 -0.117402 11 6 0 -0.865044 -1.549573 0.272188 12 6 0 -1.371998 0.812388 1.051566 13 6 0 -2.968242 -0.396569 -0.486170 14 6 0 -0.773327 -2.476923 -0.936272 15 6 0 0.490031 -1.368817 0.889356 16 6 0 -3.929120 -0.765145 0.447857 17 6 0 -3.408103 -0.224622 -1.795766 18 6 0 2.653998 -0.937601 1.067532 19 6 0 -5.261120 -0.958814 0.142352 20 6 0 -4.735906 -0.409061 -2.155709 21 6 0 -3.272579 2.426766 1.439546 22 6 0 2.394066 -1.187717 2.387607 23 6 0 -5.639502 -0.773215 -1.175262 24 6 0 3.949910 -0.572971 0.485805 25 6 0 -2.960300 3.596858 -0.258827 26 6 0 5.119922 -0.548043 1.251918 27 6 0 4.023252 -0.240598 -0.870638 28 6 0 6.329649 -0.198344 0.684485 29 6 0 5.228516 0.109820 -1.449147 30 6 0 6.390541 0.133374 -0.673024 31 6 0 7.638632 0.493293 -1.263973 32 1 0 -1.521600 -1.989178 1.023973 33 1 0 -0.327892 1.109801 1.131717 34 1 0 -1.694876 0.379536 1.993346 35 1 0 -0.095320 -2.053760 -1.672926 36 1 0 -1.753107 -2.610058 -1.391937 37 1 0 -0.396280 -3.451830 -0.632635 38 1 0 -1.016341 1.248809 -1.307193 39 1 0 -2.679261 0.054696 -2.541712 40 1 0 -5.972493 -1.239939 0.903179 41 1 0 -5.070480 -0.274808 -3.173322 42 1 0 -3.641646 1.975394 2.345242 43 1 0 3.068418 -1.165613 3.226103 44 1 0 -3.080702 4.355174 -1.014051 45 1 0 5.090482 -0.809780 2.300115 46 1 0 3.118754 -0.260693 -1.459917 47 1 0 7.229084 -0.182881 1.282614 48 1 0 5.277239 0.366267 -2.497522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429471 0.000000 3 F 8.719022 4.673654 0.000000 4 O 4.524677 4.239917 6.278902 0.000000 5 N 4.943241 3.364726 6.042939 2.975234 0.000000 6 N 2.557741 5.332901 8.664674 3.074768 4.847751 7 N 5.856304 4.484859 6.289349 2.842639 1.350046 8 N 7.009584 4.503286 5.883098 4.799250 2.183849 9 N 9.330413 12.811250 15.677436 9.461608 11.191220 10 C 3.789587 2.866872 5.650108 1.405506 2.456125 11 C 2.830835 3.123265 6.343113 2.384226 3.809181 12 C 3.546226 2.881774 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153038 6.363429 2.801218 4.992787 15 C 1.744155 4.155522 7.802878 2.979310 4.287150 16 C 5.207239 1.352726 3.580032 3.719242 3.281147 17 C 6.196131 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245428 9.918444 4.311110 5.653482 19 C 6.516570 2.334526 2.339633 4.849759 4.315267 20 C 7.348911 4.101441 2.349760 4.126652 4.588563 21 C 5.786604 3.390833 5.781613 4.212133 1.339416 22 C 1.711089 5.990295 10.101600 5.032795 5.785780 23 C 7.458882 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617698 11.062501 5.106269 6.648247 25 C 6.974711 4.991032 6.162938 4.057804 2.083522 26 C 4.695921 8.697756 12.363218 6.455195 7.737946 27 C 4.961596 8.044988 10.990546 4.849327 6.798666 28 C 6.066682 9.968538 13.455875 7.379329 8.784159 29 C 6.276374 9.402481 12.201054 6.018511 7.966116 30 C 6.750102 10.289766 13.386482 7.195547 8.890179 31 C 8.173335 11.677439 14.638252 8.422950 10.142690 32 H 2.790244 2.397226 6.054447 3.295109 4.035030 33 H 3.243319 3.870588 7.397826 2.522839 2.072603 34 H 3.182740 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983762 6.920705 2.503433 5.177221 36 H 4.821980 3.978214 5.432541 3.082301 5.112509 37 H 3.909374 4.680374 7.044867 3.826661 5.900493 38 H 5.133776 4.527409 6.309837 0.971590 2.521695 39 H 6.389515 4.478477 4.487106 2.327577 3.897561 40 H 6.933901 2.574146 2.602535 5.817144 4.981777 41 H 8.296696 5.180788 2.588291 4.749392 5.414547 42 H 5.646911 2.978767 5.845161 4.862377 2.124133 43 H 2.443596 6.793194 11.058129 6.062237 6.581119 44 H 7.928748 5.984980 6.573578 4.656921 3.121043 45 H 4.426281 8.665339 12.604271 6.936586 7.929387 46 H 4.887387 7.431147 10.068696 3.949941 6.183524 47 H 6.765480 10.820609 14.446833 8.406801 9.665339 48 H 7.096325 9.881644 12.314759 6.193414 8.313513 6 7 8 9 10 6 N 0.000000 7 N 5.195032 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587455 10.892882 12.978324 0.000000 10 C 3.201724 2.956238 4.401327 10.330050 0.000000 11 C 2.478583 4.453261 5.824276 10.005278 1.553703 12 C 3.566766 2.419630 3.593833 10.407270 1.543436 13 C 4.633329 3.283996 4.146949 11.748499 1.526391 14 C 2.979858 5.376050 6.881337 10.007331 2.538722 15 C 1.294515 4.923085 6.452621 8.843351 2.525520 16 C 5.501963 4.074047 4.241488 12.865153 2.558287 17 C 5.432582 3.606515 4.522688 12.103231 2.540017 18 C 1.375468 6.055674 7.805588 6.845280 4.386281 19 C 6.824035 4.961769 4.702974 14.149096 3.846347 20 C 6.767485 4.573759 4.959368 13.448190 3.829148 21 C 6.072403 2.197269 1.320270 12.451599 3.520092 22 C 2.308807 6.449266 7.896611 7.754569 4.738725 23 C 7.343763 5.146070 5.023707 14.388272 4.310674 24 C 2.447192 6.821723 8.732749 5.378979 5.498704 25 C 6.500354 1.320424 1.351861 12.040492 4.057645 26 C 3.733088 7.961565 9.779889 4.820118 6.771614 27 C 2.817655 6.710119 8.804730 4.821593 5.576581 28 C 4.863261 8.853779 10.760787 3.501611 7.872568 29 C 4.198954 7.743146 9.879597 3.502704 6.867388 30 C 5.053794 8.759804 10.810635 2.586403 7.918523 31 C 6.446535 9.909941 11.986020 1.159346 9.237313 32 H 3.318469 4.919019 5.906091 10.903080 2.133281 33 H 3.002768 2.713707 4.197054 9.435388 2.149534 34 H 3.964442 3.294983 3.911356 11.009326 2.193960 35 H 2.723053 5.313468 7.082244 9.197577 2.807670 36 H 4.011508 5.450440 6.766837 10.951521 2.749294 37 H 3.221719 6.383485 7.831523 10.053586 3.485251 38 H 3.781994 2.024130 4.125276 9.690079 1.926925 39 H 5.189268 3.556997 4.898054 11.383593 2.705871 40 H 7.565889 5.763485 5.182573 15.000253 4.704875 41 H 7.498178 5.183103 5.600925 13.838207 4.699006 42 H 6.375149 3.221530 2.147716 13.011134 3.913936 43 H 3.347980 7.278393 8.620454 7.726032 5.746744 44 H 7.231658 2.096506 2.143625 12.286205 4.891619 45 H 4.093626 8.313350 9.966713 5.620306 7.049296 46 H 2.434548 6.011659 8.165340 5.639197 4.812360 47 H 5.827068 9.776252 11.615245 3.481901 8.842583 48 H 4.825739 7.930023 10.131630 3.483991 7.206157 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847730 4.481991 17 C 3.535403 3.650810 1.392152 3.571223 4.869755 18 C 3.659336 4.389915 5.858010 4.258086 2.213695 19 C 4.437492 4.369107 2.443041 4.858845 5.813937 20 C 4.709460 4.805666 2.431492 4.633046 6.124049 21 C 4.792726 2.523679 3.431067 5.994742 5.372746 22 C 3.902273 4.468631 6.135051 4.768920 2.429588 23 C 5.049088 5.067987 2.784303 5.161338 6.495273 24 C 4.917638 5.528291 6.988324 5.287372 3.573092 25 C 5.581919 3.463106 3.999900 6.490962 6.154757 26 C 6.146768 6.635958 8.274194 6.575647 4.716037 27 C 5.187958 5.823433 7.003794 5.292695 4.105375 28 C 7.332082 7.776355 9.373393 7.633547 5.959288 29 C 6.545842 7.093232 8.268651 6.555638 5.487094 30 C 7.507946 7.980744 9.375637 7.629151 6.285986 31 C 8.879504 9.308866 10.672516 8.926960 7.694593 32 H 1.090641 2.805692 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715229 1.085616 2.893406 4.194195 3.008214 35 H 2.151777 4.155425 3.522549 1.086930 2.716076 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687441 3.996381 1.088487 2.727809 38 H 3.216873 2.425015 2.681653 3.752028 3.734428 39 H 3.712559 3.898036 2.124242 3.552340 4.882933 40 H 5.155585 5.039704 3.415712 5.651994 6.463824 41 H 5.584107 5.719304 3.413945 5.321581 6.972912 42 H 4.942920 2.859630 3.754540 6.230467 5.511271 43 H 4.934082 5.325260 7.128370 5.814113 3.485650 44 H 6.436582 4.442722 4.782298 7.211628 7.009791 45 H 6.334673 6.778935 8.536812 6.902016 4.844266 46 H 4.531230 5.256034 6.165887 4.509342 3.695565 47 H 8.270654 8.661556 10.351798 8.615374 6.853899 48 H 7.004953 7.550324 8.521468 6.865171 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742098 0.000000 19 C 1.380241 2.780110 7.969033 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406286 4.185149 6.825077 4.135113 4.807192 22 C 6.627509 7.217570 1.368473 7.980942 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881464 7.711502 1.466544 9.225503 9.080080 25 C 4.523835 4.143237 7.337635 5.119459 4.774758 26 C 9.087289 9.062019 2.503305 10.448249 10.429218 27 C 8.077983 7.488735 2.473292 9.367046 8.854526 28 C 10.277140 10.048689 3.768772 11.628334 11.426181 29 C 9.392895 8.650039 3.749521 10.663363 10.002908 30 C 10.419170 9.869252 4.258906 11.731108 11.237900 31 C 11.761246 11.082804 5.685943 13.057180 12.439398 32 H 2.761579 3.824066 4.306196 3.977803 4.789458 33 H 4.117273 4.454048 3.617684 5.440106 5.704796 34 H 2.947996 4.202086 4.637314 4.235027 5.204268 35 H 4.566867 3.786207 4.039142 5.583872 4.947035 36 H 3.394640 2.931279 5.316830 4.169749 3.784815 37 H 4.568008 4.564956 4.303034 5.521087 5.514576 38 H 3.952277 2.851355 4.887852 4.999292 4.159768 39 H 3.342426 1.079659 6.515746 3.859715 2.143329 40 H 2.146653 3.858921 8.633352 1.078861 3.402396 41 H 3.828325 2.159554 8.836950 3.390855 1.079584 42 H 3.345633 4.694951 7.053596 4.010610 5.209759 43 H 7.539533 8.249240 2.209788 8.884452 9.510191 44 H 5.392092 4.657554 8.076710 5.859177 5.171172 45 H 9.207936 9.452228 2.733506 10.575151 10.796891 46 H 7.318921 6.535592 2.657480 8.560194 7.886813 47 H 11.204525 11.073749 4.641905 12.566124 12.451273 48 H 9.732029 8.733658 4.614225 10.944486 10.048932 21 22 23 24 25 21 C 0.000000 22 C 6.787796 0.000000 23 C 4.762292 8.797958 0.000000 24 C 7.878603 2.532867 9.734273 0.000000 25 C 2.085930 7.652777 5.207255 8.105118 0.000000 26 C 8.906109 3.021467 11.032095 1.398743 9.206115 27 C 8.104377 3.763966 9.682216 1.398494 7.991894 28 C 9.983191 4.400943 12.126406 2.417226 10.079511 29 C 9.272616 4.943519 10.907272 2.417658 8.979588 30 C 10.153742 5.204282 12.074605 2.792577 9.980255 31 C 11.406220 6.607972 13.338694 4.219634 11.089625 32 H 4.768562 4.223064 4.824140 5.677383 5.909249 33 H 3.240423 3.776890 6.089426 4.642037 3.879258 34 H 2.643292 4.396722 5.189315 5.919760 4.126105 35 H 6.313285 4.840970 5.711867 4.818375 6.491322 36 H 5.974587 5.788527 4.304069 6.340350 6.423944 37 H 6.864759 4.694049 5.912767 5.331800 7.509855 38 H 3.744698 5.587403 5.047733 5.585460 3.223566 39 H 4.672169 7.181951 3.363874 7.314761 4.223441 40 H 4.584970 8.497386 2.156068 9.953548 5.815339 41 H 5.639991 9.352902 2.136455 9.738867 5.285540 42 H 1.077141 6.814461 4.892875 8.220912 3.142381 43 H 7.503680 1.076251 9.764931 2.938961 8.436309 44 H 3.126614 8.501059 5.733570 8.715830 1.076988 45 H 9.008696 2.724179 11.278837 2.156086 9.527945 46 H 7.515215 4.023429 8.777856 2.138730 7.299192 47 H 10.822191 5.060445 13.114502 3.397066 10.976612 48 H 9.635639 5.881499 11.055407 3.397676 9.127186 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799900 6.114937 8.060053 7.489070 8.365823 33 H 5.695750 4.976490 6.799567 6.207615 7.024801 34 H 6.917484 6.425259 8.151078 7.736721 8.517281 35 H 6.166088 4.570980 7.090852 5.751033 6.917351 36 H 7.647249 6.265175 8.686705 7.492935 8.623355 37 H 6.512449 5.468173 7.586705 6.707486 7.675692 38 H 6.887050 5.273179 7.747555 6.349463 7.517198 39 H 8.693802 6.913998 9.572505 7.983087 9.260642 40 H 11.119443 10.200982 12.348095 11.524664 12.538541 41 H 11.113132 9.380804 12.035425 10.449404 11.737678 42 H 9.183037 8.602509 10.339728 9.826369 10.637092 43 H 2.913326 4.307047 4.246301 5.305725 5.284606 44 H 9.819695 8.462143 10.591235 9.341063 10.375179 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341757 3.322682 0.000000 34 H 9.886224 2.565251 1.773228 0.000000 35 H 8.152835 3.051509 4.234174 4.681993 0.000000 36 H 9.892013 2.505136 4.715657 4.516770 1.771068 37 H 8.973426 2.479928 4.891430 4.823017 1.768440 38 H 8.687993 4.021713 2.538025 3.479885 3.448043 39 H 10.405955 4.269860 4.487346 4.652020 3.446321 40 H 13.891125 4.515130 6.118418 4.702039 6.468368 41 H 12.874669 5.757682 6.553064 6.206233 5.492547 42 H 11.935985 4.685955 3.633574 2.541753 6.704937 43 H 6.618128 5.157121 4.593351 5.157145 5.899028 44 H 11.396522 6.843621 4.765998 5.174036 7.100779 45 H 4.570972 6.836603 5.865894 6.895626 6.650194 46 H 4.586522 5.539878 4.524841 5.958687 3.686561 47 H 2.666467 8.938908 7.668225 8.969867 8.116791 48 H 2.667200 8.010820 6.718758 8.293278 5.949863 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789103 0.000000 39 H 3.046418 4.599163 2.390658 0.000000 40 H 4.994797 6.192361 5.970180 4.938495 0.000000 41 H 4.430766 6.196508 4.715918 2.495081 4.285203 42 H 6.209626 6.989629 4.556362 5.338313 4.225016 43 H 6.830800 5.667519 6.562428 8.233630 9.334858 44 H 7.100688 8.264437 3.741260 4.581378 6.583579 45 H 7.981665 6.759142 7.385374 9.195625 11.159117 46 H 5.409174 4.819046 4.404649 5.906499 9.444253 47 H 9.681125 8.514715 8.760358 10.623428 13.249264 48 H 7.714052 7.088334 6.465672 7.962721 11.861751 41 42 43 44 45 41 H 0.000000 42 H 6.128582 0.000000 43 H 10.391719 7.461018 0.000000 44 H 5.482555 4.154860 9.288147 0.000000 45 H 11.553781 9.165659 2.252292 10.219036 0.000000 46 H 8.366571 8.073557 4.772861 7.741982 4.281010 47 H 13.082167 11.133737 4.696175 11.496100 2.449883 48 H 10.389560 10.275610 6.323404 9.379086 4.943206 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949280157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551039498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3020 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000585 -0.000003340 -0.000002244 2 9 0.000000318 -0.000003684 -0.000000953 3 9 0.000000331 -0.000000277 -0.000000829 4 8 -0.000000262 0.000001436 0.000000696 5 7 -0.000000233 -0.000001803 0.000002496 6 7 0.000000232 0.000000258 -0.000001362 7 7 -0.000001379 -0.000000542 0.000004160 8 7 -0.000001455 -0.000002144 0.000004913 9 7 -0.000000260 0.000005478 0.000000849 10 6 0.000000158 -0.000000290 -0.000000092 11 6 0.000000537 -0.000000560 -0.000001889 12 6 -0.000000260 -0.000001749 0.000001429 13 6 0.000000092 -0.000000294 -0.000000447 14 6 0.000000805 0.000000949 -0.000003348 15 6 0.000000278 -0.000001224 -0.000001803 16 6 0.000000249 -0.000002027 -0.000000689 17 6 -0.000000099 0.000001317 -0.000000038 18 6 0.000000502 -0.000000555 -0.000001188 19 6 0.000000341 -0.000002021 -0.000000891 20 6 0.000000098 0.000001382 -0.000000150 21 6 -0.000000754 -0.000003263 0.000003905 22 6 0.000000554 -0.000002579 -0.000001658 23 6 0.000000026 -0.000000286 -0.000001016 24 6 0.000000235 0.000000689 -0.000000745 25 6 -0.000000940 -0.000000725 0.000005504 26 6 0.000000179 0.000000028 -0.000000889 27 6 0.000000016 0.000002585 -0.000000395 28 6 0.000000066 0.000001249 -0.000000376 29 6 -0.000000123 0.000003816 0.000000058 30 6 0.000000024 0.000003180 0.000000068 31 6 -0.000000549 0.000004329 0.000000597 32 1 0.000000714 -0.000001940 -0.000002616 33 1 -0.000000460 -0.000001719 0.000001764 34 1 -0.000000061 -0.000003446 0.000000691 35 1 0.000000620 0.000002310 -0.000002751 36 1 0.000000845 0.000001348 -0.000003428 37 1 0.000001131 0.000000756 -0.000004696 38 1 -0.000000561 0.000001426 0.000001933 39 1 -0.000000189 0.000002630 0.000000391 40 1 0.000000375 -0.000003346 -0.000001324 41 1 -0.000000070 0.000002687 -0.000000003 42 1 -0.000000707 -0.000004647 0.000003247 43 1 0.000000520 -0.000003460 -0.000001633 44 1 -0.000001591 0.000000356 0.000006373 45 1 0.000000341 -0.000001433 -0.000001223 46 1 -0.000000010 0.000003106 -0.000000370 47 1 0.000000053 0.000000727 -0.000000439 48 1 -0.000000263 0.000005312 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000072 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= -2.64D-11 DEPred=-6.89D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00253 0.00315 0.00332 0.00621 Eigenvalues --- 0.00794 0.01018 0.01394 0.01574 0.01603 Eigenvalues --- 0.01848 0.01882 0.01972 0.02122 0.02139 Eigenvalues --- 0.02180 0.02188 0.02208 0.02227 0.02240 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02347 0.02360 0.02514 Eigenvalues --- 0.02545 0.02580 0.03183 0.03884 0.04137 Eigenvalues --- 0.04868 0.04997 0.05243 0.05634 0.05683 Eigenvalues --- 0.05780 0.06040 0.06266 0.06476 0.06762 Eigenvalues --- 0.07813 0.08427 0.08511 0.09353 0.12561 Eigenvalues --- 0.14931 0.15343 0.15652 0.15996 0.15999 Eigenvalues --- 0.16001 0.16008 0.16013 0.16022 0.16046 Eigenvalues --- 0.16077 0.16100 0.16218 0.16842 0.17182 Eigenvalues --- 0.18482 0.20046 0.21129 0.21995 0.22325 Eigenvalues --- 0.22750 0.23012 0.23393 0.24126 0.24215 Eigenvalues --- 0.24558 0.24766 0.24952 0.24997 0.25071 Eigenvalues --- 0.25389 0.25835 0.25932 0.27342 0.27614 Eigenvalues --- 0.29317 0.29538 0.29831 0.31658 0.32686 Eigenvalues --- 0.32986 0.33145 0.33932 0.34940 0.34979 Eigenvalues --- 0.35059 0.35135 0.35427 0.35650 0.35894 Eigenvalues --- 0.35942 0.35989 0.36021 0.36061 0.36068 Eigenvalues --- 0.36160 0.36422 0.36512 0.36560 0.36788 Eigenvalues --- 0.37179 0.41852 0.42978 0.43401 0.43735 Eigenvalues --- 0.44075 0.44948 0.45823 0.46433 0.46975 Eigenvalues --- 0.47199 0.47589 0.47983 0.48222 0.48469 Eigenvalues --- 0.49248 0.49314 0.50016 0.50442 0.53272 Eigenvalues --- 0.53808 0.54155 0.56823 0.56935 0.61905 Eigenvalues --- 0.65714 0.66686 1.29154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.22688526D-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= 1.76549470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004135 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 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0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-2.592809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575598 2.602846 2 9 0 -3.555523 -0.939199 1.736264 3 9 0 -6.925957 -0.954090 -1.501481 4 8 0 -0.782204 0.310135 -1.217509 5 7 0 -2.177664 1.986195 0.806234 6 7 0 1.561674 -1.046289 0.238710 7 7 0 -1.968576 2.726225 -0.303388 8 7 0 -3.789730 3.459422 0.799829 9 7 0 8.652809 0.785391 -1.743775 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865045 -1.549575 0.272171 12 6 0 -1.371996 0.812380 1.051566 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773325 -2.476915 -0.936296 15 6 0 0.490030 -1.368823 0.889342 16 6 0 -3.929121 -0.765148 0.447855 17 6 0 -3.408109 -0.224611 -1.795766 18 6 0 2.653996 -0.937602 1.067525 19 6 0 -5.261122 -0.958813 0.142351 20 6 0 -4.735913 -0.409047 -2.155707 21 6 0 -3.272567 2.426764 1.439575 22 6 0 2.394061 -1.187724 2.387597 23 6 0 -5.639508 -0.773206 -1.175261 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960304 3.596860 -0.258799 26 6 0 5.119907 -0.547968 1.251937 27 6 0 4.023271 -0.240674 -0.870659 28 6 0 6.329636 -0.198271 0.684507 29 6 0 5.228537 0.109740 -1.449164 30 6 0 6.390546 0.133369 -0.673020 31 6 0 7.638640 0.493284 -1.263966 32 1 0 -1.521600 -1.989186 1.023952 33 1 0 -0.327889 1.109792 1.131717 34 1 0 -1.694871 0.379521 1.993345 35 1 0 -0.095316 -2.053747 -1.672944 36 1 0 -1.753104 -2.610046 -1.391964 37 1 0 -0.396280 -3.451825 -0.632665 38 1 0 -1.016351 1.248815 -1.307193 39 1 0 -2.679269 0.054711 -2.541713 40 1 0 -5.972494 -1.239943 0.903178 41 1 0 -5.070489 -0.274788 -3.173319 42 1 0 -3.641623 1.975391 2.345275 43 1 0 3.068412 -1.165628 3.226095 44 1 0 -3.080713 4.355180 -1.014018 45 1 0 5.090453 -0.809637 2.300150 46 1 0 3.118785 -0.260825 -1.459954 47 1 0 7.229058 -0.182748 1.282653 48 1 0 5.277274 0.366127 -2.497554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524677 4.239919 6.278901 0.000000 5 N 4.943232 3.364725 6.042939 2.975235 0.000000 6 N 2.557740 5.332901 8.664677 3.074772 4.847750 7 N 5.856299 4.484853 6.289338 2.842637 1.350046 8 N 7.009572 4.503291 5.883114 4.799257 2.183849 9 N 9.330414 12.811255 15.677450 9.461622 11.191229 10 C 3.789584 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123268 6.343114 2.384225 3.809181 12 C 3.546218 2.881776 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153044 6.363435 2.801216 4.992788 15 C 1.744155 4.155521 7.802878 2.979312 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281147 17 C 6.196127 3.606606 3.604718 2.741480 3.629334 18 C 2.534165 6.245425 9.918445 4.311113 5.653476 19 C 6.516564 2.334526 2.339633 4.849758 4.315267 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786590 3.390840 5.781629 4.212140 1.339416 22 C 1.711089 5.990288 10.101596 5.032796 5.785770 23 C 7.458877 3.584344 1.339436 4.976828 4.850256 24 C 3.972557 7.617697 11.062505 5.106275 6.648245 25 C 6.974703 4.991031 6.162938 4.057808 2.083522 26 C 4.695919 8.697742 12.363214 6.455185 7.737904 27 C 4.961598 8.045004 10.990563 4.849359 6.798713 28 C 6.066681 9.968527 13.455874 7.379323 8.784125 29 C 6.276376 9.402496 12.201074 6.018541 7.966161 30 C 6.750103 10.289769 13.386492 7.195558 8.890184 31 C 8.173335 11.677442 14.638264 8.422963 10.142698 32 H 2.790243 2.397229 6.054446 3.295108 4.035031 33 H 3.243313 3.870589 7.397826 2.522839 2.072603 34 H 3.182728 2.295025 6.430908 3.338766 2.055169 35 H 4.383061 4.983769 6.920715 2.503433 5.177222 36 H 4.821982 3.978223 5.432549 3.082295 5.112510 37 H 3.909378 4.680378 7.044871 3.826660 5.900493 38 H 5.133777 4.527409 6.309832 0.971590 2.521696 39 H 6.389513 4.478478 4.487105 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981777 41 H 8.296692 5.180788 2.588292 4.749391 5.414548 42 H 5.646893 2.978782 5.845189 4.862385 2.124133 43 H 2.443595 6.793186 11.058125 6.062239 6.581111 44 H 7.928741 5.984976 6.573573 4.656923 3.121043 45 H 4.426279 8.665313 12.604259 6.936563 7.929311 46 H 4.887391 7.431177 10.068723 3.949999 6.183614 47 H 6.765479 10.820590 14.446827 8.406787 9.665283 48 H 7.096327 9.881670 12.314787 6.193458 8.313587 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587457 10.892904 12.978333 0.000000 10 C 3.201726 2.956233 4.401333 10.330059 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566763 2.419630 3.593833 10.407275 1.543436 13 C 4.633331 3.283987 4.146960 11.748510 1.526391 14 C 2.979857 5.376045 6.881346 10.007330 2.538722 15 C 1.294515 4.923084 6.452620 8.843353 2.525520 16 C 5.501964 4.074038 4.241497 12.865162 2.558287 17 C 5.432586 3.606506 4.522704 12.103246 2.540016 18 C 1.375469 6.055675 7.805580 6.845281 4.386280 19 C 6.824037 4.961759 4.702986 14.149106 3.846348 20 C 6.767489 4.573748 4.959386 13.448206 3.829148 21 C 6.072401 2.197268 1.320271 12.451603 3.520099 22 C 2.308807 6.449263 7.896597 7.754569 4.738722 23 C 7.343766 5.146059 5.023723 14.388285 4.310675 24 C 2.447193 6.821728 8.732744 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040511 4.057647 26 C 3.733092 7.961529 9.779836 4.820118 6.771601 27 C 2.817654 6.710179 8.804783 4.821594 5.576604 28 C 4.863264 8.853752 10.760742 3.501610 7.872559 29 C 4.198954 7.743205 9.879649 3.502704 6.867410 30 C 5.053796 8.759820 10.810640 2.586403 7.918529 31 C 6.446537 9.909961 11.986027 1.159346 9.237320 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002765 2.713712 4.197052 9.435393 2.149534 34 H 3.964436 3.294982 3.911355 11.009326 2.193959 35 H 2.723052 5.313466 7.082255 9.197576 2.807672 36 H 4.011507 5.450432 6.766849 10.951520 2.749294 37 H 3.221720 6.383481 7.831531 10.053585 3.485251 38 H 3.782001 2.024129 4.125282 9.690099 1.926924 39 H 5.189272 3.556989 4.898069 11.383611 2.705870 40 H 7.565890 5.763475 5.182583 15.000261 4.704876 41 H 7.498182 5.183093 5.600944 13.838226 4.699006 42 H 6.375144 3.221530 2.147717 13.011130 3.913945 43 H 3.347980 7.278393 8.620439 7.726032 5.746741 44 H 7.231662 2.096506 2.143625 12.286231 4.891619 45 H 4.093631 8.313279 9.966618 5.620304 7.049271 46 H 2.434545 6.011768 8.165441 5.639197 4.812403 47 H 5.827072 9.776202 11.615171 3.481900 8.842566 48 H 4.825738 7.930118 10.131721 3.483992 7.206190 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389909 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994751 5.372744 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067988 2.784303 5.161343 6.495274 24 C 4.917639 5.528288 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154757 26 C 6.146771 6.635924 8.274185 6.575666 4.716040 27 C 5.187958 5.823468 7.003815 5.292675 4.105375 28 C 7.332085 7.776328 9.373388 7.633562 5.959290 29 C 6.545843 7.093264 8.268672 6.555621 5.487094 30 C 7.507948 7.980747 9.375645 7.629151 6.285988 31 C 8.879506 9.308870 10.672525 8.926959 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085616 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039705 3.415712 5.652002 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230480 5.511268 43 H 4.934082 5.325253 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334679 6.778875 8.536792 6.902049 4.844270 46 H 4.531228 5.256103 6.165923 4.509301 3.695565 47 H 8.270658 8.661513 10.351785 8.615398 6.853901 48 H 7.004953 7.550377 8.521499 6.865141 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185164 6.825066 4.135127 4.807209 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711508 1.466544 9.225505 9.080086 25 C 4.523834 4.143241 7.337632 5.119457 4.774761 26 C 9.087278 9.062015 2.503306 10.448240 10.429215 27 C 8.078000 7.488758 2.473293 9.367062 8.854547 28 C 10.277133 10.048688 3.768772 11.628329 11.426181 29 C 9.392913 8.650063 3.749522 10.663380 10.002930 30 C 10.419176 9.869263 4.258906 11.731115 11.237912 31 C 11.761253 11.082818 5.685944 13.057188 12.439412 32 H 2.761579 3.824063 4.306196 3.977803 4.789455 33 H 4.117273 4.454049 3.617677 5.440107 5.704797 34 H 2.947996 4.202086 4.637305 4.235028 5.204268 35 H 4.566875 3.786215 4.039141 5.583881 4.947044 36 H 3.394648 2.931279 5.316830 4.169758 3.784818 37 H 4.568012 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345655 4.694972 7.053580 4.010636 5.209784 43 H 7.539527 8.249238 2.209788 8.884446 9.510189 44 H 5.392089 4.657553 8.076710 5.859172 5.171170 45 H 9.207915 9.452214 2.733507 10.575133 10.796879 46 H 7.318952 6.535628 2.657481 8.560223 7.886845 47 H 11.204510 11.073742 4.641905 12.566112 12.451268 48 H 9.732057 8.733692 4.614226 10.944513 10.048964 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878595 2.532867 9.734277 0.000000 25 C 2.085930 7.652770 5.207256 8.105120 0.000000 26 C 8.906057 3.021464 11.032090 1.398743 9.206070 27 C 8.104422 3.763969 9.682234 1.398494 7.991956 28 C 9.983148 4.400941 12.126405 2.417226 10.079476 29 C 9.272658 4.943522 10.907292 2.417659 8.979649 30 C 10.153742 5.204283 12.074615 2.792577 9.980268 31 C 11.406222 6.607973 13.338706 4.219634 11.089642 32 H 4.768568 4.223064 4.824139 5.677384 5.909250 33 H 3.240419 3.776881 6.089427 4.642032 3.879258 34 H 2.643291 4.396710 5.189316 5.919753 4.126104 35 H 6.313294 4.840970 5.711877 4.818374 6.491327 36 H 5.974599 5.788529 4.304076 6.340351 6.423946 37 H 6.864766 4.694054 5.912770 5.331804 7.509857 38 H 3.744704 5.587407 5.047728 5.585470 3.223570 39 H 4.672183 7.181951 3.363874 7.314769 4.223446 40 H 4.584983 8.497380 2.156068 9.953550 5.815336 41 H 5.640009 9.352901 2.136455 9.738874 5.285543 42 H 1.077141 6.814439 4.892903 8.220898 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436302 44 H 3.126614 8.501054 5.733565 8.715835 1.076988 45 H 9.008606 2.724174 11.278823 2.156087 9.527860 46 H 7.515303 4.023434 8.777886 2.138731 7.299304 47 H 10.822121 5.060442 13.114495 3.397067 10.976548 48 H 9.635714 5.881502 11.055436 3.397677 9.127287 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695709 4.976531 6.799535 6.207651 7.024803 34 H 6.917450 6.425286 8.151050 7.736745 8.517280 35 H 6.166105 4.570957 7.090866 5.751015 6.917350 36 H 7.647265 6.265157 8.686719 7.492919 8.623355 37 H 6.512482 5.468140 7.586732 6.707457 7.675692 38 H 6.887034 5.273227 7.747545 6.349510 7.517215 39 H 8.693799 6.914023 9.572506 7.983113 9.260656 40 H 11.119434 10.200997 12.348089 11.524680 12.538546 41 H 11.113131 9.380825 12.035428 10.449427 11.737692 42 H 9.182981 8.602545 10.339680 9.826402 10.637085 43 H 2.913321 4.307051 4.246297 5.305729 5.284607 44 H 9.819652 8.462210 10.591202 9.341132 10.375197 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341760 3.322683 0.000000 34 H 9.886224 2.565252 1.773227 0.000000 35 H 8.152834 3.051509 4.234171 4.681992 0.000000 36 H 9.892012 2.505138 4.715655 4.516771 1.771068 37 H 8.973425 2.479927 4.891429 4.823016 1.768440 38 H 8.688012 4.021712 2.538029 3.479887 3.448042 39 H 10.405971 4.269857 4.487346 4.652020 3.446327 40 H 13.891132 4.515131 6.118419 4.702041 6.468377 41 H 12.874685 5.757679 6.553064 6.206233 5.492556 42 H 11.935979 4.685965 3.633568 2.541751 6.704949 43 H 6.618128 5.157120 4.593345 5.157133 5.899027 44 H 11.396544 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836611 5.865823 6.895567 6.650224 46 H 4.586521 5.539873 4.524922 5.958741 3.686513 47 H 2.666467 8.938913 7.668174 8.969824 8.116813 48 H 2.667200 8.010817 6.718817 8.293320 5.949832 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046413 4.599163 2.390653 0.000000 40 H 4.994808 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715912 2.495081 4.285202 42 H 6.209645 6.989639 4.556368 5.338332 4.225041 43 H 6.830800 5.667523 6.562433 8.233631 9.334851 44 H 7.100687 8.264438 3.741262 4.581380 6.583573 45 H 7.981695 6.759200 7.385337 9.195614 11.159099 46 H 5.409137 4.818980 4.404736 5.906539 9.444280 47 H 9.681147 8.514757 8.760334 10.623423 13.249251 48 H 7.714023 7.088285 6.465742 7.962758 11.861776 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391718 7.460993 0.000000 44 H 5.482553 4.154861 9.288144 0.000000 45 H 11.553773 9.165564 2.252278 10.218952 0.000000 46 H 8.366602 8.073633 4.772868 7.742101 4.281010 47 H 13.082164 11.133663 4.696169 11.496037 2.449882 48 H 10.389593 10.275673 6.323409 9.379199 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944619050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546378545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2317 2230. 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 2400 767. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000612 -0.000003422 -0.000002088 2 9 0.000000380 -0.000003664 -0.000001103 3 9 0.000000185 -0.000000300 -0.000000929 4 8 -0.000000155 0.000001504 0.000000541 5 7 -0.000000821 -0.000001986 0.000003042 6 7 0.000000381 0.000000159 -0.000001421 7 7 -0.000000893 -0.000000220 0.000004179 8 7 -0.000001139 -0.000002440 0.000005170 9 7 -0.000000424 0.000005402 0.000000874 10 6 -0.000000042 -0.000000391 0.000000010 11 6 0.000000510 -0.000000713 -0.000002004 12 6 -0.000000307 -0.000001917 0.000001359 13 6 0.000000025 -0.000000364 -0.000000241 14 6 0.000000762 0.000001043 -0.000003282 15 6 0.000000548 -0.000001016 -0.000001749 16 6 0.000000253 -0.000001966 -0.000000776 17 6 0.000000030 0.000001331 0.000000024 18 6 0.000000234 -0.000000595 -0.000001283 19 6 0.000000352 -0.000002012 -0.000000983 20 6 -0.000000021 0.000001371 -0.000000268 21 6 -0.000000659 -0.000003217 0.000003683 22 6 0.000000459 -0.000002513 -0.000001592 23 6 0.000000229 -0.000000308 -0.000000599 24 6 0.000000175 0.000000680 -0.000000869 25 6 -0.000001444 -0.000000641 0.000005211 26 6 0.000000281 0.000000016 -0.000000836 27 6 0.000000024 0.000002655 -0.000000435 28 6 0.000000057 0.000001221 -0.000000450 29 6 -0.000000117 0.000003840 0.000000136 30 6 -0.000000129 0.000003130 0.000000043 31 6 -0.000000236 0.000004464 0.000000547 32 1 0.000000681 -0.000001983 -0.000002565 33 1 -0.000000369 -0.000001706 0.000001705 34 1 -0.000000090 -0.000003377 0.000000720 35 1 0.000000604 0.000002319 -0.000002737 36 1 0.000000807 0.000001343 -0.000003444 37 1 0.000001131 0.000000746 -0.000004684 38 1 -0.000000511 0.000001487 0.000001924 39 1 -0.000000152 0.000002638 0.000000313 40 1 0.000000452 -0.000003330 -0.000001353 41 1 -0.000000092 0.000002700 -0.000000056 42 1 -0.000000624 -0.000004519 0.000003015 43 1 0.000000513 -0.000003464 -0.000001624 44 1 -0.000001588 0.000000365 0.000006375 45 1 0.000000330 -0.000001497 -0.000001180 46 1 -0.000000004 0.000003130 -0.000000342 47 1 0.000000076 0.000000686 -0.000000420 48 1 -0.000000274 0.000005332 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 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= -1.00D-11 DEPred=-2.59D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00175 0.00263 0.00318 0.00342 0.00623 Eigenvalues --- 0.00794 0.01018 0.01398 0.01576 0.01603 Eigenvalues --- 0.01850 0.01885 0.01970 0.02122 0.02139 Eigenvalues --- 0.02180 0.02188 0.02207 0.02227 0.02240 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02315 0.02329 0.02351 0.02358 0.02514 Eigenvalues --- 0.02546 0.02583 0.03188 0.03901 0.04144 Eigenvalues --- 0.04883 0.05001 0.05248 0.05634 0.05683 Eigenvalues --- 0.05780 0.06039 0.06254 0.06512 0.06696 Eigenvalues --- 0.07806 0.08423 0.08509 0.09356 0.12572 Eigenvalues --- 0.14943 0.15318 0.15660 0.15996 0.15998 Eigenvalues --- 0.16001 0.16007 0.16015 0.16021 0.16046 Eigenvalues --- 0.16071 0.16098 0.16220 0.16858 0.17185 Eigenvalues --- 0.18477 0.19984 0.21089 0.22003 0.22308 Eigenvalues --- 0.22749 0.23002 0.23382 0.24125 0.24214 Eigenvalues --- 0.24555 0.24769 0.24956 0.24997 0.25071 Eigenvalues --- 0.25395 0.25832 0.25936 0.27360 0.27606 Eigenvalues --- 0.29319 0.29548 0.29809 0.31649 0.32735 Eigenvalues --- 0.32987 0.33097 0.33887 0.34929 0.34980 Eigenvalues --- 0.35057 0.35138 0.35428 0.35649 0.35882 Eigenvalues --- 0.35942 0.35989 0.36021 0.36064 0.36072 Eigenvalues --- 0.36158 0.36424 0.36513 0.36561 0.36772 Eigenvalues --- 0.37161 0.41850 0.42978 0.43397 0.43772 Eigenvalues --- 0.44105 0.45028 0.45858 0.46400 0.46875 Eigenvalues --- 0.47198 0.47562 0.47970 0.48214 0.48469 Eigenvalues --- 0.49257 0.49349 0.50046 0.50413 0.53283 Eigenvalues --- 0.53858 0.54188 0.56781 0.56950 0.61913 Eigenvalues --- 0.65715 0.66685 1.29144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.52117029D-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= 1.75171647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 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 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 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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=-7.882178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575603 2.602852 2 9 0 -3.555520 -0.939188 1.736269 3 9 0 -6.925957 -0.954091 -1.501473 4 8 0 -0.782202 0.310125 -1.217512 5 7 0 -2.177657 1.986198 0.806222 6 7 0 1.561672 -1.046291 0.238716 7 7 0 -1.968563 2.726224 -0.303402 8 7 0 -3.789724 3.459424 0.799801 9 7 0 8.652798 0.785414 -1.743775 10 6 0 -1.501965 -0.187025 -0.117407 11 6 0 -0.865046 -1.549578 0.272179 12 6 0 -1.371992 0.812383 1.051561 13 6 0 -2.968244 -0.396569 -0.486170 14 6 0 -0.773329 -2.476924 -0.936284 15 6 0 0.490030 -1.368825 0.889348 16 6 0 -3.929120 -0.765143 0.447859 17 6 0 -3.408108 -0.224621 -1.795766 18 6 0 2.653995 -0.937606 1.067529 19 6 0 -5.261121 -0.958808 0.142358 20 6 0 -4.735913 -0.409056 -2.155704 21 6 0 -3.272564 2.426769 1.439555 22 6 0 2.394062 -1.187729 2.387602 23 6 0 -5.639507 -0.773208 -1.175255 24 6 0 3.949907 -0.572971 0.485804 25 6 0 -2.960293 3.596857 -0.258822 26 6 0 5.119913 -0.548014 1.251927 27 6 0 4.023257 -0.240625 -0.870644 28 6 0 6.329641 -0.198311 0.684497 29 6 0 5.228522 0.109796 -1.449150 30 6 0 6.390540 0.133381 -0.673018 31 6 0 7.638631 0.493303 -1.263964 32 1 0 -1.521602 -1.989184 1.023962 33 1 0 -0.327885 1.109793 1.131710 34 1 0 -1.694868 0.379531 1.993342 35 1 0 -0.095321 -2.053761 -1.672935 36 1 0 -1.753109 -2.610057 -1.391950 37 1 0 -0.396284 -3.451833 -0.632648 38 1 0 -1.016344 1.248805 -1.307199 39 1 0 -2.679268 0.054696 -2.541714 40 1 0 -5.972493 -1.239932 0.903187 41 1 0 -5.070490 -0.274802 -3.173316 42 1 0 -3.641625 1.975400 2.345255 43 1 0 3.068413 -1.165630 3.226099 44 1 0 -3.080698 4.355174 -1.014046 45 1 0 5.090468 -0.809727 2.300129 46 1 0 3.118764 -0.260742 -1.459930 47 1 0 7.229070 -0.182824 1.282633 48 1 0 5.277250 0.366223 -2.497530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524681 4.239917 6.278902 0.000000 5 N 4.943241 3.364725 6.042939 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074769 4.847745 7 N 5.856306 4.484856 6.289344 2.842637 1.350046 8 N 7.009582 4.503288 5.883106 4.799253 2.183849 9 N 9.330413 12.811245 15.677442 9.461610 11.191207 10 C 3.789588 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343113 2.384226 3.809180 12 C 3.546226 2.881774 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153042 6.363434 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207234 1.352726 3.580032 3.719241 3.281147 17 C 6.196130 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245422 9.918444 4.311113 5.653474 19 C 6.516565 2.334526 2.339633 4.849758 4.315267 20 C 7.348908 4.101441 2.349760 4.126652 4.588564 21 C 5.786600 3.390836 5.781621 4.212136 1.339416 22 C 1.711089 5.990287 10.101596 5.032799 5.785775 23 C 7.458878 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617691 11.062502 5.106271 6.648237 25 C 6.974712 4.991031 6.162938 4.057805 2.083522 26 C 4.695920 8.697744 12.363216 6.455191 7.737920 27 C 4.961596 8.044989 10.990554 4.849338 6.798673 28 C 6.066682 9.968527 13.455874 7.379326 8.784134 29 C 6.276375 9.402481 12.201063 6.018520 7.966120 30 C 6.750103 10.289761 13.386486 7.195549 8.890167 31 C 8.173335 11.677433 14.638257 8.422953 10.142678 32 H 2.790243 2.397227 6.054444 3.295108 4.035031 33 H 3.243322 3.870587 7.397826 2.522839 2.072603 34 H 3.182737 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983766 6.920713 2.503432 5.177220 36 H 4.821979 3.978221 5.432548 3.082297 5.112510 37 H 3.909372 4.680377 7.044871 3.826660 5.900493 38 H 5.133781 4.527408 6.309835 0.971590 2.521695 39 H 6.389516 4.478477 4.487106 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296694 5.180788 2.588291 4.749392 5.414548 42 H 5.646905 2.978774 5.845175 4.862381 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581115 44 H 7.928750 5.984977 6.573576 4.656921 3.121043 45 H 4.426280 8.665323 12.604265 6.936578 7.929350 46 H 4.887388 7.431154 10.068708 3.949961 6.183547 47 H 6.765480 10.820595 14.446830 8.406795 9.665306 48 H 7.096326 9.881649 12.314772 6.193428 8.313527 6 7 8 9 10 6 N 0.000000 7 N 5.195028 0.000000 8 N 7.018100 2.251947 0.000000 9 N 7.587456 10.892875 12.978307 0.000000 10 C 3.201723 2.956235 4.401330 10.330049 0.000000 11 C 2.478584 4.453259 5.824279 10.005279 1.553703 12 C 3.566759 2.419630 3.593833 10.407259 1.543436 13 C 4.633329 3.283992 4.146955 11.748500 1.526391 14 C 2.979860 5.376047 6.881342 10.007335 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501961 4.074042 4.241493 12.865152 2.558287 17 C 5.432584 3.606511 4.522696 12.103237 2.540017 18 C 1.375468 6.055670 7.805579 6.845280 4.386279 19 C 6.824034 4.961764 4.702980 14.149097 3.846347 20 C 6.767488 4.573754 4.959377 13.448198 3.829148 21 C 6.072396 2.197268 1.320271 12.451582 3.520095 22 C 2.308807 6.449265 7.896604 7.754569 4.738724 23 C 7.343764 5.146065 5.023715 14.388277 4.310674 24 C 2.447193 6.821717 8.732737 5.378979 5.498702 25 C 6.500350 1.320424 1.351861 12.040481 4.057645 26 C 3.733090 7.961544 9.779857 4.820118 6.771607 27 C 2.817655 6.710131 8.804738 4.821593 5.576586 28 C 4.863262 8.853758 10.760756 3.501610 7.872561 29 C 4.198954 7.743155 9.879602 3.502704 6.867393 30 C 5.053795 8.759797 10.810621 2.586403 7.918522 31 C 6.446536 9.909934 11.986004 1.159346 9.237311 32 H 3.318469 4.919018 5.906094 10.903081 2.133281 33 H 3.002759 2.713709 4.197053 9.435375 2.149533 34 H 3.964434 3.294983 3.911356 11.009313 2.193960 35 H 2.723055 5.313465 7.082248 9.197582 2.807671 36 H 4.011509 5.450436 6.766844 10.951526 2.749294 37 H 3.221723 6.383483 7.831527 10.053594 3.485251 38 H 3.781995 2.024128 4.125278 9.690080 1.926925 39 H 5.189271 3.556994 4.898062 11.383602 2.705871 40 H 7.565888 5.763480 5.182578 15.000252 4.704875 41 H 7.498181 5.183099 5.600934 13.838218 4.699006 42 H 6.375141 3.221530 2.147717 13.011113 3.913941 43 H 3.347980 7.278395 8.620446 7.726032 5.746743 44 H 7.231655 2.096506 2.143625 12.286197 4.891619 45 H 4.093628 8.313317 9.966667 5.620305 7.049284 46 H 2.434547 6.011690 8.165367 5.639197 4.812373 47 H 5.827070 9.776222 11.615202 3.481900 8.842573 48 H 4.825739 7.930045 10.131648 3.483991 7.206165 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847735 4.481989 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389908 5.858009 4.258088 2.213695 19 C 4.437492 4.369107 2.443041 4.858850 5.813935 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792728 2.523679 3.431074 5.994747 5.372743 22 C 3.902273 4.468626 6.135049 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495273 24 C 4.917639 5.528282 6.988324 5.287375 3.573092 25 C 5.581919 3.463106 3.999901 6.490963 6.154757 26 C 6.146769 6.635937 8.274189 6.575657 4.716038 27 C 5.187958 5.823436 7.003800 5.292691 4.105375 28 C 7.332083 7.776335 9.373389 7.633557 5.959289 29 C 6.545843 7.093234 8.268657 6.555636 5.487094 30 C 7.507947 7.980734 9.375638 7.629155 6.285987 31 C 8.879505 9.308856 10.672517 8.926964 7.694594 32 H 1.090641 2.805694 2.628630 2.154151 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621311 34 H 2.715229 1.085616 2.893406 4.194196 3.008210 35 H 2.151777 4.155424 3.522553 1.086930 2.716076 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681652 3.752026 3.734431 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155586 5.039704 3.415712 5.652000 6.463822 41 H 5.584106 5.719304 3.413945 5.321583 6.972912 42 H 4.942924 2.859630 3.754550 6.230474 5.511268 43 H 4.934082 5.325256 7.128368 5.814113 3.485650 44 H 6.436581 4.442722 4.782297 7.211628 7.009791 45 H 6.334675 6.778905 8.536803 6.902031 4.844268 46 H 4.531229 5.256051 6.165900 4.509330 3.695565 47 H 8.270656 8.661530 10.351790 8.615386 6.853900 48 H 7.004954 7.550333 8.521478 6.865164 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742099 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406293 4.185157 6.825066 4.135120 4.807201 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711505 1.466544 9.225501 9.080083 25 C 4.523834 4.143239 7.337629 5.119458 4.774759 26 C 9.087281 9.062018 2.503305 10.448242 10.429217 27 C 8.077987 7.488745 2.473293 9.367051 8.854536 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392899 8.650049 3.749521 10.663368 10.002919 30 C 10.419169 9.869257 4.258906 11.731109 11.237906 31 C 11.761245 11.082810 5.685943 13.057181 12.439404 32 H 2.761578 3.824063 4.306196 3.977801 4.789455 33 H 4.117272 4.454049 3.617675 5.440106 5.704796 34 H 2.947995 4.202086 4.637304 4.235027 5.204268 35 H 4.566872 3.786212 4.039144 5.583879 4.947041 36 H 3.394647 2.931279 5.316831 4.169757 3.784818 37 H 4.568012 4.564957 4.303038 5.521091 5.514578 38 H 3.952275 2.851353 4.887854 4.999290 4.159766 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345644 4.694962 7.053582 4.010623 5.209772 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392090 4.657553 8.076706 5.859174 5.171171 45 H 9.207924 9.452222 2.733507 10.575141 10.796886 46 H 7.318931 6.535607 2.657481 8.560204 7.886828 47 H 11.204515 11.073746 4.641905 12.566116 12.451272 48 H 9.732037 8.733672 4.614226 10.944495 10.048947 21 22 23 24 25 21 C 0.000000 22 C 6.787786 0.000000 23 C 4.762300 8.797955 0.000000 24 C 7.878590 2.532867 9.734274 0.000000 25 C 2.085930 7.652774 5.207255 8.105111 0.000000 26 C 8.906077 3.021466 11.032092 1.398743 9.206088 27 C 8.104382 3.763967 9.682223 1.398494 7.991906 28 C 9.983160 4.400942 12.126405 2.417226 10.079486 29 C 9.272617 4.943520 10.907280 2.417659 8.979597 30 C 10.153726 5.204282 12.074609 2.792577 9.980246 31 C 11.406203 6.607972 13.338698 4.219634 11.089615 32 H 4.768566 4.223064 4.824137 5.677384 5.909249 33 H 3.240421 3.776886 6.089426 4.642025 3.879258 34 H 2.643292 4.396714 5.189315 5.919748 4.126105 35 H 6.313289 4.840971 5.711874 4.818378 6.491323 36 H 5.974594 5.788528 4.304075 6.340353 6.423944 37 H 6.864763 4.694050 5.912770 5.331806 7.509855 38 H 3.744701 5.587408 5.047730 5.585462 3.223567 39 H 4.672176 7.181953 3.363874 7.314766 4.223444 40 H 4.584976 8.497379 2.156068 9.953546 5.815337 41 H 5.640000 9.352902 2.136455 9.738872 5.285542 42 H 1.077141 6.814448 4.892889 8.220895 3.142381 43 H 7.503670 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501058 5.733567 8.715824 1.076988 45 H 9.008651 2.724177 11.278830 2.156086 9.527905 46 H 7.515238 4.023431 8.777869 2.138731 7.299224 47 H 10.822149 5.060444 13.114498 3.397066 10.976575 48 H 9.635653 5.881500 11.055420 3.397676 9.127208 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365823 33 H 5.695725 4.976493 6.799543 6.207615 7.024788 34 H 6.917462 6.425260 8.151056 7.736719 8.517269 35 H 6.166098 4.570975 7.090861 5.751031 6.917355 36 H 7.647257 6.265172 8.686714 7.492933 8.623359 37 H 6.512466 5.468166 7.586721 6.707482 7.675699 38 H 6.887042 5.273193 7.747548 6.349476 7.517199 39 H 8.693803 6.914010 9.572507 7.983099 9.260649 40 H 11.119435 10.200985 12.348088 11.524668 12.538540 41 H 11.113134 9.380815 12.035429 10.449416 11.737687 42 H 9.183003 8.602511 10.339694 9.826367 10.637074 43 H 2.913324 4.307048 4.246299 5.305726 5.284606 44 H 9.819670 8.462158 10.591211 9.341075 10.375172 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341743 3.322684 0.000000 34 H 9.886212 2.565253 1.773228 0.000000 35 H 8.152840 3.051509 4.234170 4.681992 0.000000 36 H 9.892017 2.505137 4.715656 4.516772 1.771068 37 H 8.973433 2.479928 4.891428 4.823017 1.768440 38 H 8.687994 4.021712 2.538026 3.479886 3.448041 39 H 10.405963 4.269857 4.487346 4.652020 3.446324 40 H 13.891124 4.515129 6.118417 4.702039 6.468375 41 H 12.874679 5.757678 6.553064 6.206233 5.492553 42 H 11.935964 4.685961 3.633571 2.541752 6.704943 43 H 6.618128 5.157120 4.593349 5.157137 5.899028 44 H 11.396514 6.843620 4.765999 5.174036 7.100779 45 H 4.570972 6.836607 5.865860 6.895595 6.650208 46 H 4.586522 5.539876 4.524859 5.958699 3.686547 47 H 2.666467 8.938910 7.668195 8.969840 8.116803 48 H 2.667199 8.010820 6.718766 8.293282 5.949857 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789101 0.000000 39 H 3.046414 4.599162 2.390657 0.000000 40 H 4.994806 6.192366 5.970178 4.938495 0.000000 41 H 4.430767 6.196509 4.715916 2.495081 4.285203 42 H 6.209638 6.989635 4.556365 5.338323 4.225028 43 H 6.830800 5.667520 6.562434 8.233633 9.334850 44 H 7.100687 8.264436 3.741260 4.581379 6.583576 45 H 7.981678 6.759168 7.385359 9.195623 11.159105 46 H 5.409164 4.819027 4.404677 5.906516 9.444262 47 H 9.681136 8.514737 8.760346 10.623428 13.249254 48 H 7.714046 7.088322 6.465692 7.962737 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128596 0.000000 43 H 10.391719 7.461003 0.000000 44 H 5.482554 4.154860 9.288147 0.000000 45 H 11.553779 9.165611 2.252286 10.218998 0.000000 46 H 8.366586 8.073576 4.772864 7.742017 4.281010 47 H 13.082168 11.133693 4.696172 11.496064 2.449883 48 H 10.389577 10.275619 6.323406 9.379113 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950294200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552053592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2431 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000585 -0.000003356 -0.000002109 2 9 0.000000333 -0.000003684 -0.000000950 3 9 0.000000344 -0.000000276 -0.000000845 4 8 -0.000000211 0.000001378 0.000000675 5 7 -0.000000578 -0.000001818 0.000002867 6 7 0.000000267 0.000000256 -0.000001380 7 7 -0.000001139 -0.000000353 0.000003872 8 7 -0.000001264 -0.000002553 0.000005101 9 7 -0.000000313 0.000005449 0.000000862 10 6 0.000000150 -0.000000260 -0.000000165 11 6 0.000000539 -0.000000674 -0.000001941 12 6 -0.000000216 -0.000001916 0.000001377 13 6 0.000000114 -0.000000308 -0.000000346 14 6 0.000000799 0.000000995 -0.000003365 15 6 0.000000449 -0.000001125 -0.000001829 16 6 0.000000191 -0.000002024 -0.000000707 17 6 -0.000000119 0.000001338 -0.000000104 18 6 0.000000363 -0.000000588 -0.000001289 19 6 0.000000338 -0.000002022 -0.000000909 20 6 0.000000068 0.000001379 -0.000000177 21 6 -0.000000953 -0.000003073 0.000003877 22 6 0.000000518 -0.000002544 -0.000001613 23 6 0.000000034 -0.000000300 -0.000000930 24 6 0.000000260 0.000000690 -0.000000750 25 6 -0.000001072 -0.000000583 0.000005460 26 6 0.000000157 0.000000016 -0.000000819 27 6 0.000000012 0.000002596 -0.000000431 28 6 0.000000041 0.000001221 -0.000000331 29 6 -0.000000151 0.000003824 0.000000060 30 6 -0.000000030 0.000003185 -0.000000017 31 6 -0.000000408 0.000004379 0.000000558 32 1 0.000000698 -0.000001964 -0.000002589 33 1 -0.000000373 -0.000001693 0.000001755 34 1 -0.000000087 -0.000003424 0.000000728 35 1 0.000000602 0.000002302 -0.000002726 36 1 0.000000830 0.000001350 -0.000003430 37 1 0.000001123 0.000000757 -0.000004681 38 1 -0.000000565 0.000001454 0.000001960 39 1 -0.000000164 0.000002640 0.000000369 40 1 0.000000397 -0.000003344 -0.000001331 41 1 -0.000000068 0.000002688 -0.000000004 42 1 -0.000000618 -0.000004577 0.000003079 43 1 0.000000516 -0.000003473 -0.000001624 44 1 -0.000001573 0.000000341 0.000006372 45 1 0.000000348 -0.000001446 -0.000001242 46 1 -0.000000002 0.000003114 -0.000000351 47 1 0.000000096 0.000000711 -0.000000407 48 1 -0.000000269 0.000005315 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001937 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 0.000000042 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= -1.05D-11 DEPred=-7.88D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00203 0.00251 0.00319 0.00345 0.00625 Eigenvalues --- 0.00793 0.01018 0.01396 0.01574 0.01604 Eigenvalues --- 0.01850 0.01882 0.01971 0.02122 0.02139 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02240 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02348 0.02359 0.02514 Eigenvalues --- 0.02548 0.02583 0.03188 0.03893 0.04137 Eigenvalues --- 0.04872 0.04998 0.05249 0.05635 0.05683 Eigenvalues --- 0.05780 0.06039 0.06271 0.06513 0.06778 Eigenvalues --- 0.07830 0.08427 0.08510 0.09357 0.12545 Eigenvalues --- 0.14942 0.15329 0.15652 0.15997 0.16000 Eigenvalues --- 0.16001 0.16008 0.16014 0.16021 0.16047 Eigenvalues --- 0.16074 0.16097 0.16218 0.16858 0.17176 Eigenvalues --- 0.18500 0.20033 0.21152 0.21995 0.22317 Eigenvalues --- 0.22751 0.23013 0.23385 0.24129 0.24226 Eigenvalues --- 0.24561 0.24766 0.24960 0.24993 0.25070 Eigenvalues --- 0.25423 0.25843 0.25934 0.27333 0.27623 Eigenvalues --- 0.29305 0.29536 0.29817 0.31669 0.32758 Eigenvalues --- 0.32984 0.33124 0.33936 0.34938 0.34980 Eigenvalues --- 0.35060 0.35139 0.35426 0.35651 0.35892 Eigenvalues --- 0.35943 0.35989 0.36019 0.36061 0.36070 Eigenvalues --- 0.36161 0.36420 0.36513 0.36561 0.36779 Eigenvalues --- 0.37150 0.41876 0.42978 0.43415 0.43780 Eigenvalues --- 0.44099 0.44939 0.45816 0.46456 0.46941 Eigenvalues --- 0.47199 0.47590 0.47982 0.48232 0.48469 Eigenvalues --- 0.49265 0.49327 0.50037 0.50430 0.53254 Eigenvalues --- 0.53868 0.54180 0.56823 0.56938 0.61906 Eigenvalues --- 0.65716 0.66698 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.22029180D-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= 2.02765937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 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2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96712 0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24149 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17318 0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 -0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23541 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 0.00000 0.00000 0.00000 0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02242 D63 1.84895 -0.00000 0.00000 -0.00001 -0.00001 1.84894 D64 -1.28494 -0.00000 0.00000 -0.00001 -0.00001 -1.28495 D65 -2.27319 -0.00000 0.00000 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3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05218 -0.00000 0.00000 -0.00004 -0.00004 -3.05221 D90 0.08932 -0.00000 0.00000 -0.00004 -0.00004 0.08928 D91 0.09316 -0.00000 0.00000 -0.00004 -0.00004 0.09312 D92 -3.04854 -0.00000 0.00000 -0.00004 -0.00004 -3.04858 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.269400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575593 2.602847 2 9 0 -3.555523 -0.939200 1.736263 3 9 0 -6.925955 -0.954092 -1.501483 4 8 0 -0.782204 0.310138 -1.217508 5 7 0 -2.177667 1.986195 0.806236 6 7 0 1.561674 -1.046288 0.238710 7 7 0 -1.968578 2.726226 -0.303386 8 7 0 -3.789735 3.459420 0.799829 9 7 0 8.652811 0.785384 -1.743777 10 6 0 -1.501966 -0.187020 -0.117407 11 6 0 -0.865044 -1.549573 0.272172 12 6 0 -1.371998 0.812381 1.051568 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773324 -2.476913 -0.936295 15 6 0 0.490031 -1.368820 0.889342 16 6 0 -3.929121 -0.765149 0.447854 17 6 0 -3.408109 -0.224610 -1.795767 18 6 0 2.653997 -0.937601 1.067525 19 6 0 -5.261121 -0.958816 0.142350 20 6 0 -4.735912 -0.409047 -2.155708 21 6 0 -3.272571 2.426762 1.439575 22 6 0 2.394062 -1.187720 2.387598 23 6 0 -5.639507 -0.773208 -1.175262 24 6 0 3.949911 -0.572971 0.485801 25 6 0 -2.960308 3.596860 -0.258797 26 6 0 5.119908 -0.547969 1.251936 27 6 0 4.023272 -0.240674 -0.870659 28 6 0 6.329638 -0.198274 0.684505 29 6 0 5.228539 0.109739 -1.449165 30 6 0 6.390548 0.133366 -0.673021 31 6 0 7.638641 0.493279 -1.263967 32 1 0 -1.521599 -1.989185 1.023953 33 1 0 -0.327892 1.109795 1.131720 34 1 0 -1.694873 0.379522 1.993346 35 1 0 -0.095316 -2.053745 -1.672944 36 1 0 -1.753104 -2.610045 -1.391963 37 1 0 -0.396278 -3.451823 -0.632665 38 1 0 -1.016351 1.248817 -1.307191 39 1 0 -2.679268 0.054713 -2.541712 40 1 0 -5.972493 -1.239946 0.903176 41 1 0 -5.070488 -0.274788 -3.173320 42 1 0 -3.641629 1.975388 2.345274 43 1 0 3.068412 -1.165623 3.226096 44 1 0 -3.080717 4.355180 -1.014016 45 1 0 5.090454 -0.809639 2.300149 46 1 0 3.118786 -0.260824 -1.459955 47 1 0 7.229060 -0.182753 1.282652 48 1 0 5.277276 0.366125 -2.497554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524675 4.239918 6.278902 0.000000 5 N 4.943231 3.364725 6.042938 2.975235 0.000000 6 N 2.557740 5.332902 8.664677 3.074772 4.847753 7 N 5.856298 4.484854 6.289338 2.842637 1.350046 8 N 7.009571 4.503290 5.883111 4.799257 2.183849 9 N 9.330413 12.811256 15.677450 9.461623 11.191236 10 C 3.789583 2.866873 5.650109 1.405505 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546217 2.881775 6.362778 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153042 6.363434 2.801216 4.992788 15 C 1.744155 4.155521 7.802878 2.979312 4.287149 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245426 9.918445 4.311113 5.653479 19 C 6.516564 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786589 3.390839 5.781627 4.212140 1.339416 22 C 1.711089 5.990289 10.101597 5.032795 5.785771 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617698 11.062505 5.106275 6.648249 25 C 6.974702 4.991031 6.162937 4.057808 2.083522 26 C 4.695919 8.697743 12.363215 6.455186 7.737909 27 C 4.961598 8.045005 10.990563 4.849360 6.798718 28 C 6.066681 9.968529 13.455874 7.379324 8.784131 29 C 6.276376 9.402498 12.201074 6.018542 7.966166 30 C 6.750103 10.289770 13.386492 7.195559 8.890190 31 C 8.173335 11.677444 14.638264 8.422964 10.142704 32 H 2.790244 2.397228 6.054446 3.295108 4.035030 33 H 3.243311 3.870589 7.397826 2.522839 2.072603 34 H 3.182727 2.295025 6.430908 3.338766 2.055169 35 H 4.383062 4.983767 6.920713 2.503433 5.177222 36 H 4.821982 3.978220 5.432547 3.082296 5.112509 37 H 3.909380 4.680376 7.044870 3.826660 5.900493 38 H 5.133775 4.527409 6.309832 0.971590 2.521697 39 H 6.389512 4.478478 4.487105 2.327577 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646893 2.978781 5.845186 4.862385 2.124133 43 H 2.443595 6.793187 11.058125 6.062238 6.581111 44 H 7.928740 5.984977 6.573572 4.656924 3.121043 45 H 4.426279 8.665314 12.604260 6.936564 7.929316 46 H 4.887391 7.431178 10.068722 3.950000 6.183617 47 H 6.765478 10.820592 14.446828 8.406788 9.665289 48 H 7.096327 9.881671 12.314787 6.193460 8.313593 6 7 8 9 10 6 N 0.000000 7 N 5.195037 0.000000 8 N 7.018108 2.251947 0.000000 9 N 7.587457 10.892911 12.978341 0.000000 10 C 3.201727 2.956234 4.401332 10.330060 0.000000 11 C 2.478584 4.453259 5.824281 10.005280 1.553703 12 C 3.566766 2.419630 3.593833 10.407280 1.543436 13 C 4.633331 3.283988 4.146959 11.748511 1.526391 14 C 2.979857 5.376046 6.881345 10.007329 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501965 4.074038 4.241497 12.865163 2.558287 17 C 5.432586 3.606506 4.522702 12.103246 2.540017 18 C 1.375469 6.055677 7.805583 6.845281 4.386281 19 C 6.824037 4.961759 4.702984 14.149107 3.846348 20 C 6.767489 4.573748 4.959383 13.448207 3.829148 21 C 6.072404 2.197268 1.320271 12.451610 3.520098 22 C 2.308807 6.449263 7.896598 7.754569 4.738722 23 C 7.343766 5.146059 5.023721 14.388286 4.310675 24 C 2.447193 6.821732 8.732749 5.378979 5.498707 25 C 6.500358 1.320424 1.351861 12.040519 4.057647 26 C 3.733092 7.961534 9.779842 4.820117 6.771602 27 C 2.817654 6.710184 8.804788 4.821594 5.576605 28 C 4.863264 8.853757 10.760749 3.501610 7.872560 29 C 4.198954 7.743210 9.879656 3.502704 6.867411 30 C 5.053796 8.759826 10.810647 2.586403 7.918531 31 C 6.446537 9.909967 11.986035 1.159346 9.237322 32 H 3.318469 4.919016 5.906095 10.903081 2.133281 33 H 3.002768 2.713711 4.197052 9.435398 2.149534 34 H 3.964439 3.294982 3.911355 11.009331 2.193959 35 H 2.723051 5.313467 7.082254 9.197575 2.807672 36 H 4.011507 5.450433 6.766847 10.951519 2.749294 37 H 3.221719 6.383482 7.831530 10.053582 3.485251 38 H 3.782001 2.024130 4.125282 9.690102 1.926924 39 H 5.189273 3.556989 4.898067 11.383611 2.705870 40 H 7.565891 5.763476 5.182582 15.000262 4.704876 41 H 7.498182 5.183093 5.600941 13.838226 4.699006 42 H 6.375147 3.221530 2.147717 13.011137 3.913945 43 H 3.347980 7.278393 8.620439 7.726032 5.746741 44 H 7.231665 2.096506 2.143625 12.286239 4.891620 45 H 4.093631 8.313283 9.966623 5.620304 7.049272 46 H 2.434545 6.011771 8.165445 5.639197 4.812404 47 H 5.827072 9.776207 11.615179 3.481900 8.842568 48 H 4.825738 7.930123 10.131727 3.483992 7.206191 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389912 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917639 5.528291 6.988328 5.287372 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154758 26 C 6.146771 6.635928 8.274186 6.575664 4.716039 27 C 5.187958 5.823471 7.003816 5.292675 4.105376 28 C 7.332085 7.776333 9.373389 7.633561 5.959290 29 C 6.545843 7.093268 8.268673 6.555620 5.487094 30 C 7.507948 7.980751 9.375646 7.629150 6.285987 31 C 8.879506 9.308875 10.672526 8.926958 7.694595 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085616 2.893406 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039705 3.415712 5.652000 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754558 6.230478 5.511268 43 H 4.934082 5.325253 7.128367 5.814114 3.485650 44 H 6.436583 4.442722 4.782296 7.211630 7.009793 45 H 6.334678 6.778878 8.536793 6.902048 4.844270 46 H 4.531229 5.256106 6.165924 4.509300 3.695565 47 H 8.270658 8.661518 10.351786 8.615396 6.853901 48 H 7.004953 7.550381 8.521500 6.865140 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742100 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185162 6.825069 4.135126 4.807207 22 C 6.627504 7.217569 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711508 1.466544 9.225505 9.080086 25 C 4.523834 4.143240 7.337635 5.119457 4.774760 26 C 9.087279 9.062015 2.503305 10.448241 10.429215 27 C 8.078001 7.488758 2.473293 9.367063 8.854547 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392914 8.650063 3.749522 10.663381 10.002930 30 C 10.419177 9.869264 4.258906 11.731116 11.237913 31 C 11.761254 11.082818 5.685944 13.057189 12.439412 32 H 2.761579 3.824064 4.306196 3.977803 4.789456 33 H 4.117273 4.454049 3.617680 5.440106 5.704797 34 H 2.947996 4.202086 4.637308 4.235028 5.204268 35 H 4.566873 3.786214 4.039141 5.583879 4.947042 36 H 3.394646 2.931279 5.316830 4.169756 3.784818 37 H 4.568010 4.564957 4.303037 5.521090 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345654 4.694970 7.053584 4.010634 5.209782 43 H 7.539528 8.249238 2.209788 8.884447 9.510189 44 H 5.392089 4.657553 8.076712 5.859172 5.171169 45 H 9.207916 9.452214 2.733507 10.575134 10.796879 46 H 7.318953 6.535628 2.657481 8.560223 7.886845 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732058 8.733692 4.614226 10.944513 10.048964 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878600 2.532867 9.734277 0.000000 25 C 2.085930 7.652770 5.207255 8.105124 0.000000 26 C 8.906062 3.021464 11.032091 1.398743 9.206075 27 C 8.104426 3.763969 9.682234 1.398494 7.991960 28 C 9.983154 4.400941 12.126405 2.417226 10.079482 29 C 9.272664 4.943522 10.907292 2.417659 8.979655 30 C 10.153748 5.204282 12.074615 2.792577 9.980275 31 C 11.406229 6.607972 13.338706 4.219634 11.089649 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642037 3.879258 34 H 2.643291 4.396712 5.189316 5.919757 4.126104 35 H 6.313293 4.840971 5.711875 4.818374 6.491327 36 H 5.974598 5.788529 4.304075 6.340350 6.423946 37 H 6.864766 4.694054 5.912769 5.331802 7.509857 38 H 3.744704 5.587405 5.047728 5.585471 3.223570 39 H 4.672181 7.181951 3.363874 7.314769 4.223445 40 H 4.584981 8.497381 2.156068 9.953550 5.815336 41 H 5.640007 9.352901 2.136455 9.738874 5.285542 42 H 1.077141 6.814441 4.892901 8.220903 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436302 44 H 3.126614 8.501054 5.733565 8.715839 1.076988 45 H 9.008611 2.724174 11.278824 2.156086 9.527865 46 H 7.515307 4.023434 8.777886 2.138731 7.299308 47 H 10.822128 5.060442 13.114495 3.397067 10.976555 48 H 9.635720 5.881502 11.055436 3.397677 9.127293 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114935 8.060056 7.489068 8.365824 33 H 5.695714 4.976536 6.799540 6.207656 7.024808 34 H 6.917454 6.425290 8.151054 7.736749 8.517284 35 H 6.166104 4.570957 7.090865 5.751014 6.917349 36 H 7.647264 6.265157 8.686718 7.492918 8.623354 37 H 6.512479 5.468138 7.586729 6.707455 7.675689 38 H 6.887035 5.273229 7.747547 6.349512 7.517217 39 H 8.693799 6.914023 9.572506 7.983113 9.260656 40 H 11.119435 10.200998 12.348090 11.524681 12.538547 41 H 11.113131 9.380825 12.035428 10.449427 11.737692 42 H 9.182987 8.602550 10.339686 9.826407 10.637092 43 H 2.913321 4.307051 4.246297 5.305729 5.284607 44 H 9.819657 8.462215 10.591208 9.341138 10.375204 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341766 3.322683 0.000000 34 H 9.886229 2.565252 1.773227 0.000000 35 H 8.152833 3.051509 4.234172 4.681992 0.000000 36 H 9.892011 2.505138 4.715656 4.516771 1.771068 37 H 8.973422 2.479927 4.891430 4.823016 1.768440 38 H 8.688015 4.021712 2.538029 3.479886 3.448043 39 H 10.405971 4.269858 4.487346 4.652020 3.446326 40 H 13.891133 4.515131 6.118418 4.702040 6.468375 41 H 12.874685 5.757679 6.553064 6.206233 5.492555 42 H 11.935986 4.685964 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593345 5.157134 5.899027 44 H 11.396552 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836611 5.865827 6.895571 6.650223 46 H 4.586521 5.539873 4.524926 5.958745 3.686513 47 H 2.666467 8.938912 7.668180 8.969828 8.116812 48 H 2.667200 8.010817 6.718822 8.293324 5.949831 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994806 6.192365 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209643 6.989638 4.556368 5.338330 4.225039 43 H 6.830801 5.667523 6.562431 8.233630 9.334852 44 H 7.100687 8.264438 3.741263 4.581379 6.583573 45 H 7.981694 6.759198 7.385338 9.195614 11.159099 46 H 5.409137 4.818978 4.404737 5.906538 9.444280 47 H 9.681145 8.514754 8.760336 10.623423 13.249252 48 H 7.714023 7.088282 6.465744 7.962758 11.861776 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391718 7.460995 0.000000 44 H 5.482552 4.154861 9.288144 0.000000 45 H 11.553773 9.165570 2.252278 10.218957 0.000000 46 H 8.366601 8.073637 4.772868 7.742105 4.281010 47 H 13.082165 11.133670 4.696168 11.496044 2.449882 48 H 10.389593 10.275679 6.323409 9.379205 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944082307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545841787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000619 -0.000003420 -0.000002143 2 9 0.000000346 -0.000003651 -0.000001133 3 9 0.000000171 -0.000000300 -0.000000929 4 8 -0.000000185 0.000001523 0.000000566 5 7 -0.000000690 -0.000001956 0.000002984 6 7 0.000000390 0.000000181 -0.000001421 7 7 -0.000000983 -0.000000360 0.000004290 8 7 -0.000001220 -0.000002307 0.000005149 9 7 -0.000000342 0.000005447 0.000000847 10 6 -0.000000074 -0.000000388 0.000000033 11 6 0.000000484 -0.000000657 -0.000002007 12 6 -0.000000342 -0.000001835 0.000001373 13 6 -0.000000011 -0.000000379 -0.000000259 14 6 0.000000777 0.000001026 -0.000003293 15 6 0.000000471 -0.000001075 -0.000001728 16 6 0.000000273 -0.000001975 -0.000000773 17 6 0.000000080 0.000001326 0.000000089 18 6 0.000000265 -0.000000601 -0.000001225 19 6 0.000000401 -0.000002006 -0.000000955 20 6 -0.000000027 0.000001375 -0.000000283 21 6 -0.000000561 -0.000003308 0.000003599 22 6 0.000000487 -0.000002523 -0.000001603 23 6 0.000000210 -0.000000312 -0.000000610 24 6 0.000000158 0.000000677 -0.000000856 25 6 -0.000001399 -0.000000637 0.000005207 26 6 0.000000350 0.000000013 -0.000000841 27 6 0.000000046 0.000002672 -0.000000474 28 6 0.000000087 0.000001260 -0.000000626 29 6 0.000000045 0.000003860 0.000000222 30 6 -0.000000020 0.000003171 0.000000022 31 6 -0.000000578 0.000004333 0.000000689 32 1 0.000000694 -0.000001972 -0.000002573 33 1 -0.000000391 -0.000001717 0.000001706 34 1 -0.000000065 -0.000003385 0.000000700 35 1 0.000000609 0.000002319 -0.000002739 36 1 0.000000813 0.000001345 -0.000003438 37 1 0.000001136 0.000000742 -0.000004684 38 1 -0.000000500 0.000001471 0.000001907 39 1 -0.000000156 0.000002632 0.000000310 40 1 0.000000439 -0.000003327 -0.000001359 41 1 -0.000000094 0.000002697 -0.000000063 42 1 -0.000000652 -0.000004537 0.000003066 43 1 0.000000507 -0.000003456 -0.000001637 44 1 -0.000001595 0.000000374 0.000006372 45 1 0.000000325 -0.000001515 -0.000001178 46 1 -0.000000028 0.000003146 -0.000000338 47 1 0.000000032 0.000000663 -0.000000434 48 1 -0.000000300 0.000005347 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000059 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= 2.86D-11 DEPred=-9.27D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00271 0.00308 0.00447 0.00621 Eigenvalues --- 0.00797 0.01017 0.01400 0.01581 0.01604 Eigenvalues --- 0.01853 0.01889 0.01971 0.02122 0.02139 Eigenvalues --- 0.02181 0.02187 0.02207 0.02227 0.02239 Eigenvalues --- 0.02243 0.02249 0.02257 0.02287 0.02310 Eigenvalues --- 0.02315 0.02329 0.02352 0.02365 0.02515 Eigenvalues --- 0.02548 0.02584 0.03180 0.03902 0.04143 Eigenvalues --- 0.04902 0.05027 0.05246 0.05635 0.05683 Eigenvalues --- 0.05780 0.06037 0.06261 0.06476 0.06662 Eigenvalues --- 0.07825 0.08441 0.08511 0.09336 0.12554 Eigenvalues --- 0.14907 0.15278 0.15668 0.15996 0.15997 Eigenvalues --- 0.16001 0.16007 0.16016 0.16021 0.16047 Eigenvalues --- 0.16062 0.16093 0.16219 0.16853 0.17186 Eigenvalues --- 0.18445 0.19936 0.21046 0.22006 0.22306 Eigenvalues --- 0.22768 0.22986 0.23356 0.24121 0.24179 Eigenvalues --- 0.24556 0.24772 0.24954 0.24994 0.25071 Eigenvalues --- 0.25388 0.25836 0.25932 0.27368 0.27586 Eigenvalues --- 0.29284 0.29541 0.29791 0.31642 0.32883 Eigenvalues --- 0.33016 0.33070 0.33897 0.34930 0.34980 Eigenvalues --- 0.35060 0.35139 0.35428 0.35650 0.35876 Eigenvalues --- 0.35942 0.35990 0.36017 0.36065 0.36070 Eigenvalues --- 0.36157 0.36419 0.36513 0.36559 0.36770 Eigenvalues --- 0.37168 0.41894 0.42976 0.43439 0.43807 Eigenvalues --- 0.44282 0.45097 0.45846 0.46444 0.46661 Eigenvalues --- 0.47205 0.47560 0.47935 0.48225 0.48463 Eigenvalues --- 0.49285 0.49418 0.50098 0.50450 0.53249 Eigenvalues --- 0.53895 0.54263 0.56733 0.56971 0.61908 Eigenvalues --- 0.65718 0.66706 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.78628689D-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= 1.67700759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005291 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 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0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.188342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575620 2.602856 2 9 0 -3.555519 -0.939175 1.736275 3 9 0 -6.925958 -0.954085 -1.501466 4 8 0 -0.782199 0.310110 -1.217514 5 7 0 -2.177643 1.986200 0.806210 6 7 0 1.561669 -1.046296 0.238721 7 7 0 -1.968538 2.726223 -0.303414 8 7 0 -3.789710 3.459426 0.799770 9 7 0 8.652781 0.785451 -1.743774 10 6 0 -1.501963 -0.187032 -0.117406 11 6 0 -0.865049 -1.549585 0.272186 12 6 0 -1.371985 0.812382 1.051556 13 6 0 -2.968242 -0.396572 -0.486168 14 6 0 -0.773337 -2.476938 -0.936272 15 6 0 0.490028 -1.368834 0.889354 16 6 0 -3.929119 -0.765137 0.447864 17 6 0 -3.408107 -0.224629 -1.795764 18 6 0 2.653993 -0.937614 1.067533 19 6 0 -5.261122 -0.958800 0.142365 20 6 0 -4.735913 -0.409062 -2.155700 21 6 0 -3.272557 2.426773 1.439530 22 6 0 2.394062 -1.187742 2.387605 23 6 0 -5.639508 -0.773205 -1.175248 24 6 0 3.949903 -0.572972 0.485808 25 6 0 -2.960270 3.596856 -0.258847 26 6 0 5.119917 -0.548051 1.251919 27 6 0 4.023241 -0.240580 -0.870630 28 6 0 6.329641 -0.198339 0.684488 29 6 0 5.228503 0.109851 -1.449136 30 6 0 6.390529 0.133399 -0.673016 31 6 0 7.638617 0.493330 -1.263962 32 1 0 -1.521605 -1.989185 1.023973 33 1 0 -0.327876 1.109788 1.131700 34 1 0 -1.694860 0.379539 1.993342 35 1 0 -0.095332 -2.053778 -1.672928 36 1 0 -1.753119 -2.610073 -1.391933 37 1 0 -0.396290 -3.451845 -0.632633 38 1 0 -1.016331 1.248792 -1.307202 39 1 0 -2.679267 0.054680 -2.541714 40 1 0 -5.972493 -1.239917 0.903197 41 1 0 -5.070490 -0.274812 -3.173312 42 1 0 -3.641627 1.975406 2.345228 43 1 0 3.068414 -1.165642 3.226102 44 1 0 -3.080668 4.355172 -1.014073 45 1 0 5.090480 -0.809803 2.300112 46 1 0 3.118742 -0.260670 -1.459907 47 1 0 7.229077 -0.182881 1.282615 48 1 0 5.277222 0.366313 -2.497508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524686 4.239916 6.278901 0.000000 5 N 4.943253 3.364726 6.042941 2.975231 0.000000 6 N 2.557740 5.332894 8.664673 3.074764 4.847735 7 N 5.856316 4.484862 6.289357 2.842637 1.350046 8 N 7.009597 4.503286 5.883096 4.799245 2.183849 9 N 9.330413 12.811232 15.677430 9.461593 11.191171 10 C 3.789593 2.866870 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343113 2.384226 3.809181 12 C 3.546237 2.881773 6.362778 2.397666 1.444690 13 C 4.969328 2.361898 4.123732 2.411027 2.823631 14 C 3.953790 4.153042 6.363433 2.801216 4.992787 15 C 1.744154 4.155518 7.802876 2.979313 4.287148 16 C 5.207237 1.352726 3.580033 3.719240 3.281148 17 C 6.196133 3.606605 3.604718 2.741480 3.629335 18 C 2.534165 6.245419 9.918442 4.311110 5.653467 19 C 6.516567 2.334526 2.339633 4.849758 4.315270 20 C 7.348910 4.101440 2.349760 4.126651 4.588565 21 C 5.786616 3.390830 5.781608 4.212129 1.339415 22 C 1.711089 5.990287 10.101596 5.032800 5.785777 23 C 7.458879 3.584344 1.339437 4.976827 4.850257 24 C 3.972556 7.617685 11.062498 5.106263 6.648221 25 C 6.974724 4.991033 6.162942 4.057800 2.083522 26 C 4.695921 8.697745 12.363215 6.455192 7.737924 27 C 4.961595 8.044973 10.990542 4.849313 6.798626 28 C 6.066683 9.968525 13.455871 7.379322 8.784129 29 C 6.276374 9.402465 12.201050 6.018495 7.966070 30 C 6.750103 10.289751 13.386478 7.195535 8.890138 31 C 8.173335 11.677422 14.638247 8.422937 10.142645 32 H 2.790240 2.397228 6.054445 3.295109 4.035033 33 H 3.243336 3.870587 7.397826 2.522835 2.072603 34 H 3.182748 2.295025 6.430911 3.338767 2.055169 35 H 4.383059 4.983764 6.920707 2.503428 5.177216 36 H 4.821974 3.978220 5.432547 3.082300 5.112512 37 H 3.909363 4.680381 7.044873 3.826658 5.900493 38 H 5.133785 4.527409 6.309841 0.971590 2.521691 39 H 6.389519 4.478477 4.487105 2.327578 3.897562 40 H 6.933896 2.574146 2.602537 5.817143 4.981779 41 H 8.296696 5.180788 2.588290 4.749392 5.414548 42 H 5.646924 2.978762 5.845152 4.862373 2.124133 43 H 2.443596 6.793185 11.058125 6.062243 6.581117 44 H 7.928761 5.984982 6.573585 4.656917 3.121043 45 H 4.426282 8.665331 12.604269 6.936588 7.929375 46 H 4.887385 7.431131 10.068692 3.949922 6.183479 47 H 6.765481 10.820596 14.446830 8.406797 9.665313 48 H 7.096324 9.881626 12.314754 6.193394 8.313459 6 7 8 9 10 6 N 0.000000 7 N 5.195015 0.000000 8 N 7.018089 2.251947 0.000000 9 N 7.587454 10.892826 12.978265 0.000000 10 C 3.201718 2.956239 4.401325 10.330035 0.000000 11 C 2.478584 4.453262 5.824275 10.005277 1.553703 12 C 3.566750 2.419630 3.593833 10.407234 1.543436 13 C 4.633325 3.284001 4.146947 11.748487 1.526390 14 C 2.979865 5.376049 6.881335 10.007344 2.538721 15 C 1.294515 4.923082 6.452618 8.843351 2.525519 16 C 5.501958 4.074052 4.241487 12.865140 2.558285 17 C 5.432581 3.606522 4.522685 12.103222 2.540016 18 C 1.375469 6.055658 7.805573 6.845280 4.386277 19 C 6.824032 4.961776 4.702973 14.149086 3.846347 20 C 6.767485 4.573766 4.959364 13.448184 3.829147 21 C 6.072387 2.197268 1.320271 12.451548 3.520089 22 C 2.308807 6.449263 7.896609 7.754569 4.738725 23 C 7.343761 5.146077 5.023705 14.388264 4.310673 24 C 2.447192 6.821694 8.732721 5.378979 5.498696 25 C 6.500336 1.320424 1.351861 12.040430 4.057644 26 C 3.733088 7.961541 9.779866 4.820118 6.771608 27 C 2.817655 6.710073 8.804686 4.821593 5.576566 28 C 4.863260 8.853745 10.760753 3.501610 7.872559 29 C 4.198953 7.743093 9.879545 3.502703 6.867373 30 C 5.053794 8.759758 10.810589 2.586403 7.918510 31 C 6.446534 9.909889 11.985966 1.159346 9.237298 32 H 3.318469 4.919023 5.906093 10.903081 2.133281 33 H 3.002747 2.713704 4.197056 9.435345 2.149532 34 H 3.964427 3.294983 3.911357 11.009291 2.193962 35 H 2.723063 5.313462 7.082237 9.197593 2.807668 36 H 4.011514 5.450444 6.766838 10.951536 2.749296 37 H 3.221727 6.383485 7.831523 10.053606 3.485251 38 H 3.781983 2.024128 4.125271 9.690047 1.926926 39 H 5.189268 3.557003 4.898050 11.383587 2.705871 40 H 7.565885 5.763491 5.182573 15.000241 4.704874 41 H 7.498179 5.183110 5.600920 13.838205 4.699006 42 H 6.375135 3.221530 2.147716 13.011088 3.913933 43 H 3.347980 7.278392 8.620453 7.726033 5.746744 44 H 7.231641 2.096507 2.143624 12.286138 4.891619 45 H 4.093626 8.313337 9.966701 5.620306 7.049294 46 H 2.434548 6.011608 8.165290 5.639197 4.812343 47 H 5.827068 9.776222 11.615215 3.481901 8.842575 48 H 4.825738 7.929961 10.131567 3.483990 7.206138 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057470 0.000000 15 C 1.499933 2.872473 3.846685 2.481309 0.000000 16 C 3.167767 3.064628 1.389799 3.847734 4.481988 17 C 3.535402 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389902 5.858007 4.258091 2.213695 19 C 4.437492 4.369108 2.443041 4.858849 5.813935 20 C 4.709459 4.805666 2.431491 4.633047 6.124048 21 C 4.792724 2.523679 3.431063 5.994740 5.372743 22 C 3.902273 4.468627 6.135049 4.768920 2.429588 23 C 5.049088 5.067987 2.784303 5.161340 6.495272 24 C 4.917638 5.528269 6.988318 5.287380 3.573091 25 C 5.581918 3.463106 3.999901 6.490959 6.154754 26 C 6.146768 6.635941 8.274189 6.575653 4.716038 27 C 5.187957 5.823400 7.003784 5.292709 4.105374 28 C 7.332082 7.776332 9.373386 7.633556 5.959288 29 C 6.545842 7.093197 8.268640 6.555653 5.487093 30 C 7.507946 7.980713 9.375627 7.629163 6.285986 31 C 8.879504 9.308832 10.672504 8.926972 7.694593 32 H 1.090641 2.805695 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621310 34 H 2.715232 1.085616 2.893409 4.194199 3.008211 35 H 2.151777 4.155422 3.522548 1.086930 2.716079 36 H 2.163931 4.222452 2.682633 1.088727 3.431713 37 H 2.158014 4.687441 3.996383 1.088487 2.727808 38 H 3.216873 2.425012 2.681656 3.752026 3.734427 39 H 3.712558 3.898037 2.124243 3.552338 4.882934 40 H 5.155585 5.039704 3.415712 5.651999 6.463821 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942919 2.859631 3.754535 6.230465 5.511269 43 H 4.934082 5.325258 7.128368 5.814112 3.485650 44 H 6.436581 4.442722 4.782300 7.211626 7.009789 45 H 6.334673 6.778925 8.536810 6.902019 4.844267 46 H 4.531229 5.255998 6.165875 4.509358 3.695564 47 H 8.270654 8.661536 10.351791 8.615381 6.853899 48 H 7.004953 7.550284 8.521453 6.865187 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742097 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406283 4.185144 6.825062 4.135109 4.807186 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881456 7.711499 1.466544 9.225496 9.080078 25 C 4.523837 4.143238 7.337619 5.119462 4.774760 26 C 9.087281 9.062018 2.503305 10.448243 10.429216 27 C 8.077971 7.488729 2.473292 9.367038 8.854522 28 C 10.277131 10.048686 3.768772 11.628327 11.426178 29 C 9.392883 8.650032 3.749521 10.663354 10.002903 30 C 10.419159 9.869246 4.258906 11.731100 11.237896 31 C 11.761233 11.082797 5.685943 13.057170 12.439392 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117272 4.454047 3.617666 5.440106 5.704795 34 H 2.947999 4.202089 4.637299 4.235031 5.204271 35 H 4.566868 3.786205 4.039151 5.583874 4.947034 36 H 3.394646 2.931281 5.316835 4.169755 3.784818 37 H 4.568014 4.564957 4.303040 5.521094 5.514579 38 H 3.952278 2.851360 4.887844 4.999295 4.159773 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828324 2.159554 8.836951 3.390855 1.079583 42 H 3.345627 4.694944 7.053582 4.010602 5.209750 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392096 4.657556 8.076695 5.859183 5.171176 45 H 9.207931 9.452228 2.733506 10.575147 10.796891 46 H 7.318909 6.535584 2.657480 8.560186 7.886808 47 H 11.204516 11.073746 4.641904 12.566117 12.451271 48 H 9.732015 8.733648 4.614225 10.944476 10.048926 21 22 23 24 25 21 C 0.000000 22 C 6.787793 0.000000 23 C 4.762287 8.797955 0.000000 24 C 7.878577 2.532867 9.734269 0.000000 25 C 2.085930 7.652775 5.207258 8.105089 0.000000 26 C 8.906087 3.021468 11.032092 1.398743 9.206090 27 C 8.104337 3.763965 9.682210 1.398494 7.991847 28 C 9.983161 4.400944 12.126402 2.417226 10.079476 29 C 9.272569 4.943519 10.907266 2.417658 8.979532 30 C 10.153701 5.204283 12.074599 2.792577 9.980206 31 C 11.406173 6.607973 13.338687 4.219634 11.089569 32 H 4.768564 4.223063 4.824137 5.677383 5.909251 33 H 3.240425 3.776889 6.089425 4.642009 3.879256 34 H 2.643293 4.396715 5.189318 5.919737 4.126105 35 H 6.313278 4.840974 5.711868 4.818386 6.491314 36 H 5.974587 5.788527 4.304074 6.340359 6.423945 37 H 6.864759 4.694046 5.912772 5.331811 7.509853 38 H 3.744693 5.587404 5.047736 5.585444 3.223562 39 H 4.672165 7.181954 3.363874 7.314760 4.223441 40 H 4.584967 8.497378 2.156069 9.953540 5.815343 41 H 5.639985 9.352902 2.136454 9.738867 5.285541 42 H 1.077141 6.814459 4.892866 8.220888 3.142381 43 H 7.503679 1.076251 9.764926 2.938962 8.436308 44 H 3.126613 8.501057 5.733575 8.715800 1.076988 45 H 9.008685 2.724181 11.278834 2.156086 9.527932 46 H 7.515170 4.023429 8.777850 2.138730 7.299140 47 H 10.822164 5.060446 13.114498 3.397066 10.976580 48 H 9.635584 5.881499 11.055400 3.397676 9.127118 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799900 6.114938 8.060053 7.489071 8.365823 33 H 5.695729 4.976448 6.799539 6.207570 7.024763 34 H 6.917465 6.425229 8.151053 7.736688 8.517251 35 H 6.166098 4.570997 7.090863 5.751051 6.917366 36 H 7.647255 6.265189 8.686714 7.492950 8.623368 37 H 6.512457 5.468192 7.586716 6.707507 7.675709 38 H 6.887038 5.273151 7.747537 6.349432 7.517172 39 H 8.693802 6.913994 9.572503 7.983081 9.260638 40 H 11.119435 10.200972 12.348086 11.524654 12.538531 41 H 11.113133 9.380803 12.035425 10.449402 11.737677 42 H 9.183018 8.602473 10.339701 9.826327 10.637055 43 H 2.913328 4.307047 4.246303 5.305725 5.284608 44 H 9.819669 8.462094 10.591199 9.341004 10.375127 45 H 1.080782 3.393614 2.125947 3.862858 3.379237 46 H 3.382498 1.079709 3.861631 2.142077 3.388079 47 H 2.140759 3.862276 1.080269 3.398596 2.151206 48 H 3.862513 2.141849 3.398751 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341716 3.322684 0.000000 34 H 9.886191 2.565258 1.773228 0.000000 35 H 8.152851 3.051508 4.234166 4.681993 0.000000 36 H 9.892027 2.505135 4.715655 4.516776 1.771068 37 H 8.973445 2.479930 4.891425 4.823021 1.768440 38 H 8.687964 4.021713 2.538018 3.479884 3.448038 39 H 10.405949 4.269858 4.487345 4.652023 3.446317 40 H 13.891114 4.515129 6.118417 4.702042 6.468370 41 H 12.874667 5.757678 6.553063 6.206236 5.492547 42 H 11.935942 4.685957 3.633579 2.541755 6.704932 43 H 6.618129 5.157119 4.593352 5.157137 5.899031 44 H 11.396461 6.843623 4.765996 5.174037 7.100771 45 H 4.570972 6.836604 5.865884 6.895614 6.650201 46 H 4.586522 5.539878 4.524793 5.958655 3.686582 47 H 2.666466 8.938908 7.668201 8.969844 8.116801 48 H 2.667199 8.010821 6.718707 8.293241 5.949883 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929488 4.789100 0.000000 39 H 3.046417 4.599161 2.390665 0.000000 40 H 4.994804 6.192369 5.970182 4.938495 0.000000 41 H 4.430768 6.196510 4.715924 2.495081 4.285203 42 H 6.209626 6.989630 4.556357 5.338308 4.225008 43 H 6.830799 5.667516 6.562430 8.233634 9.334849 44 H 7.100690 8.264435 3.741257 4.581380 6.583585 45 H 7.981668 6.759144 7.385369 9.195628 11.159111 46 H 5.409191 4.819069 4.404614 5.906493 9.444244 47 H 9.681132 8.514724 8.760343 10.623427 13.249254 48 H 7.714069 7.088358 6.465633 7.962712 11.861739 41 42 43 44 45 41 H 0.000000 42 H 6.128573 0.000000 43 H 10.391720 7.461017 0.000000 44 H 5.482559 4.154860 9.288147 0.000000 45 H 11.553783 9.165649 2.252295 10.219024 0.000000 46 H 8.366569 8.073517 4.772860 7.741928 4.281010 47 H 13.082167 11.133713 4.696177 11.496067 2.449883 48 H 10.389557 10.275561 6.323404 9.379014 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896741 0.0622124 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2958519344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2560278608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2791 2603. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000476 -0.000003200 -0.000001982 2 9 0.000000306 -0.000003684 -0.000001055 3 9 0.000000673 -0.000000232 -0.000000694 4 8 -0.000000151 0.000001222 0.000000742 5 7 -0.000000476 -0.000002013 0.000002860 6 7 0.000000217 0.000000339 -0.000001375 7 7 -0.000001154 -0.000000563 0.000003532 8 7 -0.000001188 -0.000003023 0.000005006 9 7 -0.000000232 0.000005411 0.000000829 10 6 0.000000507 0.000000026 -0.000000494 11 6 0.000000465 -0.000000661 -0.000001752 12 6 -0.000000201 -0.000001673 0.000001469 13 6 -0.000000019 -0.000000286 -0.000000159 14 6 0.000000806 0.000000799 -0.000003557 15 6 0.000000569 -0.000001187 -0.000001927 16 6 -0.000000164 -0.000002154 -0.000000520 17 6 -0.000000234 0.000001316 -0.000000292 18 6 0.000000050 -0.000000612 -0.000001339 19 6 0.000000872 -0.000001943 -0.000000668 20 6 0.000000088 0.000001354 -0.000000101 21 6 -0.000001190 -0.000002747 0.000004203 22 6 0.000000654 -0.000002662 -0.000001568 23 6 -0.000000477 -0.000000333 -0.000001351 24 6 0.000000455 0.000000724 -0.000000622 25 6 -0.000001100 -0.000000148 0.000005756 26 6 0.000000209 0.000000002 -0.000000697 27 6 0.000000086 0.000002701 -0.000000882 28 6 0.000000052 0.000001153 -0.000000042 29 6 -0.000000424 0.000003758 0.000000060 30 6 0.000000026 0.000003188 -0.000000193 31 6 -0.000000525 0.000004459 0.000000613 32 1 0.000000655 -0.000001955 -0.000002607 33 1 -0.000000375 -0.000001667 0.000001883 34 1 -0.000000112 -0.000003539 0.000000587 35 1 0.000000640 0.000002310 -0.000002732 36 1 0.000000891 0.000001375 -0.000003383 37 1 0.000001094 0.000000789 -0.000004676 38 1 -0.000000706 0.000001416 0.000001995 39 1 -0.000000117 0.000002683 0.000000417 40 1 0.000000325 -0.000003345 -0.000001364 41 1 -0.000000078 0.000002691 -0.000000047 42 1 -0.000000541 -0.000004585 0.000002969 43 1 0.000000578 -0.000003490 -0.000001615 44 1 -0.000001491 0.000000282 0.000006323 45 1 0.000000340 -0.000001424 -0.000001264 46 1 0.000000067 0.000003099 -0.000000280 47 1 0.000000121 0.000000727 -0.000000389 48 1 -0.000000265 0.000005302 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000115 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= -4.91D-11 DEPred=-3.19D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00280 0.00304 0.00376 0.00625 Eigenvalues --- 0.00795 0.01017 0.01399 0.01574 0.01607 Eigenvalues --- 0.01854 0.01884 0.01971 0.02122 0.02139 Eigenvalues --- 0.02181 0.02189 0.02208 0.02226 0.02240 Eigenvalues --- 0.02243 0.02250 0.02257 0.02287 0.02311 Eigenvalues --- 0.02316 0.02329 0.02355 0.02359 0.02514 Eigenvalues --- 0.02551 0.02587 0.03189 0.03897 0.04145 Eigenvalues --- 0.04886 0.05016 0.05252 0.05635 0.05683 Eigenvalues --- 0.05779 0.06038 0.06259 0.06530 0.06813 Eigenvalues --- 0.07893 0.08460 0.08507 0.09334 0.12549 Eigenvalues --- 0.14918 0.15360 0.15667 0.15997 0.16000 Eigenvalues --- 0.16002 0.16007 0.16016 0.16020 0.16048 Eigenvalues --- 0.16089 0.16095 0.16220 0.16878 0.17175 Eigenvalues --- 0.18536 0.20025 0.21185 0.21992 0.22334 Eigenvalues --- 0.22773 0.23043 0.23368 0.24141 0.24231 Eigenvalues --- 0.24574 0.24759 0.24962 0.24988 0.25069 Eigenvalues --- 0.25470 0.25851 0.25931 0.27342 0.27625 Eigenvalues --- 0.29307 0.29498 0.29811 0.31669 0.32836 Eigenvalues --- 0.33027 0.33129 0.33926 0.34949 0.34977 Eigenvalues --- 0.35059 0.35144 0.35425 0.35690 0.35891 Eigenvalues --- 0.35945 0.35993 0.36017 0.36062 0.36066 Eigenvalues --- 0.36159 0.36419 0.36512 0.36564 0.36776 Eigenvalues --- 0.37204 0.41914 0.42978 0.43491 0.43817 Eigenvalues --- 0.43945 0.45005 0.45767 0.46484 0.46920 Eigenvalues --- 0.47207 0.47588 0.48004 0.48255 0.48497 Eigenvalues --- 0.49334 0.49368 0.50100 0.50370 0.53262 Eigenvalues --- 0.53891 0.54258 0.56874 0.56952 0.61914 Eigenvalues --- 0.65716 0.66692 1.29243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.57429771D-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= 2.26071444D-03 Quartic linear search produced a step of -0.19687. Iteration 1 RMS(Cart)= 0.00000759 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86563 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 -0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 -0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 -0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 -0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 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0.00000 0.01506 D10 -1.01364 -0.00000 0.00000 0.00000 0.00001 -1.01363 D11 1.06094 0.00000 0.00000 0.00001 0.00001 1.06095 D12 3.12924 0.00000 0.00000 0.00001 0.00001 3.12926 D13 1.96710 -0.00000 0.00000 0.00001 0.00001 1.96712 D14 -2.24151 0.00000 0.00001 0.00001 0.00002 -2.24149 D15 -0.17320 0.00000 0.00001 0.00001 0.00002 -0.17318 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 -0.00000 -0.00000 -0.00000 3.12559 D18 -3.01522 -0.00000 -0.00000 -0.00000 -0.00001 -3.01523 D19 0.13188 -0.00000 -0.00000 -0.00001 -0.00001 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.13003 -0.00000 -0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13793 -0.00000 -0.00000 0.00000 0.00000 -3.13793 D24 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 -0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 -0.00000 -0.00000 -0.00000 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1.84895 D64 -1.28493 -0.00000 -0.00000 -0.00000 -0.00001 -1.28493 D65 -2.27318 -0.00000 -0.00000 -0.00001 -0.00001 -2.27319 D66 0.87612 0.00000 -0.00000 -0.00000 -0.00001 0.87611 D67 -0.18245 -0.00000 -0.00000 -0.00000 -0.00001 -0.18246 D68 2.96685 0.00000 -0.00000 -0.00000 -0.00001 2.96684 D69 0.00612 -0.00000 -0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 -0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 -0.00000 -0.00000 0.00000 -0.00000 0.00380 D86 -3.13776 -0.00000 -0.00000 0.00000 0.00000 -3.13776 D87 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D89 -3.05215 -0.00000 -0.00001 0.00002 0.00001 -3.05214 D90 0.08935 -0.00000 -0.00001 0.00002 0.00001 0.08935 D91 0.09319 -0.00000 -0.00001 0.00002 0.00001 0.09320 D92 -3.04850 -0.00000 -0.00001 0.00002 0.00001 -3.04850 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 D101 -3.13870 0.00000 -0.00000 0.00000 0.00000 -3.13870 D102 0.00985 -0.00000 -0.00000 0.00000 0.00000 0.00985 D103 0.00299 0.00000 -0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.344476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575602 2.602859 2 9 0 -3.555523 -0.939178 1.736272 3 9 0 -6.925956 -0.954086 -1.501474 4 8 0 -0.782198 0.310112 -1.217514 5 7 0 -2.177649 1.986197 0.806213 6 7 0 1.561670 -1.046298 0.238720 7 7 0 -1.968552 2.726219 -0.303413 8 7 0 -3.789712 3.459427 0.799786 9 7 0 8.652785 0.785437 -1.743777 10 6 0 -1.501962 -0.187031 -0.117407 11 6 0 -0.865048 -1.549584 0.272186 12 6 0 -1.371987 0.812381 1.051557 13 6 0 -2.968242 -0.396573 -0.486170 14 6 0 -0.773333 -2.476938 -0.936271 15 6 0 0.490028 -1.368831 0.889355 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408105 -0.224629 -1.795767 18 6 0 2.653993 -0.937609 1.067533 19 6 0 -5.261122 -0.958801 0.142359 20 6 0 -4.735910 -0.409062 -2.155705 21 6 0 -3.272555 2.426773 1.439543 22 6 0 2.394061 -1.187726 2.387607 23 6 0 -5.639506 -0.773205 -1.175256 24 6 0 3.949904 -0.572971 0.485806 25 6 0 -2.960280 3.596856 -0.258837 26 6 0 5.119918 -0.548051 1.251918 27 6 0 4.023243 -0.240583 -0.870633 28 6 0 6.329643 -0.198341 0.684487 29 6 0 5.228505 0.109844 -1.449139 30 6 0 6.390531 0.133392 -0.673018 31 6 0 7.638620 0.493320 -1.263965 32 1 0 -1.521605 -1.989184 1.023972 33 1 0 -0.327879 1.109789 1.131704 34 1 0 -1.694864 0.379533 1.993340 35 1 0 -0.095327 -2.053777 -1.672927 36 1 0 -1.753114 -2.610074 -1.391934 37 1 0 -0.396286 -3.451844 -0.632632 38 1 0 -1.016338 1.248793 -1.307204 39 1 0 -2.679263 0.054681 -2.541715 40 1 0 -5.972495 -1.239918 0.903188 41 1 0 -5.070485 -0.274812 -3.173319 42 1 0 -3.641619 1.975407 2.345244 43 1 0 3.068412 -1.165619 3.226104 44 1 0 -3.080682 4.355171 -1.014062 45 1 0 5.090480 -0.809800 2.300112 46 1 0 3.118744 -0.260673 -1.459910 47 1 0 7.229079 -0.182883 1.282615 48 1 0 5.277226 0.366303 -2.497512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524681 4.239918 6.278901 0.000000 5 N 4.943240 3.364723 6.042939 2.975234 0.000000 6 N 2.557740 5.332898 8.664674 3.074765 4.847740 7 N 5.856306 4.484855 6.289344 2.842638 1.350046 8 N 7.009581 4.503285 5.883105 4.799253 2.183849 9 N 9.330412 12.811238 15.677431 9.461596 11.191183 10 C 3.789588 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343115 2.384227 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153044 6.363435 2.801218 4.992788 15 C 1.744155 4.155521 7.802878 2.979312 4.287146 16 C 5.207237 1.352726 3.580032 3.719241 3.281146 17 C 6.196131 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918442 4.311108 5.653467 19 C 6.516568 2.334526 2.339633 4.849758 4.315266 20 C 7.348910 4.101441 2.349760 4.126651 4.588565 21 C 5.786600 3.390832 5.781620 4.212136 1.339416 22 C 1.711089 5.990289 10.101597 5.032796 5.785769 23 C 7.458880 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062498 5.106263 6.648226 25 C 6.974711 4.991029 6.162938 4.057806 2.083522 26 C 4.695921 8.697750 12.363216 6.455192 7.737929 27 C 4.961595 8.044979 10.990542 4.849315 6.798634 28 C 6.066682 9.968530 13.455872 7.379323 8.784136 29 C 6.276374 9.402470 12.201050 6.018498 7.966080 30 C 6.750102 10.289756 13.386478 7.195537 8.890147 31 C 8.173334 11.677427 14.638247 8.422939 10.142655 32 H 2.790243 2.397229 6.054447 3.295109 4.035030 33 H 3.243321 3.870588 7.397826 2.522838 2.072603 34 H 3.182736 2.295024 6.430909 3.338766 2.055169 35 H 4.383062 4.983766 6.920709 2.503431 5.177219 36 H 4.821978 3.978221 5.432549 3.082302 5.112513 37 H 3.909371 4.680382 7.044876 3.826660 5.900493 38 H 5.133780 4.527408 6.309834 0.971590 2.521694 39 H 6.389515 4.478477 4.487105 2.327576 3.897563 40 H 6.933898 2.574146 2.602535 5.817144 4.981775 41 H 8.296695 5.180788 2.588291 4.749391 5.414549 42 H 5.646905 2.978769 5.845173 4.862380 2.124133 43 H 2.443597 6.793187 11.058126 6.062237 6.581107 44 H 7.928749 5.984976 6.573576 4.656922 3.121043 45 H 4.426281 8.665335 12.604270 6.936587 7.929378 46 H 4.887386 7.431136 10.068692 3.949924 6.183487 47 H 6.765481 10.820602 14.446831 8.406797 9.665319 48 H 7.096324 9.881632 12.314754 6.193397 8.313472 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587454 10.892846 12.978277 0.000000 10 C 3.201720 2.956236 4.401329 10.330038 0.000000 11 C 2.478583 4.453260 5.824278 10.005277 1.553703 12 C 3.566754 2.419630 3.593833 10.407242 1.543436 13 C 4.633326 3.283993 4.146954 11.748489 1.526391 14 C 2.979861 5.376049 6.881342 10.007340 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501961 4.074042 4.241490 12.865143 2.558287 17 C 5.432581 3.606514 4.522697 12.103223 2.540017 18 C 1.375468 6.055663 7.805572 6.845280 4.386276 19 C 6.824034 4.961764 4.702977 14.149088 3.846347 20 C 6.767485 4.573756 4.959378 13.448184 3.829148 21 C 6.072391 2.197268 1.320270 12.451557 3.520095 22 C 2.308807 6.449259 7.896598 7.754568 4.738722 23 C 7.343763 5.146065 5.023715 14.388266 4.310674 24 C 2.447193 6.821704 8.732724 5.378978 5.498696 25 C 6.500344 1.320424 1.351861 12.040449 4.057646 26 C 3.733088 7.961551 9.779867 4.820117 6.771609 27 C 2.817656 6.710086 8.804694 4.821593 5.576568 28 C 4.863261 8.853758 10.760758 3.501610 7.872560 29 C 4.198954 7.743109 9.879556 3.502703 6.867375 30 C 5.053794 8.759773 10.810597 2.586403 7.918512 31 C 6.446535 9.909907 11.985977 1.159346 9.237300 32 H 3.318469 4.919018 5.906093 10.903081 2.133281 33 H 3.002753 2.713709 4.197053 9.435355 2.149533 34 H 3.964429 3.294983 3.911356 11.009298 2.193960 35 H 2.723059 5.313465 7.082246 9.197588 2.807669 36 H 4.011511 5.450442 6.766847 10.951531 2.749297 37 H 3.221723 6.383484 7.831528 10.053600 3.485252 38 H 3.781990 2.024129 4.125278 9.690058 1.926925 39 H 5.189267 3.556997 4.898064 11.383586 2.705870 40 H 7.565888 5.763479 5.182575 15.000244 4.704875 41 H 7.498178 5.183101 5.600936 13.838203 4.699006 42 H 6.375136 3.221530 2.147717 13.011092 3.913940 43 H 3.347980 7.278386 8.620437 7.726031 5.746740 44 H 7.231650 2.096506 2.143625 12.286161 4.891620 45 H 4.093625 8.313345 9.966699 5.620305 7.049293 46 H 2.434549 6.011621 8.165301 5.639197 4.812345 47 H 5.827068 9.776235 11.615218 3.481900 8.842576 48 H 4.825740 7.929980 10.131582 3.483990 7.206141 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389902 5.858007 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858851 5.813937 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792727 2.523679 3.431073 5.994747 5.372742 22 C 3.902273 4.468621 6.135048 4.768922 2.429588 23 C 5.049090 5.067988 2.784303 5.161343 6.495274 24 C 4.917638 5.528273 6.988319 5.287377 3.573092 25 C 5.581919 3.463106 3.999902 6.490965 6.154755 26 C 6.146768 6.635944 8.274190 6.575651 4.716037 27 C 5.187958 5.823406 7.003785 5.292706 4.105375 28 C 7.332081 7.776336 9.373388 7.633552 5.959288 29 C 6.545842 7.093204 8.268642 6.555649 5.487094 30 C 7.507945 7.980719 9.375629 7.629159 6.285986 31 C 8.879503 9.308839 10.672506 8.926968 7.694593 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621309 34 H 2.715227 1.085616 2.893407 4.194195 3.008208 35 H 2.151777 4.155423 3.522550 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088726 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752027 3.734429 39 H 3.712557 3.898036 2.124242 3.552339 4.882933 40 H 5.155587 5.039704 3.415712 5.652002 6.463824 41 H 5.584107 5.719305 3.413945 5.321584 6.972912 42 H 4.942923 2.859630 3.754548 6.230473 5.511266 43 H 4.934082 5.325250 7.128366 5.814115 3.485650 44 H 6.436583 4.442722 4.782298 7.211631 7.009790 45 H 6.334672 6.778926 8.536810 6.902016 4.844265 46 H 4.531230 5.256004 6.165877 4.509355 3.695565 47 H 8.270654 8.661540 10.351793 8.615377 6.853899 48 H 7.004953 7.550292 8.521456 6.865184 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742096 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406290 4.185157 6.825059 4.135117 4.807201 22 C 6.627505 7.217569 1.368473 7.980938 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711499 1.466544 9.225498 9.080077 25 C 4.523833 4.143242 7.337621 5.119457 4.774762 26 C 9.087284 9.062017 2.503305 10.448245 10.429216 27 C 8.077974 7.488729 2.473292 9.367039 8.854522 28 C 10.277134 10.048685 3.768772 11.628329 11.426178 29 C 9.392886 8.650032 3.749521 10.663356 10.002903 30 C 10.419162 9.869246 4.258906 11.731102 11.237896 31 C 11.761237 11.082797 5.685943 13.057172 12.439392 32 H 2.761580 3.824064 4.306196 3.977804 4.789456 33 H 4.117273 4.454048 3.617667 5.440106 5.704796 34 H 2.947996 4.202087 4.637299 4.235029 5.204269 35 H 4.566870 3.786207 4.039148 5.583876 4.947036 36 H 3.394648 2.931283 5.316833 4.169757 3.784821 37 H 4.568016 4.564959 4.303038 5.521097 5.514581 38 H 3.952275 2.851354 4.887847 4.999290 4.159766 39 H 3.342426 1.079659 6.515745 3.859714 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836950 3.390855 1.079584 42 H 3.345641 4.694961 7.053577 4.010620 5.209771 43 H 7.539528 8.249238 2.209788 8.884447 9.510189 44 H 5.392090 4.657557 8.076698 5.859174 5.171174 45 H 9.207933 9.452227 2.733506 10.575149 10.796890 46 H 7.318912 6.535584 2.657480 8.560187 7.886807 47 H 11.204519 11.073746 4.641905 12.566119 12.451271 48 H 9.732019 8.733649 4.614225 10.944478 10.048926 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762299 8.797956 0.000000 24 C 7.878578 2.532867 9.734270 0.000000 25 C 2.085930 7.652768 5.207256 8.105096 0.000000 26 C 8.906087 3.021467 11.032093 1.398743 9.206097 27 C 8.104343 3.763966 9.682211 1.398495 7.991860 28 C 9.983163 4.400943 12.126403 2.417225 10.079486 29 C 9.272577 4.943519 10.907267 2.417658 8.979548 30 C 10.153706 5.204282 12.074600 2.792577 9.980220 31 C 11.406180 6.607972 13.338688 4.219633 11.089585 32 H 4.768564 4.223065 4.824139 5.677384 5.909249 33 H 3.240421 3.776880 6.089426 4.642014 3.879257 34 H 2.643292 4.396710 5.189317 5.919740 4.126105 35 H 6.313286 4.840975 5.711870 4.818383 6.491322 36 H 5.974596 5.788529 4.304077 6.340356 6.423950 37 H 6.864763 4.694050 5.912775 5.331808 7.509857 38 H 3.744700 5.587403 5.047730 5.585451 3.223567 39 H 4.672177 7.181950 3.363874 7.314758 4.223448 40 H 4.584973 8.497382 2.156069 9.953544 5.815336 41 H 5.640001 9.352901 2.136454 9.738866 5.285545 42 H 1.077141 6.814444 4.892887 8.220886 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436297 44 H 3.126614 8.501051 5.733568 8.715809 1.076988 45 H 9.008682 2.724180 11.278835 2.156086 9.527936 46 H 7.515178 4.023428 8.777851 2.138731 7.299153 47 H 10.822165 5.060446 13.114499 3.397066 10.976590 48 H 9.635596 5.881499 11.055401 3.397676 9.127138 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782025 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799900 6.114938 8.060053 7.489071 8.365823 33 H 5.695733 4.976457 6.799545 6.207580 7.024771 34 H 6.917468 6.425234 8.151058 7.736694 8.517257 35 H 6.166094 4.570993 7.090859 5.751046 6.917362 36 H 7.647252 6.265186 8.686711 7.492946 8.623364 37 H 6.512453 5.468188 7.586712 6.707502 7.675704 38 H 6.887044 5.273159 7.747545 6.349442 7.517181 39 H 8.693800 6.913992 9.572501 7.983080 9.260637 40 H 11.119439 10.200976 12.348090 11.524657 12.538534 41 H 11.113131 9.380801 12.035424 10.449400 11.737676 42 H 9.183013 8.602476 10.339698 9.826331 10.637056 43 H 2.913327 4.307046 4.246301 5.305724 5.284606 44 H 9.819678 8.462108 10.591211 9.341022 10.375144 45 H 1.080782 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341725 3.322683 0.000000 34 H 9.886198 2.565252 1.773228 0.000000 35 H 8.152846 3.051509 4.234169 4.681990 0.000000 36 H 9.892022 2.505135 4.715657 4.516772 1.771068 37 H 8.973439 2.479930 4.891426 4.823016 1.768440 38 H 8.687974 4.021712 2.538025 3.479885 3.448040 39 H 10.405948 4.269858 4.487345 4.652021 3.446318 40 H 13.891117 4.515132 6.118418 4.702041 6.468372 41 H 12.874665 5.757679 6.553064 6.206234 5.492548 42 H 11.935944 4.685958 3.633572 2.541752 6.704940 43 H 6.618126 5.157121 4.593341 5.157131 5.899032 44 H 11.396481 6.843621 4.765998 5.174036 7.100779 45 H 4.570972 6.836603 5.865886 6.895616 6.650197 46 H 4.586522 5.539879 4.524803 5.958659 3.686577 47 H 2.666466 8.938908 7.668206 8.969849 8.116797 48 H 2.667199 8.010822 6.718719 8.293248 5.949879 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929488 4.789102 0.000000 39 H 3.046419 4.599163 2.390657 0.000000 40 H 4.994806 6.192372 5.970177 4.938495 0.000000 41 H 4.430771 6.196512 4.715916 2.495081 4.285203 42 H 6.209637 6.989634 4.556364 5.338323 4.225024 43 H 6.830801 5.667521 6.562427 8.233629 9.334852 44 H 7.100694 8.264439 3.741261 4.581383 6.583574 45 H 7.981665 6.759140 7.385374 9.195625 11.159114 46 H 5.409187 4.819066 4.404623 5.906491 9.444246 47 H 9.681129 8.514720 8.760351 10.623425 13.249258 48 H 7.714066 7.088354 6.465645 7.962712 11.861743 41 42 43 44 45 41 H 0.000000 42 H 6.128595 0.000000 43 H 10.391718 7.460997 0.000000 44 H 5.482558 4.154860 9.288137 0.000000 45 H 11.553781 9.165641 2.252294 10.219029 0.000000 46 H 8.366567 8.073522 4.772860 7.741943 4.281010 47 H 13.082166 11.133709 4.696176 11.496079 2.449883 48 H 10.389556 10.275568 6.323402 9.379036 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2956566919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2558326222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000660 -0.000003335 -0.000002081 2 9 0.000000347 -0.000003648 -0.000001115 3 9 0.000000251 -0.000000288 -0.000000871 4 8 -0.000000190 0.000001348 0.000000710 5 7 -0.000000733 -0.000001822 0.000002967 6 7 0.000000375 0.000000356 -0.000001432 7 7 -0.000000989 -0.000000385 0.000004098 8 7 -0.000001284 -0.000002425 0.000005177 9 7 -0.000000379 0.000005440 0.000000898 10 6 0.000000104 -0.000000280 -0.000000131 11 6 0.000000476 -0.000000705 -0.000001998 12 6 -0.000000265 -0.000001809 0.000001350 13 6 0.000000019 -0.000000385 -0.000000227 14 6 0.000000772 0.000001035 -0.000003313 15 6 0.000000398 -0.000001101 -0.000001785 16 6 0.000000202 -0.000002032 -0.000000766 17 6 0.000000013 0.000001335 0.000000045 18 6 0.000000313 -0.000000541 -0.000001275 19 6 0.000000459 -0.000001995 -0.000000923 20 6 -0.000000016 0.000001388 -0.000000243 21 6 -0.000000755 -0.000003172 0.000003717 22 6 0.000000529 -0.000002640 -0.000001661 23 6 0.000000096 -0.000000334 -0.000000727 24 6 0.000000187 0.000000662 -0.000000826 25 6 -0.000001242 -0.000000647 0.000005320 26 6 0.000000100 0.000000084 -0.000000799 27 6 0.000000021 0.000002468 -0.000000301 28 6 0.000000122 0.000001187 -0.000000303 29 6 -0.000000279 0.000003869 -0.000000028 30 6 -0.000000172 0.000003114 0.000000136 31 6 -0.000000083 0.000004476 0.000000389 32 1 0.000000713 -0.000001973 -0.000002618 33 1 -0.000000390 -0.000001712 0.000001778 34 1 -0.000000096 -0.000003398 0.000000711 35 1 0.000000632 0.000002308 -0.000002743 36 1 0.000000820 0.000001364 -0.000003450 37 1 0.000001121 0.000000736 -0.000004676 38 1 -0.000000550 0.000001467 0.000001914 39 1 -0.000000164 0.000002635 0.000000316 40 1 0.000000404 -0.000003333 -0.000001370 41 1 -0.000000060 0.000002691 -0.000000051 42 1 -0.000000606 -0.000004573 0.000003048 43 1 0.000000495 -0.000003513 -0.000001639 44 1 -0.000001574 0.000000358 0.000006368 45 1 0.000000353 -0.000001453 -0.000001233 46 1 -0.000000014 0.000003139 -0.000000354 47 1 0.000000104 0.000000705 -0.000000432 48 1 -0.000000245 0.000005332 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000038 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= 8.28D-11 DEPred=-1.34D-11 R=-6.16D+00 Trust test=-6.16D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00292 0.00312 0.00331 0.00620 Eigenvalues --- 0.00797 0.01016 0.01401 0.01569 0.01610 Eigenvalues --- 0.01861 0.01886 0.01970 0.02122 0.02140 Eigenvalues --- 0.02181 0.02189 0.02209 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02316 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03199 0.03895 0.04156 Eigenvalues --- 0.04875 0.05020 0.05252 0.05635 0.05684 Eigenvalues --- 0.05780 0.06039 0.06310 0.06573 0.06816 Eigenvalues --- 0.07924 0.08507 0.08516 0.09333 0.12657 Eigenvalues --- 0.14952 0.15410 0.15691 0.15997 0.16001 Eigenvalues --- 0.16002 0.16008 0.16019 0.16021 0.16048 Eigenvalues --- 0.16093 0.16114 0.16221 0.16888 0.17184 Eigenvalues --- 0.18570 0.20045 0.21104 0.21997 0.22370 Eigenvalues --- 0.22791 0.23111 0.23389 0.24153 0.24280 Eigenvalues --- 0.24621 0.24777 0.24965 0.24994 0.25071 Eigenvalues --- 0.25458 0.25853 0.25936 0.27353 0.27647 Eigenvalues --- 0.29336 0.29568 0.29812 0.31666 0.32818 Eigenvalues --- 0.33027 0.33130 0.33917 0.34946 0.34979 Eigenvalues --- 0.35064 0.35145 0.35429 0.35711 0.35903 Eigenvalues --- 0.35946 0.35994 0.36019 0.36068 0.36072 Eigenvalues --- 0.36162 0.36416 0.36513 0.36566 0.36774 Eigenvalues --- 0.37247 0.41907 0.42980 0.43512 0.43830 Eigenvalues --- 0.43968 0.45087 0.45826 0.46461 0.47056 Eigenvalues --- 0.47209 0.47580 0.48077 0.48255 0.48492 Eigenvalues --- 0.49298 0.49478 0.50190 0.50501 0.53265 Eigenvalues --- 0.53887 0.54402 0.56891 0.57005 0.61935 Eigenvalues --- 0.65727 0.66713 1.29252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.07443733D-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= 1.96149634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12915 D3 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13655 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88132 D6 -0.80444 0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06095 D12 3.12926 0.00000 0.00000 0.00001 0.00001 3.12926 D13 1.96712 -0.00000 0.00000 0.00001 0.00001 1.96712 D14 -2.24149 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17318 0.00000 0.00000 0.00001 0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 -0.00000 0.00000 0.00000 0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12746 0.00000 0.00000 0.00001 0.00001 1.12747 D55 -0.97146 0.00000 0.00000 0.00001 0.00001 -0.97146 D56 -3.06656 0.00000 0.00000 0.00001 0.00001 -3.06655 D57 -1.03908 -0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13801 -0.00000 0.00000 0.00001 0.00001 -3.13800 D59 1.05009 -0.00000 0.00000 0.00001 0.00001 1.05009 D60 -3.11160 0.00000 0.00000 0.00001 0.00001 -3.11159 D61 1.07266 0.00000 0.00000 0.00001 0.00001 1.07267 D62 -1.02243 0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 D64 -1.28493 0.00000 0.00000 -0.00000 -0.00000 -1.28493 D65 -2.27319 0.00000 0.00000 0.00000 0.00000 -2.27319 D66 0.87611 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0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13776 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05214 -0.00000 0.00000 -0.00004 -0.00004 -3.05218 D90 0.08935 -0.00000 0.00000 -0.00004 -0.00004 0.08931 D91 0.09320 -0.00000 0.00000 -0.00005 -0.00005 0.09315 D92 -3.04850 -0.00000 0.00000 -0.00005 -0.00005 -3.04854 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D102 0.00985 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.055103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575610 2.602851 2 9 0 -3.555521 -0.939184 1.736269 3 9 0 -6.925958 -0.954090 -1.501472 4 8 0 -0.782202 0.310123 -1.217514 5 7 0 -2.177656 1.986198 0.806221 6 7 0 1.561671 -1.046289 0.238716 7 7 0 -1.968565 2.726222 -0.303405 8 7 0 -3.789721 3.459426 0.799805 9 7 0 8.652797 0.785419 -1.743772 10 6 0 -1.501964 -0.187025 -0.117409 11 6 0 -0.865046 -1.549577 0.272178 12 6 0 -1.371991 0.812383 1.051559 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773328 -2.476925 -0.936284 15 6 0 0.490029 -1.368826 0.889348 16 6 0 -3.929120 -0.765141 0.447860 17 6 0 -3.408109 -0.224622 -1.795766 18 6 0 2.653995 -0.937608 1.067529 19 6 0 -5.261121 -0.958806 0.142359 20 6 0 -4.735914 -0.409058 -2.155704 21 6 0 -3.272559 2.426772 1.439558 22 6 0 2.394063 -1.187736 2.387601 23 6 0 -5.639508 -0.773207 -1.175255 24 6 0 3.949907 -0.572972 0.485805 25 6 0 -2.960294 3.596858 -0.258822 26 6 0 5.119912 -0.548011 1.251928 27 6 0 4.023257 -0.240627 -0.870644 28 6 0 6.329640 -0.198307 0.684498 29 6 0 5.228521 0.109796 -1.449149 30 6 0 6.390539 0.133383 -0.673017 31 6 0 7.638629 0.493306 -1.263962 32 1 0 -1.521603 -1.989183 1.023961 33 1 0 -0.327883 1.109793 1.131708 34 1 0 -1.694866 0.379531 1.993340 35 1 0 -0.095317 -2.053764 -1.672934 36 1 0 -1.753108 -2.610055 -1.391953 37 1 0 -0.396287 -3.451835 -0.632647 38 1 0 -1.016347 1.248803 -1.307204 39 1 0 -2.679269 0.054693 -2.541715 40 1 0 -5.972493 -1.239928 0.903188 41 1 0 -5.070490 -0.274805 -3.173317 42 1 0 -3.641617 1.975403 2.345259 43 1 0 3.068415 -1.165642 3.226098 44 1 0 -3.080701 4.355173 -1.014046 45 1 0 5.090467 -0.809723 2.300131 46 1 0 3.118764 -0.260746 -1.459930 47 1 0 7.229069 -0.182818 1.282635 48 1 0 5.277250 0.366221 -2.497530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673653 0.000000 4 O 4.524684 4.239918 6.278902 0.000000 5 N 4.943245 3.364724 6.042939 2.975235 0.000000 6 N 2.557740 5.332897 8.664675 3.074768 4.847742 7 N 5.856312 4.484853 6.289340 2.842637 1.350046 8 N 7.009586 4.503286 5.883109 4.799255 2.183849 9 N 9.330413 12.811244 15.677442 9.461610 11.191204 10 C 3.789591 2.866873 5.650109 1.405505 2.456125 11 C 2.830834 3.123267 6.343113 2.384226 3.809180 12 C 3.546231 2.881774 6.362778 2.397668 1.444689 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153045 6.363436 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979314 4.287148 16 C 5.207235 1.352726 3.580032 3.719242 3.281146 17 C 6.196131 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245422 9.918444 4.311114 5.653474 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588565 21 C 5.786603 3.390835 5.781626 4.212138 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785778 23 C 7.458879 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617691 11.062502 5.106271 6.648236 25 C 6.974717 4.991028 6.162937 4.057807 2.083522 26 C 4.695920 8.697743 12.363216 6.455191 7.737918 27 C 4.961597 8.044989 10.990554 4.849338 6.798672 28 C 6.066682 9.968526 13.455874 7.379325 8.784131 29 C 6.276375 9.402481 12.201063 6.018519 7.966118 30 C 6.750103 10.289760 13.386486 7.195549 8.890164 31 C 8.173335 11.677432 14.638257 8.422951 10.142674 32 H 2.790243 2.397228 6.054443 3.295108 4.035030 33 H 3.243328 3.870588 7.397827 2.522840 2.072603 34 H 3.182740 2.295023 6.430908 3.338766 2.055168 35 H 4.383056 4.983770 6.920718 2.503434 5.177223 36 H 4.821978 3.978225 5.432549 3.082293 5.112509 37 H 3.909369 4.680377 7.044869 3.826660 5.900493 38 H 5.133787 4.527408 6.309832 0.971590 2.521697 39 H 6.389517 4.478477 4.487106 2.327577 3.897564 40 H 6.933895 2.574146 2.602534 5.817144 4.981775 41 H 8.296694 5.180788 2.588292 4.749392 5.414550 42 H 5.646906 2.978775 5.845183 4.862383 2.124133 43 H 2.443596 6.793187 11.058126 6.062246 6.581121 44 H 7.928755 5.984974 6.573573 4.656922 3.121043 45 H 4.426280 8.665322 12.604265 6.936579 7.929347 46 H 4.887388 7.431154 10.068709 3.949961 6.183548 47 H 6.765480 10.820593 14.446830 8.406795 9.665302 48 H 7.096326 9.881648 12.314773 6.193427 8.313526 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018097 2.251947 0.000000 9 N 7.587455 10.892874 12.978303 0.000000 10 C 3.201721 2.956234 4.401331 10.330047 0.000000 11 C 2.478583 4.453259 5.824279 10.005279 1.553703 12 C 3.566756 2.419630 3.593833 10.407256 1.543436 13 C 4.633328 3.283989 4.146957 11.748500 1.526391 14 C 2.979860 5.376046 6.881344 10.007335 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501961 4.074039 4.241493 12.865151 2.558287 17 C 5.432584 3.606509 4.522701 12.103237 2.540017 18 C 1.375469 6.055673 7.805578 6.845280 4.386279 19 C 6.824033 4.961760 4.702980 14.149096 3.846347 20 C 6.767487 4.573752 4.959383 13.448198 3.829148 21 C 6.072393 2.197268 1.320271 12.451576 3.520097 22 C 2.308807 6.449272 7.896606 7.754568 4.738726 23 C 7.343764 5.146061 5.023719 14.388277 4.310675 24 C 2.447193 6.821719 8.732735 5.378979 5.498702 25 C 6.500348 1.320424 1.351861 12.040479 4.057646 26 C 3.733090 7.961544 9.779853 4.820117 6.771606 27 C 2.817654 6.710133 8.804738 4.821593 5.576585 28 C 4.863262 8.853758 10.760751 3.501610 7.872560 29 C 4.198953 7.743156 9.879600 3.502704 6.867391 30 C 5.053795 8.759797 10.810617 2.586403 7.918520 31 C 6.446535 9.909933 11.986000 1.159346 9.237309 32 H 3.318469 4.919016 5.906093 10.903081 2.133281 33 H 3.002756 2.713711 4.197053 9.435371 2.149534 34 H 3.964429 3.294982 3.911355 11.009309 2.193959 35 H 2.723053 5.313467 7.082253 9.197580 2.807673 36 H 4.011509 5.450432 6.766845 10.951524 2.749293 37 H 3.221727 6.383482 7.831528 10.053598 3.485251 38 H 3.781995 2.024130 4.125281 9.690080 1.926924 39 H 5.189270 3.556993 4.898067 11.383602 2.705870 40 H 7.565887 5.763476 5.182578 15.000252 4.704876 41 H 7.498181 5.183097 5.600942 13.838218 4.699006 42 H 6.375136 3.221530 2.147717 13.011106 3.913943 43 H 3.347980 7.278404 8.620451 7.726032 5.746746 44 H 7.231654 2.096506 2.143625 12.286196 4.891618 45 H 4.093629 8.313317 9.966662 5.620305 7.049284 46 H 2.434546 6.011693 8.165369 5.639197 4.812372 47 H 5.827070 9.776222 11.615196 3.481900 8.842572 48 H 4.825738 7.930046 10.131648 3.483991 7.206164 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847737 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389907 5.858009 4.258087 2.213695 19 C 4.437493 4.369107 2.443040 4.858852 5.813935 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792728 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468629 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528280 6.988324 5.287375 3.573092 25 C 5.581919 3.463106 3.999900 6.490964 6.154757 26 C 6.146770 6.635934 8.274189 6.575657 4.716039 27 C 5.187957 5.823435 7.003800 5.292690 4.105375 28 C 7.332083 7.776332 9.373389 7.633557 5.959289 29 C 6.545842 7.093231 8.268657 6.555635 5.487094 30 C 7.507946 7.980731 9.375637 7.629155 6.285987 31 C 8.879504 9.308852 10.672516 8.926964 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715227 1.085615 2.893405 4.194195 3.008208 35 H 2.151777 4.155425 3.522557 1.086930 2.716074 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727811 38 H 3.216873 2.425017 2.681650 3.752025 3.734433 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039705 3.415712 5.652003 6.463823 41 H 5.584105 5.719305 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754554 6.230477 5.511266 43 H 4.934082 5.325261 7.128370 5.814110 3.485650 44 H 6.436581 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778902 8.536802 6.902032 4.844268 46 H 4.531228 5.256050 6.165900 4.509328 3.695565 47 H 8.270656 8.661527 10.351790 8.615387 6.853900 48 H 7.004953 7.550331 8.521477 6.865163 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748865 1.388033 8.079563 2.420570 0.000000 21 C 3.406295 4.185162 6.825064 4.135122 4.807207 22 C 6.627505 7.217572 1.368473 7.980938 8.490261 23 C 2.357964 2.380152 8.592979 1.383376 1.382161 24 C 7.881462 7.711505 1.466544 9.225501 9.080084 25 C 4.523832 4.143241 7.337631 5.119455 4.774761 26 C 9.087280 9.062018 2.503306 10.448242 10.429217 27 C 8.077987 7.488745 2.473293 9.367050 8.854536 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392899 8.650050 3.749521 10.663367 10.002919 30 C 10.419168 9.869257 4.258906 11.731108 11.237906 31 C 11.761244 11.082809 5.685943 13.057179 12.439404 32 H 2.761577 3.824061 4.306196 3.977800 4.789453 33 H 4.117273 4.454050 3.617674 5.440106 5.704798 34 H 2.947995 4.202086 4.637302 4.235027 5.204268 35 H 4.566876 3.786217 4.039140 5.583883 4.947046 36 H 3.394650 2.931277 5.316830 4.169759 3.784816 37 H 4.568011 4.564955 4.303040 5.521090 5.514576 38 H 3.952274 2.851351 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694968 7.053578 4.010629 5.209780 43 H 7.539529 8.249242 2.209788 8.884447 9.510192 44 H 5.392087 4.657554 8.076709 5.859171 5.171171 45 H 9.207923 9.452222 2.733507 10.575140 10.796886 46 H 7.318931 6.535607 2.657480 8.560204 7.886828 47 H 11.204514 11.073746 4.641905 12.566115 12.451272 48 H 9.732037 8.733672 4.614226 10.944495 10.048947 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762305 8.797956 0.000000 24 C 7.878586 2.532867 9.734274 0.000000 25 C 2.085930 7.652779 5.207255 8.105111 0.000000 26 C 8.906072 3.021466 11.032092 1.398743 9.206087 27 C 8.104380 3.763967 9.682224 1.398495 7.991908 28 C 9.983155 4.400942 12.126405 2.417226 10.079484 29 C 9.272614 4.943520 10.907281 2.417659 8.979597 30 C 10.153722 5.204282 12.074608 2.792577 9.980245 31 C 11.406198 6.607972 13.338698 4.219633 11.089613 32 H 4.768566 4.223064 4.824136 5.677384 5.909248 33 H 3.240420 3.776890 6.089427 4.642023 3.879259 34 H 2.643291 4.396716 5.189316 5.919745 4.126104 35 H 6.313293 4.840966 5.711879 4.818375 6.491327 36 H 5.974597 5.788527 4.304077 6.340352 6.423943 37 H 6.864764 4.694049 5.912769 5.331809 7.509856 38 H 3.744703 5.587414 5.047728 5.585465 3.223569 39 H 4.672181 7.181955 3.363874 7.314767 4.223447 40 H 4.584978 8.497380 2.156068 9.953546 5.815334 41 H 5.640007 9.352903 2.136455 9.738872 5.285544 42 H 1.077141 6.814447 4.892897 8.220890 3.142381 43 H 7.503674 1.076251 9.764929 2.938961 8.436314 44 H 3.126614 8.501064 5.733565 8.715825 1.076988 45 H 9.008645 2.724177 11.278830 2.156086 9.527903 46 H 7.515238 4.023431 8.777869 2.138731 7.299227 47 H 10.822143 5.060444 13.114498 3.397066 10.976573 48 H 9.635651 5.881500 11.055420 3.397676 9.127210 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695722 4.976491 6.799539 6.207612 7.024785 34 H 6.917458 6.425257 8.151052 7.736716 8.517266 35 H 6.166095 4.570972 7.090858 5.751028 6.917352 36 H 7.647257 6.265169 8.686713 7.492930 8.623358 37 H 6.512471 5.468169 7.586726 6.707485 7.675703 38 H 6.887044 5.273195 7.747549 6.349477 7.517201 39 H 8.693803 6.914011 9.572507 7.983099 9.260649 40 H 11.119435 10.200986 12.348088 11.524668 12.538539 41 H 11.113134 9.380816 12.035429 10.449416 11.737687 42 H 9.182995 8.602507 10.339686 9.826362 10.637067 43 H 2.913323 4.307049 4.246299 5.305727 5.284606 44 H 9.819670 8.462160 10.591211 9.341077 10.375172 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341739 3.322684 0.000000 34 H 9.886207 2.565252 1.773227 0.000000 35 H 8.152837 3.051509 4.234170 4.681991 0.000000 36 H 9.892015 2.505138 4.715655 4.516771 1.771068 37 H 8.973437 2.479927 4.891429 4.823015 1.768440 38 H 8.687995 4.021712 2.538030 3.479887 3.448043 39 H 10.405962 4.269855 4.487347 4.652020 3.446328 40 H 13.891123 4.515129 6.118418 4.702039 6.468380 41 H 12.874678 5.757676 6.553066 6.206233 5.492558 42 H 11.935957 4.685961 3.633569 2.541751 6.704947 43 H 6.618127 5.157120 4.593356 5.157140 5.899023 44 H 11.396513 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836608 5.865856 6.895592 6.650206 46 H 4.586521 5.539875 4.524859 5.958697 3.686543 47 H 2.666466 8.938911 7.668190 8.969835 8.116801 48 H 2.667199 8.010819 6.718763 8.293280 5.949853 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789101 0.000000 39 H 3.046409 4.599161 2.390654 0.000000 40 H 4.994811 6.192366 5.970176 4.938494 0.000000 41 H 4.430764 6.196506 4.715913 2.495081 4.285203 42 H 6.209642 6.989636 4.556367 5.338329 4.225033 43 H 6.830798 5.667517 6.562442 8.233635 9.334852 44 H 7.100685 8.264437 3.741261 4.581381 6.583571 45 H 7.981679 6.759173 7.385362 9.195623 11.159105 46 H 5.409160 4.819028 4.404680 5.906517 9.444262 47 H 9.681136 8.514742 8.760347 10.623428 13.249253 48 H 7.714042 7.088325 6.465693 7.962738 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391721 7.461004 0.000000 44 H 5.482555 4.154861 9.288156 0.000000 45 H 11.553779 9.165602 2.252285 10.218997 0.000000 46 H 8.366587 8.073574 4.772864 7.742021 4.281010 47 H 13.082168 11.133683 4.696172 11.496063 2.449883 48 H 10.389578 10.275615 6.323406 9.379115 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949022029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550781472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000579 -0.000003415 -0.000002129 2 9 0.000000360 -0.000003680 -0.000000937 3 9 0.000000162 -0.000000301 -0.000000951 4 8 -0.000000199 0.000001524 0.000000570 5 7 -0.000000578 -0.000001991 0.000002965 6 7 0.000000352 0.000000145 -0.000001291 7 7 -0.000001088 -0.000000228 0.000004105 8 7 -0.000001136 -0.000002289 0.000004974 9 7 -0.000000455 0.000005452 0.000000899 10 6 -0.000000088 -0.000000492 0.000000061 11 6 0.000000527 -0.000000621 -0.000002011 12 6 -0.000000229 -0.000002014 0.000001328 13 6 0.000000122 -0.000000324 -0.000000356 14 6 0.000000790 0.000001078 -0.000003259 15 6 0.000000496 -0.000001103 -0.000001822 16 6 0.000000306 -0.000001947 -0.000000822 17 6 -0.000000024 0.000001347 -0.000000002 18 6 0.000000406 -0.000000561 -0.000001267 19 6 0.000000135 -0.000002043 -0.000001085 20 6 -0.000000013 0.000001374 -0.000000228 21 6 -0.000000734 -0.000003167 0.000003618 22 6 0.000000466 -0.000002503 -0.000001688 23 6 0.000000356 -0.000000288 -0.000000570 24 6 0.000000112 0.000000654 -0.000000857 25 6 -0.000001387 -0.000000659 0.000005386 26 6 0.000000228 0.000000036 -0.000000930 27 6 -0.000000007 0.000002605 -0.000000299 28 6 0.000000020 0.000001232 -0.000000473 29 6 -0.000000073 0.000003834 0.000000135 30 6 -0.000000164 0.000003160 0.000000115 31 6 -0.000000128 0.000004383 0.000000472 32 1 0.000000733 -0.000001982 -0.000002571 33 1 -0.000000371 -0.000001706 0.000001685 34 1 -0.000000090 -0.000003397 0.000000781 35 1 0.000000597 0.000002310 -0.000002728 36 1 0.000000788 0.000001330 -0.000003457 37 1 0.000001139 0.000000742 -0.000004689 38 1 -0.000000499 0.000001505 0.000001929 39 1 -0.000000156 0.000002633 0.000000320 40 1 0.000000468 -0.000003335 -0.000001331 41 1 -0.000000082 0.000002696 -0.000000014 42 1 -0.000000683 -0.000004577 0.000003158 43 1 0.000000499 -0.000003444 -0.000001619 44 1 -0.000001597 0.000000332 0.000006422 45 1 0.000000339 -0.000001471 -0.000001163 46 1 -0.000000008 0.000003130 -0.000000364 47 1 0.000000078 0.000000694 -0.000000426 48 1 -0.000000265 0.000005338 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006422 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 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= -4.18D-11 DEPred=-1.06D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.87915211D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000599 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12507 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 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-0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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=-1.239472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575609 2.602852 2 9 0 -3.555522 -0.939183 1.736270 3 9 0 -6.925958 -0.954087 -1.501473 4 8 0 -0.782201 0.310120 -1.217514 5 7 0 -2.177653 1.986197 0.806219 6 7 0 1.561671 -1.046292 0.238717 7 7 0 -1.968562 2.726220 -0.303408 8 7 0 -3.789715 3.459429 0.799802 9 7 0 8.652793 0.785426 -1.743773 10 6 0 -1.501964 -0.187028 -0.117408 11 6 0 -0.865047 -1.549580 0.272180 12 6 0 -1.371990 0.812381 1.051559 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476929 -0.936281 15 6 0 0.490029 -1.368828 0.889349 16 6 0 -3.929121 -0.765140 0.447860 17 6 0 -3.408108 -0.224625 -1.795766 18 6 0 2.653994 -0.937609 1.067530 19 6 0 -5.261122 -0.958804 0.142358 20 6 0 -4.735913 -0.409059 -2.155705 21 6 0 -3.272555 2.426774 1.439555 22 6 0 2.394062 -1.187734 2.387602 23 6 0 -5.639508 -0.773206 -1.175255 24 6 0 3.949906 -0.572971 0.485805 25 6 0 -2.960288 3.596858 -0.258826 26 6 0 5.119913 -0.548020 1.251926 27 6 0 4.023253 -0.240616 -0.870641 28 6 0 6.329640 -0.198314 0.684496 29 6 0 5.228517 0.109808 -1.449147 30 6 0 6.390536 0.133386 -0.673017 31 6 0 7.638626 0.493312 -1.263963 32 1 0 -1.521603 -1.989185 1.023964 33 1 0 -0.327882 1.109790 1.131707 34 1 0 -1.694866 0.379530 1.993340 35 1 0 -0.095321 -2.053768 -1.672933 36 1 0 -1.753110 -2.610062 -1.391948 37 1 0 -0.396286 -3.451838 -0.632644 38 1 0 -1.016345 1.248799 -1.307204 39 1 0 -2.679267 0.054689 -2.541715 40 1 0 -5.972495 -1.239924 0.903188 41 1 0 -5.070489 -0.274807 -3.173317 42 1 0 -3.641615 1.975408 2.345258 43 1 0 3.068413 -1.165636 3.226099 44 1 0 -3.080694 4.355173 -1.014050 45 1 0 5.090470 -0.809740 2.300127 46 1 0 3.118759 -0.260729 -1.459926 47 1 0 7.229070 -0.182832 1.282630 48 1 0 5.277243 0.366241 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943243 3.364724 6.042939 2.975234 0.000000 6 N 2.557740 5.332898 8.664675 3.074767 4.847741 7 N 5.856310 4.484853 6.289340 2.842636 1.350046 8 N 7.009584 4.503288 5.883112 4.799255 2.183849 9 N 9.330413 12.811242 15.677439 9.461605 11.191196 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546229 2.881774 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153046 6.363436 2.801216 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287147 16 C 5.207236 1.352726 3.580032 3.719242 3.281146 17 C 6.196131 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245423 9.918444 4.311112 5.653471 19 C 6.516567 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588565 21 C 5.786602 3.390837 5.781628 4.212138 1.339416 22 C 1.711089 5.990289 10.101597 5.032800 5.785775 23 C 7.458879 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617691 11.062501 5.106269 6.648232 25 C 6.974715 4.991029 6.162938 4.057806 2.083522 26 C 4.695920 8.697745 12.363216 6.455191 7.737918 27 C 4.961596 8.044987 10.990551 4.849332 6.798661 28 C 6.066682 9.968528 13.455873 7.379324 8.784130 29 C 6.276375 9.402478 12.201060 6.018514 7.966107 30 C 6.750103 10.289759 13.386484 7.195545 8.890158 31 C 8.173335 11.677431 14.638254 8.422948 10.142667 32 H 2.790243 2.397229 6.054445 3.295108 4.035031 33 H 3.243325 3.870588 7.397826 2.522839 2.072603 34 H 3.182739 2.295023 6.430908 3.338766 2.055169 35 H 4.383058 4.983769 6.920715 2.503433 5.177221 36 H 4.821978 3.978225 5.432550 3.082296 5.112511 37 H 3.909370 4.680380 7.044873 3.826660 5.900493 38 H 5.133785 4.527408 6.309832 0.971590 2.521695 39 H 6.389516 4.478477 4.487105 2.327577 3.897564 40 H 6.933896 2.574146 2.602535 5.817144 4.981775 41 H 8.296694 5.180788 2.588291 4.749392 5.414549 42 H 5.646905 2.978778 5.845185 4.862384 2.124133 43 H 2.443596 6.793187 11.058126 6.062242 6.581116 44 H 7.928753 5.984975 6.573574 4.656922 3.121043 45 H 4.426281 8.665325 12.604266 6.936580 7.929352 46 H 4.887387 7.431150 10.068704 3.949952 6.183532 47 H 6.765480 10.820596 14.446830 8.406794 9.665304 48 H 7.096326 9.881645 12.314768 6.193419 8.313511 6 7 8 9 10 6 N 0.000000 7 N 5.195025 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587455 10.892865 12.978292 0.000000 10 C 3.201721 2.956234 4.401332 10.330044 0.000000 11 C 2.478583 4.453258 5.824280 10.005278 1.553703 12 C 3.566755 2.419630 3.593833 10.407251 1.543436 13 C 4.633328 3.283989 4.146959 11.748497 1.526391 14 C 2.979861 5.376046 6.881345 10.007337 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501961 4.074038 4.241495 12.865149 2.558287 17 C 5.432583 3.606509 4.522704 12.103233 2.540017 18 C 1.375468 6.055669 7.805575 6.845280 4.386278 19 C 6.824034 4.961760 4.702983 14.149094 3.846347 20 C 6.767487 4.573752 4.959386 13.448194 3.829148 21 C 6.072392 2.197268 1.320271 12.451568 3.520098 22 C 2.308807 6.449268 7.896602 7.754569 4.738724 23 C 7.343764 5.146061 5.023722 14.388274 4.310675 24 C 2.447193 6.821714 8.732730 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040468 4.057646 26 C 3.733090 7.961544 9.779853 4.820118 6.771606 27 C 2.817655 6.710120 8.804725 4.821593 5.576581 28 C 4.863262 8.853756 10.760749 3.501610 7.872560 29 C 4.198954 7.743143 9.879586 3.502704 6.867387 30 C 5.053795 8.759790 10.810609 2.586403 7.918518 31 C 6.446535 9.909925 11.985990 1.159346 9.237307 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002754 2.713711 4.197052 9.435365 2.149534 34 H 3.964430 3.294983 3.911355 11.009305 2.193959 35 H 2.723056 5.313465 7.082252 9.197583 2.807672 36 H 4.011510 5.450434 6.766849 10.951527 2.749294 37 H 3.221726 6.383482 7.831530 10.053599 3.485251 38 H 3.781994 2.024128 4.125280 9.690074 1.926924 39 H 5.189269 3.556993 4.898070 11.383597 2.705870 40 H 7.565888 5.763475 5.182580 15.000250 4.704876 41 H 7.498180 5.183097 5.600944 13.838214 4.699006 42 H 6.375136 3.221530 2.147717 13.011099 3.913944 43 H 3.347980 7.278398 8.620445 7.726032 5.746744 44 H 7.231652 2.096506 2.143625 12.286183 4.891619 45 H 4.093628 8.313322 9.966667 5.620305 7.049285 46 H 2.434547 6.011674 8.165351 5.639197 4.812366 47 H 5.827070 9.776223 11.615197 3.481900 8.842572 48 H 4.825739 7.930028 10.131629 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847737 4.481990 17 C 3.535402 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389905 5.858009 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431078 5.994751 5.372743 22 C 3.902273 4.468626 6.135050 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528277 6.988322 5.287376 3.573092 25 C 5.581919 3.463106 3.999902 6.490965 6.154757 26 C 6.146769 6.635935 8.274189 6.575656 4.716038 27 C 5.187957 5.823427 7.003797 5.292694 4.105375 28 C 7.332083 7.776332 9.373388 7.633557 5.959289 29 C 6.545842 7.093224 8.268653 6.555639 5.487094 30 C 7.507946 7.980727 9.375635 7.629157 6.285986 31 C 8.879504 9.308848 10.672513 8.926966 7.694593 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155588 5.039704 3.415712 5.652003 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942926 2.859630 3.754557 6.230478 5.511267 43 H 4.934082 5.325257 7.128369 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334675 6.778907 8.536804 6.902029 4.844268 46 H 4.531229 5.256039 6.165894 4.509335 3.695565 47 H 8.270656 8.661529 10.351790 8.615385 6.853900 48 H 7.004953 7.550320 8.521472 6.865169 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742099 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406296 4.185164 6.825061 4.135125 4.807209 22 C 6.627505 7.217571 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711503 1.466544 9.225501 9.080082 25 C 4.523833 4.143242 7.337627 5.119457 4.774762 26 C 9.087281 9.062017 2.503305 10.448243 10.429217 27 C 8.077984 7.488741 2.473292 9.367048 8.854532 28 C 10.277133 10.048688 3.768772 11.628328 11.426181 29 C 9.392896 8.650045 3.749521 10.663365 10.002915 30 C 10.419167 9.869254 4.258906 11.731106 11.237903 31 C 11.761242 11.082806 5.685943 13.057178 12.439401 32 H 2.761579 3.824062 4.306196 3.977803 4.789454 33 H 4.117273 4.454049 3.617671 5.440106 5.704797 34 H 2.947995 4.202086 4.637301 4.235027 5.204268 35 H 4.566875 3.786213 4.039143 5.583881 4.947042 36 H 3.394650 2.931279 5.316831 4.169760 3.784818 37 H 4.568014 4.564957 4.303040 5.521094 5.514578 38 H 3.952274 2.851351 4.887855 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345651 4.694971 7.053576 4.010632 5.209782 43 H 7.539529 8.249240 2.209788 8.884447 9.510191 44 H 5.392088 4.657555 8.076704 5.859172 5.171172 45 H 9.207925 9.452223 2.733507 10.575142 10.796887 46 H 7.318926 6.535601 2.657480 8.560200 7.886823 47 H 11.204515 11.073745 4.641905 12.566116 12.451271 48 H 9.732033 8.733666 4.614226 10.944491 10.048942 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762307 8.797956 0.000000 24 C 7.878582 2.532867 9.734273 0.000000 25 C 2.085930 7.652775 5.207256 8.105105 0.000000 26 C 8.906073 3.021466 11.032092 1.398743 9.206087 27 C 8.104369 3.763967 9.682220 1.398494 7.991894 28 C 9.983153 4.400943 12.126404 2.417226 10.079481 29 C 9.272603 4.943520 10.907277 2.417658 8.979583 30 C 10.153715 5.204282 12.074606 2.792577 9.980236 31 C 11.406190 6.607972 13.338695 4.219634 11.089603 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240420 3.776886 6.089427 4.642019 3.879259 34 H 2.643291 4.396714 5.189316 5.919744 4.126104 35 H 6.313292 4.840969 5.711877 4.818378 6.491325 36 H 5.974599 5.788527 4.304077 6.340354 6.423947 37 H 6.864766 4.694049 5.912772 5.331809 7.509857 38 H 3.744702 5.587411 5.047728 5.585461 3.223568 39 H 4.672183 7.181953 3.363874 7.314764 4.223449 40 H 4.584980 8.497381 2.156068 9.953545 5.815335 41 H 5.640009 9.352902 2.136454 9.738871 5.285546 42 H 1.077141 6.814444 4.892900 8.220887 3.142381 43 H 7.503668 1.076251 9.764928 2.938961 8.436308 44 H 3.126614 8.501059 5.733567 8.715819 1.076988 45 H 9.008651 2.724178 11.278831 2.156086 9.527908 46 H 7.515222 4.023430 8.777865 2.138731 7.299207 47 H 10.822145 5.060444 13.114498 3.397066 10.976574 48 H 9.635635 5.881500 11.055415 3.397676 9.127189 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695723 4.976482 6.799539 6.207603 7.024780 34 H 6.917460 6.425251 8.151053 7.736711 8.517263 35 H 6.166096 4.570978 7.090860 5.751033 6.917356 36 H 7.647257 6.265174 8.686713 7.492935 8.623360 37 H 6.512466 5.468173 7.586722 6.707489 7.675703 38 H 6.887043 5.273186 7.747547 6.349468 7.517195 39 H 8.693802 6.914005 9.572505 7.983094 9.260646 40 H 11.119436 10.200983 12.348089 11.524665 12.538538 41 H 11.113133 9.380812 12.035427 10.449412 11.737684 42 H 9.182997 8.602498 10.339686 9.826352 10.637061 43 H 2.913325 4.307048 4.246299 5.305726 5.284606 44 H 9.819669 8.462145 10.591208 9.341060 10.375162 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341734 3.322683 0.000000 34 H 9.886205 2.565253 1.773228 0.000000 35 H 8.152841 3.051509 4.234169 4.681991 0.000000 36 H 9.892018 2.505137 4.715656 4.516772 1.771068 37 H 8.973438 2.479928 4.891428 4.823016 1.768440 38 H 8.687989 4.021712 2.538029 3.479886 3.448042 39 H 10.405958 4.269856 4.487347 4.652020 3.446324 40 H 13.891122 4.515131 6.118418 4.702039 6.468378 41 H 12.874675 5.757677 6.553065 6.206234 5.492554 42 H 11.935951 4.685964 3.633569 2.541752 6.704947 43 H 6.618127 5.157120 4.593350 5.157137 5.899026 44 H 11.396502 6.843620 4.766000 5.174036 7.100781 45 H 4.570972 6.836607 5.865862 6.895597 6.650205 46 H 4.586522 5.539876 4.524844 5.958688 3.686552 47 H 2.666466 8.938910 7.668193 8.969838 8.116801 48 H 2.667199 8.010820 6.718751 8.293272 5.949861 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046412 4.599161 2.390655 0.000000 40 H 4.994810 6.192369 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715914 2.495081 4.285202 42 H 6.209644 6.989639 4.556367 5.338331 4.225036 43 H 6.830799 5.667518 6.562437 8.233633 9.334852 44 H 7.100688 8.264437 3.741261 4.581383 6.583572 45 H 7.981676 6.759165 7.385364 9.195623 11.159107 46 H 5.409167 4.819037 4.404666 5.906510 9.444259 47 H 9.681135 8.514737 8.760347 10.623426 13.249254 48 H 7.714049 7.088332 6.465681 7.962731 11.861755 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460999 0.000000 44 H 5.482557 4.154861 9.288149 0.000000 45 H 11.553779 9.165608 2.252287 10.219002 0.000000 46 H 8.366582 8.073560 4.772863 7.742000 4.281010 47 H 13.082167 11.133686 4.696173 11.496063 2.449883 48 H 10.389572 10.275602 6.323405 9.379093 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950683087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552442529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 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 0.000000614 -0.000003398 -0.000002107 2 9 0.000000397 -0.000003684 -0.000000953 3 9 0.000000216 -0.000000300 -0.000000906 4 8 -0.000000216 0.000001396 0.000000600 5 7 -0.000000521 -0.000001907 0.000002885 6 7 0.000000312 0.000000187 -0.000001378 7 7 -0.000001040 -0.000000270 0.000004120 8 7 -0.000001180 -0.000002332 0.000004950 9 7 -0.000000403 0.000005405 0.000000901 10 6 0.000000008 -0.000000374 0.000000003 11 6 0.000000538 -0.000000660 -0.000001962 12 6 -0.000000298 -0.000001932 0.000001319 13 6 0.000000138 -0.000000341 -0.000000287 14 6 0.000000770 0.000001049 -0.000003292 15 6 0.000000431 -0.000001059 -0.000001820 16 6 0.000000215 -0.000001973 -0.000000889 17 6 -0.000000024 0.000001334 0.000000006 18 6 0.000000402 -0.000000541 -0.000001275 19 6 0.000000277 -0.000002026 -0.000001012 20 6 -0.000000023 0.000001376 -0.000000217 21 6 -0.000000852 -0.000003159 0.000003752 22 6 0.000000505 -0.000002538 -0.000001668 23 6 0.000000249 -0.000000300 -0.000000661 24 6 0.000000111 0.000000678 -0.000000805 25 6 -0.000001343 -0.000000699 0.000005449 26 6 0.000000186 0.000000023 -0.000000865 27 6 -0.000000020 0.000002576 -0.000000309 28 6 0.000000082 0.000001245 -0.000000331 29 6 -0.000000206 0.000003815 -0.000000007 30 6 -0.000000160 0.000003107 0.000000170 31 6 -0.000000090 0.000004496 0.000000405 32 1 0.000000702 -0.000001969 -0.000002602 33 1 -0.000000394 -0.000001701 0.000001723 34 1 -0.000000083 -0.000003371 0.000000748 35 1 0.000000613 0.000002308 -0.000002744 36 1 0.000000814 0.000001346 -0.000003451 37 1 0.000001128 0.000000743 -0.000004686 38 1 -0.000000527 0.000001508 0.000001925 39 1 -0.000000165 0.000002643 0.000000328 40 1 0.000000441 -0.000003338 -0.000001346 41 1 -0.000000068 0.000002698 -0.000000034 42 1 -0.000000638 -0.000004589 0.000003134 43 1 0.000000510 -0.000003483 -0.000001610 44 1 -0.000001572 0.000000326 0.000006398 45 1 0.000000342 -0.000001447 -0.000001196 46 1 0.000000002 0.000003104 -0.000000377 47 1 0.000000078 0.000000720 -0.000000422 48 1 -0.000000253 0.000005311 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001937 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 0.000000035 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= -1.32D-11 DEPred=-1.24D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.67789523D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004452 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.040834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575588 2.602846 2 9 0 -3.555522 -0.939211 1.736260 3 9 0 -6.925955 -0.954098 -1.501485 4 8 0 -0.782205 0.310146 -1.217505 5 7 0 -2.177673 1.986196 0.806241 6 7 0 1.561675 -1.046284 0.238709 7 7 0 -1.968586 2.726229 -0.303378 8 7 0 -3.789744 3.459418 0.799837 9 7 0 8.652819 0.785365 -1.743778 10 6 0 -1.501967 -0.187015 -0.117406 11 6 0 -0.865043 -1.549568 0.272170 12 6 0 -1.372002 0.812384 1.051571 13 6 0 -2.968245 -0.396564 -0.486172 14 6 0 -0.773320 -2.476905 -0.936300 15 6 0 0.490032 -1.368815 0.889341 16 6 0 -3.929121 -0.765154 0.447852 17 6 0 -3.408110 -0.224603 -1.795766 18 6 0 2.653998 -0.937598 1.067523 19 6 0 -5.261120 -0.958824 0.142347 20 6 0 -4.735913 -0.409043 -2.155708 21 6 0 -3.272578 2.426761 1.439582 22 6 0 2.394063 -1.187717 2.387596 23 6 0 -5.639506 -0.773211 -1.175264 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960317 3.596861 -0.258788 26 6 0 5.119907 -0.547952 1.251939 27 6 0 4.023279 -0.240695 -0.870666 28 6 0 6.329638 -0.198261 0.684509 29 6 0 5.228547 0.109713 -1.449172 30 6 0 6.390552 0.133357 -0.673023 31 6 0 7.638647 0.493266 -1.263969 32 1 0 -1.521597 -1.989183 1.023949 33 1 0 -0.327897 1.109799 1.131727 34 1 0 -1.694879 0.379520 1.993347 35 1 0 -0.095307 -2.053737 -1.672944 36 1 0 -1.753098 -2.610033 -1.391973 37 1 0 -0.396278 -3.451816 -0.632670 38 1 0 -1.016356 1.248825 -1.307188 39 1 0 -2.679271 0.054726 -2.541710 40 1 0 -5.972491 -1.239960 0.903171 41 1 0 -5.070489 -0.274780 -3.173320 42 1 0 -3.641634 1.975384 2.345281 43 1 0 3.068414 -1.165622 3.226094 44 1 0 -3.080727 4.355182 -1.014007 45 1 0 5.090449 -0.809604 2.300156 46 1 0 3.118796 -0.260858 -1.459965 47 1 0 7.229057 -0.182726 1.282659 48 1 0 5.277288 0.366083 -2.497565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524674 4.239919 6.278902 0.000000 5 N 4.943229 3.364730 6.042939 2.975235 0.000000 6 N 2.557740 5.332901 8.664677 3.074774 4.847757 7 N 5.856295 4.484857 6.289338 2.842637 1.350045 8 N 7.009569 4.503297 5.883113 4.799258 2.183849 9 N 9.330413 12.811261 15.677456 9.461632 11.191253 10 C 3.789582 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546215 2.881777 6.362777 2.397668 1.444689 13 C 4.969321 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287150 16 C 5.207231 1.352726 3.580032 3.719242 3.281149 17 C 6.196128 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245426 9.918446 4.311115 5.653484 19 C 6.516563 2.334526 2.339632 4.849759 4.315268 20 C 7.348907 4.101441 2.349761 4.126653 4.588563 21 C 5.786587 3.390847 5.781629 4.212141 1.339416 22 C 1.711089 5.990289 10.101597 5.032795 5.785774 23 C 7.458877 3.584344 1.339436 4.976829 4.850256 24 C 3.972556 7.617699 11.062507 5.106279 6.648258 25 C 6.974700 4.991036 6.162938 4.057808 2.083522 26 C 4.695919 8.697742 12.363214 6.455185 7.737908 27 C 4.961599 8.045012 10.990568 4.849371 6.798740 28 C 6.066681 9.968529 13.455875 7.379325 8.784134 29 C 6.276377 9.402504 12.201079 6.018553 7.966189 30 C 6.750103 10.289774 13.386496 7.195566 8.890204 31 C 8.173335 11.677448 14.638268 8.422971 10.142719 32 H 2.790246 2.397223 6.054444 3.295107 4.035030 33 H 3.243308 3.870590 7.397827 2.522842 2.072603 34 H 3.182727 2.295025 6.430905 3.338766 2.055168 35 H 4.383060 4.983767 6.920719 2.503436 5.177226 36 H 4.821985 3.978218 5.432547 3.082291 5.112507 37 H 3.909384 4.680368 7.044865 3.826661 5.900493 38 H 5.133774 4.527411 6.309832 0.971590 2.521698 39 H 6.389513 4.478477 4.487106 2.327578 3.897558 40 H 6.933893 2.574146 2.602533 5.817145 4.981779 41 H 8.296692 5.180789 2.588292 4.749392 5.414545 42 H 5.646891 2.978789 5.845188 4.862386 2.124133 43 H 2.443595 6.793187 11.058126 6.062238 6.581115 44 H 7.928737 5.984981 6.573573 4.656923 3.121042 45 H 4.426277 8.665310 12.604258 6.936559 7.929305 46 H 4.887392 7.431187 10.068730 3.950018 6.183650 47 H 6.765477 10.820590 14.446828 8.406787 9.665287 48 H 7.096328 9.881680 12.314795 6.193475 8.313624 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892931 12.978363 0.000000 10 C 3.201729 2.956232 4.401333 10.330067 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566771 2.419629 3.593833 10.407293 1.543436 13 C 4.633333 3.283987 4.146959 11.748518 1.526392 14 C 2.979854 5.376045 6.881346 10.007323 2.538723 15 C 1.294515 4.923085 6.452622 8.843353 2.525520 16 C 5.501965 4.074040 4.241501 12.865168 2.558288 17 C 5.432588 3.606503 4.522699 12.103254 2.540017 18 C 1.375469 6.055682 7.805588 6.845281 4.386283 19 C 6.824036 4.961760 4.702988 14.149112 3.846348 20 C 6.767491 4.573746 4.959382 13.448213 3.829148 21 C 6.072408 2.197268 1.320271 12.451629 3.520099 22 C 2.308807 6.449265 7.896601 7.754568 4.738723 23 C 7.343767 5.146059 5.023723 14.388292 4.310675 24 C 2.447194 6.821741 8.732758 5.378979 5.498711 25 C 6.500363 1.320424 1.351861 12.040542 4.057646 26 C 3.733092 7.961533 9.779841 4.820117 6.771602 27 C 2.817654 6.710209 8.804814 4.821594 5.576614 28 C 4.863265 8.853761 10.760753 3.501609 7.872562 29 C 4.198954 7.743237 9.879683 3.502704 6.867421 30 C 5.053797 8.759841 10.810663 2.586403 7.918536 31 C 6.446537 9.909984 11.986054 1.159346 9.237328 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002775 2.713712 4.197052 9.435414 2.149535 34 H 3.964444 3.294982 3.911355 11.009344 2.193958 35 H 2.723044 5.313470 7.082258 9.197566 2.807676 36 H 4.011503 5.450428 6.766845 10.951511 2.749291 37 H 3.221719 6.383482 7.831529 10.053577 3.485251 38 H 3.782005 2.024130 4.125283 9.690116 1.926924 39 H 5.189275 3.556984 4.898062 11.383619 2.705870 40 H 7.565890 5.763478 5.182588 15.000266 4.704876 41 H 7.498184 5.183090 5.600938 13.838232 4.699006 42 H 6.375151 3.221530 2.147717 13.011154 3.913945 43 H 3.347980 7.278396 8.620444 7.726031 5.746742 44 H 7.231668 2.096506 2.143625 12.286263 4.891618 45 H 4.093633 8.313272 9.966611 5.620303 7.049268 46 H 2.434545 6.011808 8.165481 5.639197 4.812418 47 H 5.827073 9.776205 11.615176 3.481899 8.842567 48 H 4.825738 7.930160 10.131764 3.483993 7.206204 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481307 0.000000 16 C 3.167766 3.064630 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571228 4.869757 18 C 3.659336 4.389917 5.858012 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431079 5.994752 5.372746 22 C 3.902273 4.468626 6.135049 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161342 6.495274 24 C 4.917640 5.528299 6.988331 5.287368 3.573093 25 C 5.581919 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635928 8.274186 6.575665 4.716040 27 C 5.187958 5.823490 7.003823 5.292665 4.105376 28 C 7.332086 7.776336 9.373390 7.633560 5.959291 29 C 6.545843 7.093286 8.268681 6.555611 5.487095 30 C 7.507948 7.980762 9.375651 7.629145 6.285988 31 C 8.879506 9.308887 10.672532 8.926952 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164082 2.621313 34 H 2.715227 1.085615 2.893403 4.194194 3.008212 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431711 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216872 2.425018 2.681650 3.752024 3.734432 39 H 3.712560 3.898034 2.124242 3.552344 4.882936 40 H 5.155585 5.039706 3.415712 5.651997 6.463823 41 H 5.584108 5.719303 3.413945 5.321586 6.972913 42 H 4.942928 2.859630 3.754559 6.230480 5.511269 43 H 4.934082 5.325256 7.128368 5.814113 3.485650 44 H 6.436581 4.442721 4.782295 7.211628 7.009793 45 H 6.334679 6.778871 8.536790 6.902053 4.844270 46 H 4.531229 5.256133 6.165935 4.509285 3.695566 47 H 8.270659 8.661517 10.351786 8.615397 6.853902 48 H 7.004953 7.550405 8.521511 6.865128 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380240 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185161 6.825074 4.135130 4.807207 22 C 6.627505 7.217570 1.368473 7.980938 8.490260 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711511 1.466544 9.225507 9.080089 25 C 4.523837 4.143236 7.337640 5.119459 4.774758 26 C 9.087278 9.062016 2.503306 10.448240 10.429216 27 C 8.078007 7.488766 2.473293 9.367068 8.854554 28 C 10.277135 10.048691 3.768772 11.628330 11.426184 29 C 9.392921 8.650072 3.749522 10.663386 10.002938 30 C 10.419181 9.869269 4.258906 11.731119 11.237917 31 C 11.761259 11.082824 5.685944 13.057193 12.439417 32 H 2.761576 3.824064 4.306196 3.977800 4.789456 33 H 4.117274 4.454049 3.617686 5.440107 5.704797 34 H 2.947994 4.202083 4.637313 4.235026 5.204265 35 H 4.566875 3.786222 4.039134 5.583882 4.947050 36 H 3.394644 2.931278 5.316827 4.169754 3.784817 37 H 4.568004 4.564957 4.303038 5.521083 5.514576 38 H 3.952275 2.851348 4.887862 4.999289 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345658 4.694970 7.053588 4.010639 5.209783 43 H 7.539529 8.249240 2.209788 8.884447 9.510191 44 H 5.392091 4.657549 8.076717 5.859174 5.171166 45 H 9.207912 9.452212 2.733507 10.575131 10.796878 46 H 7.318962 6.535639 2.657482 8.560231 7.886854 47 H 11.204510 11.073743 4.641905 12.566112 12.451269 48 H 9.732067 8.733703 4.614226 10.944521 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762309 8.797956 0.000000 24 C 7.878609 2.532866 9.734279 0.000000 25 C 2.085930 7.652773 5.207256 8.105134 0.000000 26 C 8.906062 3.021463 11.032091 1.398743 9.206074 27 C 8.104449 3.763969 9.682240 1.398495 7.991987 28 C 9.983157 4.400940 12.126407 2.417226 10.079486 29 C 9.272688 4.943522 10.907299 2.417659 8.979683 30 C 10.153763 5.204282 12.074619 2.792577 9.980292 31 C 11.406245 6.607972 13.338711 4.219634 11.089668 32 H 4.768568 4.223065 4.824138 5.677384 5.909249 33 H 3.240418 3.776884 6.089428 4.642046 3.879259 34 H 2.643291 4.396716 5.189313 5.919764 4.126104 35 H 6.313298 4.840965 5.711881 4.818365 6.491331 36 H 5.974597 5.788529 4.304074 6.340345 6.423941 37 H 6.864765 4.694056 5.912765 5.331801 7.509856 38 H 3.744706 5.587407 5.047728 5.585478 3.223570 39 H 4.672178 7.181953 3.363874 7.314773 4.223439 40 H 4.584987 8.497381 2.156068 9.953551 5.815340 41 H 5.640005 9.352902 2.136455 9.738877 5.285538 42 H 1.077141 6.814443 4.892903 8.220911 3.142381 43 H 7.503667 1.076251 9.764928 2.938961 8.436306 44 H 3.126614 8.501056 5.733565 8.715848 1.076988 45 H 9.008600 2.724172 11.278822 2.156087 9.527853 46 H 7.515340 4.023435 8.777894 2.138731 7.299345 47 H 10.822125 5.060440 13.114495 3.397067 10.976552 48 H 9.635753 5.881503 11.055445 3.397677 9.127332 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397578 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695714 4.976559 6.799544 6.207679 7.024822 34 H 6.917455 6.425306 8.151058 7.736766 8.517295 35 H 6.166099 4.570943 7.090859 5.751000 6.917340 36 H 7.647263 6.265145 8.686716 7.492907 8.623347 37 H 6.512486 5.468128 7.586733 6.707445 7.675686 38 H 6.887035 5.273247 7.747550 6.349531 7.517228 39 H 8.693801 6.914032 9.572509 7.983123 9.260663 40 H 11.119434 10.201003 12.348090 11.524686 12.538550 41 H 11.113132 9.380831 12.035430 10.449433 11.737697 42 H 9.182985 8.602570 10.339689 9.826429 10.637104 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819655 8.462242 10.591212 9.341167 10.375221 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341780 3.322683 0.000000 34 H 9.886240 2.565251 1.773227 0.000000 35 H 8.152823 3.051509 4.234175 4.681993 0.000000 36 H 9.892003 2.505140 4.715655 4.516769 1.771068 37 H 8.973418 2.479925 4.891432 4.823014 1.768440 38 H 8.688027 4.021711 2.538033 3.479887 3.448046 39 H 10.405978 4.269859 4.487346 4.652017 3.446337 40 H 13.891136 4.515128 6.118419 4.702039 6.468377 41 H 12.874691 5.757679 6.553065 6.206230 5.492563 42 H 11.936001 4.685964 3.633566 2.541751 6.704952 43 H 6.618127 5.157121 4.593348 5.157139 5.899021 44 H 11.396572 6.843618 4.766000 5.174035 7.100786 45 H 4.570971 6.836613 5.865817 6.895565 6.650223 46 H 4.586521 5.539872 4.524960 5.958767 3.686493 47 H 2.666466 8.938913 7.668178 8.969829 8.116808 48 H 2.667200 8.010816 6.718852 8.293345 5.949815 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046413 4.599166 2.390649 0.000000 40 H 4.994804 6.192356 5.970178 4.938494 0.000000 41 H 4.430766 6.196508 4.715910 2.495081 4.285202 42 H 6.209644 6.989637 4.556370 5.338328 4.225046 43 H 6.830800 5.667524 6.562434 8.233632 9.334852 44 H 7.100681 8.264436 3.741262 4.581371 6.583577 45 H 7.981697 6.759211 7.385332 9.195613 11.159096 46 H 5.409121 4.818960 4.404766 5.906551 9.444287 47 H 9.681145 8.514762 8.760336 10.623425 13.249251 48 H 7.714008 7.088267 6.465770 7.962771 11.861784 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460999 0.000000 44 H 5.482548 4.154861 9.288147 0.000000 45 H 11.553772 9.165559 2.252273 10.218944 0.000000 46 H 8.366610 8.073666 4.772870 7.742144 4.281011 47 H 13.082165 11.133667 4.696166 11.496040 2.449882 48 H 10.389602 10.275708 6.323410 9.379247 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939805578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541565118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000577 -0.000003457 -0.000002201 2 9 0.000000310 -0.000003644 -0.000001023 3 9 0.000000069 -0.000000315 -0.000000990 4 8 -0.000000220 0.000001741 0.000000451 5 7 -0.000001185 -0.000001720 0.000003238 6 7 0.000000434 0.000000109 -0.000001365 7 7 -0.000000854 -0.000000125 0.000003885 8 7 -0.000001146 -0.000002569 0.000005528 9 7 -0.000000549 0.000005489 0.000000904 10 6 -0.000000130 -0.000000600 0.000000086 11 6 0.000000530 -0.000000724 -0.000002120 12 6 -0.000000182 -0.000002180 0.000001415 13 6 0.000000139 -0.000000295 -0.000000552 14 6 0.000000786 0.000001117 -0.000003202 15 6 0.000000650 -0.000000998 -0.000001665 16 6 0.000000518 -0.000001924 -0.000000533 17 6 0.000000008 0.000001362 -0.000000013 18 6 0.000000254 -0.000000527 -0.000001358 19 6 -0.000000047 -0.000002091 -0.000001047 20 6 0.000000098 0.000001395 -0.000000272 21 6 -0.000000654 -0.000003332 0.000003597 22 6 0.000000393 -0.000002546 -0.000001484 23 6 0.000000394 -0.000000251 -0.000000639 24 6 0.000000288 0.000000685 -0.000000959 25 6 -0.000001209 -0.000000745 0.000005041 26 6 0.000000176 0.000000006 -0.000000914 27 6 -0.000000016 0.000002609 -0.000000225 28 6 -0.000000128 0.000001185 -0.000000432 29 6 -0.000000025 0.000003853 0.000000203 30 6 -0.000000177 0.000003240 -0.000000090 31 6 0.000000004 0.000004308 0.000000493 32 1 0.000000711 -0.000002008 -0.000002512 33 1 -0.000000304 -0.000001718 0.000001616 34 1 -0.000000111 -0.000003377 0.000000822 35 1 0.000000560 0.000002334 -0.000002705 36 1 0.000000749 0.000001319 -0.000003472 37 1 0.000001145 0.000000752 -0.000004684 38 1 -0.000000447 0.000001417 0.000001953 39 1 -0.000000174 0.000002598 0.000000344 40 1 0.000000475 -0.000003341 -0.000001292 41 1 -0.000000094 0.000002689 0.000000041 42 1 -0.000000636 -0.000004429 0.000002930 43 1 0.000000483 -0.000003433 -0.000001645 44 1 -0.000001651 0.000000457 0.000006340 45 1 0.000000339 -0.000001485 -0.000001213 46 1 -0.000000032 0.000003131 -0.000000347 47 1 0.000000144 0.000000697 -0.000000403 48 1 -0.000000263 0.000005341 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000070 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= 1.09D-11 DEPred=-2.04D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.52298805D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004376 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 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0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.110312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575616 2.602849 2 9 0 -3.555521 -0.939178 1.736271 3 9 0 -6.925960 -0.954083 -1.501469 4 8 0 -0.782202 0.310118 -1.217517 5 7 0 -2.177650 1.986196 0.806217 6 7 0 1.561671 -1.046294 0.238715 7 7 0 -1.968560 2.726218 -0.303409 8 7 0 -3.789710 3.459429 0.799803 9 7 0 8.652792 0.785434 -1.743769 10 6 0 -1.501964 -0.187029 -0.117410 11 6 0 -0.865047 -1.549582 0.272177 12 6 0 -1.371986 0.812380 1.051556 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773332 -2.476931 -0.936284 15 6 0 0.490028 -1.368832 0.889347 16 6 0 -3.929121 -0.765137 0.447861 17 6 0 -3.408109 -0.224626 -1.795766 18 6 0 2.653993 -0.937611 1.067529 19 6 0 -5.261123 -0.958799 0.142362 20 6 0 -4.735914 -0.409059 -2.155703 21 6 0 -3.272551 2.426773 1.439556 22 6 0 2.394061 -1.187739 2.387601 23 6 0 -5.639509 -0.773203 -1.175252 24 6 0 3.949905 -0.572972 0.485805 25 6 0 -2.960286 3.596857 -0.258826 26 6 0 5.119911 -0.548014 1.251928 27 6 0 4.023254 -0.240620 -0.870642 28 6 0 6.329637 -0.198306 0.684499 29 6 0 5.228518 0.109805 -1.449146 30 6 0 6.390536 0.133390 -0.673014 31 6 0 7.638626 0.493317 -1.263959 32 1 0 -1.521604 -1.989187 1.023962 33 1 0 -0.327878 1.109788 1.131701 34 1 0 -1.694861 0.379530 1.993339 35 1 0 -0.095327 -2.053768 -1.672938 36 1 0 -1.753114 -2.610065 -1.391948 37 1 0 -0.396286 -3.451839 -0.632649 38 1 0 -1.016344 1.248798 -1.307206 39 1 0 -2.679268 0.054684 -2.541717 40 1 0 -5.972495 -1.239917 0.903193 41 1 0 -5.070492 -0.274808 -3.173315 42 1 0 -3.641610 1.975407 2.345258 43 1 0 3.068412 -1.165642 3.226098 44 1 0 -3.080692 4.355173 -1.014050 45 1 0 5.090466 -0.809731 2.300130 46 1 0 3.118761 -0.260738 -1.459928 47 1 0 7.229067 -0.182819 1.282636 48 1 0 5.277245 0.366235 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943245 3.364720 6.042938 2.975233 0.000000 6 N 2.557740 5.332898 8.664676 3.074769 4.847739 7 N 5.856312 4.484849 6.289339 2.842636 1.350046 8 N 7.009584 4.503283 5.883111 4.799255 2.183849 9 N 9.330414 12.811240 15.677440 9.461605 11.191190 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343114 2.384227 3.809180 12 C 3.546230 2.881772 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153049 6.363437 2.801216 4.992787 15 C 1.744154 4.155521 7.802877 2.979315 4.287147 16 C 5.207234 1.352726 3.580033 3.719241 3.281143 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311113 5.653468 19 C 6.516565 2.334526 2.339633 4.849758 4.315264 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786602 3.390831 5.781626 4.212137 1.339416 22 C 1.711089 5.990287 10.101596 5.032802 5.785773 23 C 7.458877 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617689 11.062501 5.106270 6.648228 25 C 6.974717 4.991025 6.162936 4.057806 2.083522 26 C 4.695920 8.697742 12.363215 6.455190 7.737911 27 C 4.961596 8.044986 10.990553 4.849334 6.798660 28 C 6.066682 9.968524 13.455873 7.379324 8.784122 29 C 6.276375 9.402477 12.201062 6.018515 7.966105 30 C 6.750103 10.289757 13.386485 7.195546 8.890153 31 C 8.173335 11.677429 14.638256 8.422949 10.142662 32 H 2.790240 2.397232 6.054445 3.295109 4.035031 33 H 3.243329 3.870587 7.397826 2.522837 2.072604 34 H 3.182738 2.295023 6.430910 3.338766 2.055169 35 H 4.383060 4.983770 6.920712 2.503430 5.177218 36 H 4.821976 3.978227 5.432551 3.082299 5.112512 37 H 3.909367 4.680386 7.044876 3.826659 5.900493 38 H 5.133786 4.527406 6.309832 0.971590 2.521694 39 H 6.389515 4.478477 4.487105 2.327576 3.897566 40 H 6.933894 2.574146 2.602536 5.817143 4.981772 41 H 8.296693 5.180788 2.588291 4.749391 5.414550 42 H 5.646905 2.978771 5.845184 4.862383 2.124133 43 H 2.443596 6.793184 11.058124 6.062245 6.581115 44 H 7.928755 5.984971 6.573572 4.656922 3.121043 45 H 4.426281 8.665321 12.604264 6.936579 7.929343 46 H 4.887388 7.431151 10.068707 3.949956 6.183534 47 H 6.765480 10.820591 14.446829 8.406794 9.665295 48 H 7.096326 9.881645 12.314771 6.193422 8.313510 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892859 12.978285 0.000000 10 C 3.201721 2.956234 4.401332 10.330043 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407245 1.543436 13 C 4.633328 3.283988 4.146959 11.748496 1.526391 14 C 2.979863 5.376046 6.881345 10.007341 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525520 16 C 5.501961 4.074036 4.241492 12.865148 2.558287 17 C 5.432583 3.606510 4.522705 12.103233 2.540016 18 C 1.375468 6.055668 7.805572 6.845281 4.386278 19 C 6.824035 4.961758 4.702980 14.149094 3.846347 20 C 6.767487 4.573752 4.959386 13.448195 3.829147 21 C 6.072389 2.197268 1.320271 12.451560 3.520097 22 C 2.308807 6.449268 7.896600 7.754570 4.738724 23 C 7.343764 5.146060 5.023720 14.388274 4.310674 24 C 2.447193 6.821711 8.732725 5.378979 5.498699 25 C 6.500345 1.320424 1.351861 12.040462 4.057647 26 C 3.733089 7.961538 9.779845 4.820118 6.771604 27 C 2.817654 6.710120 8.804724 4.821593 5.576581 28 C 4.863262 8.853750 10.760740 3.501611 7.872557 29 C 4.198953 7.743142 9.879584 3.502704 6.867387 30 C 5.053795 8.759785 10.810603 2.586403 7.918517 31 C 6.446536 9.909920 11.985984 1.159346 9.237306 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002750 2.713711 4.197052 9.435358 2.149533 34 H 3.964426 3.294983 3.911355 11.009298 2.193960 35 H 2.723061 5.313462 7.082249 9.197590 2.807669 36 H 4.011513 5.450436 6.766850 10.951533 2.749295 37 H 3.221725 6.383482 7.831530 10.053600 3.485251 38 H 3.781994 2.024127 4.125280 9.690071 1.926925 39 H 5.189269 3.556996 4.898073 11.383598 2.705870 40 H 7.565888 5.763472 5.182575 15.000249 4.704875 41 H 7.498181 5.183098 5.600946 13.838216 4.699005 42 H 6.375133 3.221530 2.147716 13.011091 3.913943 43 H 3.347980 7.278399 8.620442 7.726033 5.746744 44 H 7.231652 2.096507 2.143625 12.286178 4.891620 45 H 4.093628 8.313314 9.966656 5.620306 7.049283 46 H 2.434546 6.011678 8.165353 5.639197 4.812367 47 H 5.827070 9.776215 11.615186 3.481901 8.842570 48 H 4.825738 7.930029 10.131629 3.483990 7.206159 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064627 1.389799 3.847739 4.481990 17 C 3.535401 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389901 5.858008 4.258091 2.213695 19 C 4.437495 4.369106 2.443041 4.858854 5.813936 20 C 4.709459 4.805667 2.431492 4.633048 6.124048 21 C 4.792729 2.523679 3.431077 5.994750 5.372741 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528273 6.988321 5.287378 3.573092 25 C 5.581919 3.463107 3.999901 6.490964 6.154757 26 C 6.146769 6.635929 8.274187 6.575660 4.716038 27 C 5.187958 5.823424 7.003797 5.292696 4.105375 28 C 7.332083 7.776325 9.373386 7.633561 5.959289 29 C 6.545842 7.093220 8.268654 6.555642 5.487093 30 C 7.507947 7.980722 9.375634 7.629160 6.285986 31 C 8.879505 9.308843 10.672513 8.926970 7.694594 32 H 1.090641 2.805694 2.628630 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164078 2.621309 34 H 2.715228 1.085616 2.893407 4.194195 3.008207 35 H 2.151777 4.155422 3.522552 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752026 3.734432 39 H 3.712555 3.898038 2.124242 3.552335 4.882933 40 H 5.155589 5.039703 3.415712 5.652006 6.463824 41 H 5.584105 5.719306 3.413944 5.321582 6.972911 42 H 4.942926 2.859631 3.754556 6.230478 5.511265 43 H 4.934081 5.325255 7.128367 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009792 45 H 6.334675 6.778899 8.536801 6.902033 4.844268 46 H 4.531229 5.256039 6.165896 4.509335 3.695564 47 H 8.270656 8.661521 10.351788 8.615390 6.853900 48 H 7.004953 7.550319 8.521474 6.865170 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185165 6.825057 4.135121 4.807209 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080082 25 C 4.523830 4.143243 7.337625 5.119453 4.774763 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077984 7.488742 2.473292 9.367049 8.854534 28 C 10.277130 10.048687 3.768772 11.628327 11.426180 29 C 9.392896 8.650047 3.749521 10.663366 10.002917 30 C 10.419166 9.869254 4.258906 11.731106 11.237905 31 C 11.761241 11.082807 5.685944 13.057178 12.439403 32 H 2.761580 3.824061 4.306195 3.977804 4.789453 33 H 4.117272 4.454049 3.617667 5.440105 5.704797 34 H 2.947996 4.202088 4.637296 4.235029 5.204270 35 H 4.566874 3.786208 4.039149 5.583880 4.947038 36 H 3.394652 2.931279 5.316834 4.169762 3.784819 37 H 4.568018 4.564956 4.303039 5.521099 5.514579 38 H 3.952273 2.851352 4.887855 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345648 4.694971 7.053572 4.010628 5.209782 43 H 7.539526 8.249240 2.209788 8.884445 9.510189 44 H 5.392085 4.657557 8.076704 5.859169 5.171173 45 H 9.207922 9.452221 2.733506 10.575139 10.796885 46 H 7.318928 6.535604 2.657480 8.560203 7.886826 47 H 11.204512 11.073745 4.641905 12.566114 12.451270 48 H 9.732034 8.733668 4.614226 10.944493 10.048945 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878577 2.532867 9.734273 0.000000 25 C 2.085930 7.652774 5.207254 8.105102 0.000000 26 C 8.906064 3.021466 11.032091 1.398743 9.206080 27 C 8.104367 3.763967 9.682222 1.398494 7.991894 28 C 9.983144 4.400943 12.126403 2.417226 10.079474 29 C 9.272600 4.943520 10.907279 2.417658 8.979582 30 C 10.153709 5.204283 12.074607 2.792577 9.980231 31 C 11.406184 6.607973 13.338696 4.219634 11.089598 32 H 4.768567 4.223062 4.824138 5.677383 5.909250 33 H 3.240420 3.776886 6.089426 4.642014 3.879258 34 H 2.643291 4.396709 5.189317 5.919738 4.126105 35 H 6.313289 4.840974 5.711874 4.818384 6.491322 36 H 5.974600 5.788528 4.304079 6.340357 6.423948 37 H 6.864766 4.694048 5.912775 5.331809 7.509857 38 H 3.744702 5.587412 5.047728 5.585460 3.223568 39 H 4.672185 7.181953 3.363874 7.314764 4.223452 40 H 4.584975 8.497378 2.156069 9.953544 5.815331 41 H 5.640010 9.352902 2.136454 9.738872 5.285547 42 H 1.077141 6.814441 4.892898 8.220882 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436308 44 H 3.126614 8.501060 5.733565 8.715817 1.076988 45 H 9.008640 2.724178 11.278829 2.156086 9.527899 46 H 7.515223 4.023431 8.777867 2.138730 7.299211 47 H 10.822134 5.060444 13.114496 3.397066 10.976564 48 H 9.635634 5.881500 11.055418 3.397676 9.127191 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799901 6.114937 8.060054 7.489070 8.365824 33 H 5.695715 4.976478 6.799530 6.207598 7.024773 34 H 6.917451 6.425247 8.151044 7.736706 8.517256 35 H 6.166104 4.570983 7.090868 5.751039 6.917363 36 H 7.647261 6.265178 8.686718 7.492940 8.623366 37 H 6.512469 5.468171 7.586725 6.707488 7.675704 38 H 6.887040 5.273187 7.747544 6.349468 7.517194 39 H 8.693801 6.914007 9.572505 7.983096 9.260647 40 H 11.119434 10.200984 12.348086 11.524666 12.538537 41 H 11.113133 9.380814 12.035428 10.449415 11.737686 42 H 9.182988 8.602495 10.339677 9.826349 10.637055 43 H 2.913325 4.307049 4.246300 5.305727 5.284607 44 H 9.819663 8.462147 10.591201 9.341061 10.375158 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341728 3.322684 0.000000 34 H 9.886198 2.565254 1.773228 0.000000 35 H 8.152848 3.051508 4.234167 4.681990 0.000000 36 H 9.892024 2.505136 4.715656 4.516773 1.771068 37 H 8.973439 2.479929 4.891426 4.823017 1.768440 38 H 8.687988 4.021713 2.538026 3.479886 3.448039 39 H 10.405960 4.269854 4.487346 4.652022 3.446317 40 H 13.891122 4.515132 6.118417 4.702040 6.468377 41 H 12.874678 5.757676 6.553065 6.206235 5.492549 42 H 11.935944 4.685963 3.633570 2.541752 6.704944 43 H 6.618129 5.157118 4.593350 5.157132 5.899031 44 H 11.396498 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836606 5.865853 6.895587 6.650213 46 H 4.586522 5.539876 4.524843 5.958686 3.686555 47 H 2.666467 8.938910 7.668183 8.969828 8.116810 48 H 2.667200 8.010820 6.718747 8.293268 5.949865 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789101 0.000000 39 H 3.046411 4.599158 2.390657 0.000000 40 H 4.994813 6.192376 5.970175 4.938495 0.000000 41 H 4.430767 6.196508 4.715915 2.495081 4.285203 42 H 6.209644 6.989639 4.556366 5.338333 4.225031 43 H 6.830799 5.667517 6.562438 8.233633 9.334848 44 H 7.100691 8.264438 3.741261 4.581387 6.583568 45 H 7.981681 6.759169 7.385360 9.195622 11.159104 46 H 5.409170 4.819032 4.404670 5.906513 9.444261 47 H 9.681141 8.514740 8.760343 10.623426 13.249251 48 H 7.714053 7.088329 6.465682 7.962734 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391719 7.460996 0.000000 44 H 5.482559 4.154860 9.288150 0.000000 45 H 11.553779 9.165597 2.252287 10.218994 0.000000 46 H 8.366585 8.073561 4.772864 7.742006 4.281010 47 H 13.082167 11.133675 4.696173 11.496054 2.449883 48 H 10.389576 10.275600 6.323406 9.379096 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952511618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554271024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3334 2927. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000677 -0.000003326 -0.000001994 2 9 0.000000407 -0.000003677 -0.000001075 3 9 0.000000381 -0.000000268 -0.000000829 4 8 -0.000000153 0.000001173 0.000000750 5 7 -0.000000434 -0.000002039 0.000002989 6 7 0.000000246 0.000000253 -0.000001451 7 7 -0.000001040 -0.000000342 0.000004100 8 7 -0.000001301 -0.000002487 0.000005018 9 7 -0.000000223 0.000005389 0.000000848 10 6 0.000000158 -0.000000118 -0.000000189 11 6 0.000000490 -0.000000709 -0.000001945 12 6 -0.000000358 -0.000001833 0.000001278 13 6 0.000000013 -0.000000413 -0.000000032 14 6 0.000000788 0.000000997 -0.000003396 15 6 0.000000343 -0.000001129 -0.000001899 16 6 0.000000026 -0.000002054 -0.000000908 17 6 -0.000000082 0.000001323 -0.000000082 18 6 0.000000354 -0.000000624 -0.000001233 19 6 0.000000612 -0.000001965 -0.000000917 20 6 -0.000000036 0.000001376 -0.000000207 21 6 -0.000000926 -0.000002919 0.000003719 22 6 0.000000526 -0.000002518 -0.000001670 23 6 -0.000000031 -0.000000363 -0.000000748 24 6 0.000000156 0.000000689 -0.000000728 25 6 -0.000001275 -0.000000551 0.000005455 26 6 0.000000264 0.000000018 -0.000000734 27 6 0.000000057 0.000002626 -0.000000540 28 6 0.000000226 0.000001279 -0.000000431 29 6 -0.000000144 0.000003833 0.000000002 30 6 -0.000000013 0.000003109 0.000000100 31 6 -0.000000641 0.000004457 0.000000617 32 1 0.000000670 -0.000001936 -0.000002621 33 1 -0.000000399 -0.000001685 0.000001786 34 1 -0.000000058 -0.000003370 0.000000677 35 1 0.000000628 0.000002285 -0.000002742 36 1 0.000000854 0.000001362 -0.000003422 37 1 0.000001118 0.000000749 -0.000004677 38 1 -0.000000587 0.000001526 0.000001935 39 1 -0.000000146 0.000002670 0.000000325 40 1 0.000000401 -0.000003332 -0.000001391 41 1 -0.000000063 0.000002699 -0.000000089 42 1 -0.000000567 -0.000004615 0.000003116 43 1 0.000000526 -0.000003493 -0.000001602 44 1 -0.000001545 0.000000287 0.000006403 45 1 0.000000346 -0.000001452 -0.000001214 46 1 0.000000011 0.000003117 -0.000000358 47 1 0.000000025 0.000000699 -0.000000427 48 1 -0.000000281 0.000005303 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001938 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 0.000000059 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= 5.46D-12 DEPred=-2.11D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.49190385D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004313 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 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0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.901695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575583 2.602846 2 9 0 -3.555522 -0.939211 1.736260 3 9 0 -6.925955 -0.954098 -1.501485 4 8 0 -0.782205 0.310146 -1.217506 5 7 0 -2.177674 1.986195 0.806241 6 7 0 1.561676 -1.046285 0.238708 7 7 0 -1.968588 2.726229 -0.303379 8 7 0 -3.789744 3.459418 0.799839 9 7 0 8.652820 0.785362 -1.743778 10 6 0 -1.501967 -0.187015 -0.117407 11 6 0 -0.865042 -1.549568 0.272169 12 6 0 -1.372003 0.812383 1.051571 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773320 -2.476905 -0.936301 15 6 0 0.490032 -1.368814 0.889341 16 6 0 -3.929121 -0.765154 0.447852 17 6 0 -3.408110 -0.224604 -1.795767 18 6 0 2.653998 -0.937596 1.067523 19 6 0 -5.261120 -0.958824 0.142346 20 6 0 -4.735913 -0.409044 -2.155709 21 6 0 -3.272578 2.426761 1.439584 22 6 0 2.394062 -1.187712 2.387596 23 6 0 -5.639506 -0.773211 -1.175265 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960319 3.596861 -0.258787 26 6 0 5.119907 -0.547955 1.251939 27 6 0 4.023279 -0.240693 -0.870665 28 6 0 6.329639 -0.198265 0.684508 29 6 0 5.228547 0.109715 -1.449171 30 6 0 6.390553 0.133356 -0.673023 31 6 0 7.638648 0.493264 -1.263968 32 1 0 -1.521597 -1.989183 1.023949 33 1 0 -0.327897 1.109799 1.131726 34 1 0 -1.694878 0.379520 1.993346 35 1 0 -0.095308 -2.053736 -1.672945 36 1 0 -1.753098 -2.610034 -1.391972 37 1 0 -0.396276 -3.451816 -0.632671 38 1 0 -1.016356 1.248825 -1.307189 39 1 0 -2.679271 0.054725 -2.541711 40 1 0 -5.972491 -1.239960 0.903171 41 1 0 -5.070489 -0.274781 -3.173320 42 1 0 -3.641632 1.975384 2.345283 43 1 0 3.068413 -1.165615 3.226095 44 1 0 -3.080730 4.355182 -1.014006 45 1 0 5.090450 -0.809609 2.300155 46 1 0 3.118796 -0.260853 -1.459964 47 1 0 7.229058 -0.182732 1.282658 48 1 0 5.277288 0.366086 -2.497564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524672 4.239919 6.278903 0.000000 5 N 4.943225 3.364729 6.042938 2.975236 0.000000 6 N 2.557740 5.332902 8.664678 3.074775 4.847759 7 N 5.856292 4.484856 6.289336 2.842638 1.350046 8 N 7.009565 4.503296 5.883114 4.799259 2.183849 9 N 9.330413 12.811262 15.677457 9.461633 11.191255 10 C 3.789581 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343114 2.384225 3.809181 12 C 3.546212 2.881777 6.362777 2.397668 1.444689 13 C 4.969320 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979311 4.287150 16 C 5.207230 1.352726 3.580032 3.719242 3.281148 17 C 6.196126 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245426 9.918446 4.311114 5.653484 19 C 6.516562 2.334526 2.339632 4.849759 4.315268 20 C 7.348906 4.101441 2.349761 4.126653 4.588563 21 C 5.786583 3.390846 5.781631 4.212142 1.339416 22 C 1.711089 5.990288 10.101596 5.032794 5.785771 23 C 7.458876 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617699 11.062507 5.106279 6.648258 25 C 6.974697 4.991034 6.162937 4.057810 2.083522 26 C 4.695919 8.697742 12.363215 6.455186 7.737910 27 C 4.961599 8.045012 10.990569 4.849371 6.798740 28 C 6.066681 9.968529 13.455876 7.379326 8.784136 29 C 6.276377 9.402504 12.201080 6.018553 7.966190 30 C 6.750103 10.289774 13.386496 7.195566 8.890205 31 C 8.173335 11.677448 14.638269 8.422972 10.142721 32 H 2.790246 2.397223 6.054444 3.295107 4.035030 33 H 3.243305 3.870589 7.397826 2.522841 2.072603 34 H 3.182723 2.295025 6.430906 3.338766 2.055168 35 H 4.383061 4.983766 6.920718 2.503436 5.177225 36 H 4.821986 3.978218 5.432547 3.082292 5.112508 37 H 3.909386 4.680369 7.044866 3.826661 5.900493 38 H 5.133772 4.527410 6.309832 0.971590 2.521698 39 H 6.389512 4.478477 4.487106 2.327578 3.897559 40 H 6.933892 2.574146 2.602534 5.817145 4.981778 41 H 8.296692 5.180788 2.588292 4.749393 5.414546 42 H 5.646886 2.978789 5.845192 4.862387 2.124133 43 H 2.443595 6.793186 11.058125 6.062236 6.581111 44 H 7.928734 5.984979 6.573571 4.656924 3.121042 45 H 4.426277 8.665310 12.604258 6.936560 7.929308 46 H 4.887392 7.431187 10.068730 3.950017 6.183648 47 H 6.765477 10.820591 14.446828 8.406788 9.665290 48 H 7.096328 9.881680 12.314796 6.193475 8.313624 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018114 2.251947 0.000000 9 N 7.587457 10.892935 12.978366 0.000000 10 C 3.201729 2.956233 4.401333 10.330068 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566772 2.419629 3.593833 10.407294 1.543436 13 C 4.633333 3.283986 4.146961 11.748518 1.526392 14 C 2.979853 5.376045 6.881347 10.007323 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074038 4.241501 12.865169 2.558288 17 C 5.432589 3.606503 4.522702 12.103255 2.540017 18 C 1.375469 6.055682 7.805588 6.845281 4.386283 19 C 6.824037 4.961759 4.702988 14.149112 3.846347 20 C 6.767491 4.573746 4.959384 13.448214 3.829148 21 C 6.072409 2.197268 1.320271 12.451630 3.520100 22 C 2.308807 6.449264 7.896598 7.754568 4.738722 23 C 7.343767 5.146058 5.023724 14.388292 4.310675 24 C 2.447194 6.821743 8.732759 5.378979 5.498711 25 C 6.500365 1.320424 1.351861 12.040545 4.057647 26 C 3.733092 7.961536 9.779843 4.820117 6.771603 27 C 2.817655 6.710210 8.804814 4.821593 5.576614 28 C 4.863265 8.853765 10.760755 3.501609 7.872563 29 C 4.198954 7.743239 9.879684 3.502704 6.867421 30 C 5.053797 8.759844 10.810665 2.586403 7.918537 31 C 6.446537 9.909988 11.986056 1.159346 9.237328 32 H 3.318468 4.919015 5.906096 10.903081 2.133281 33 H 3.002776 2.713713 4.197052 9.435415 2.149535 34 H 3.964444 3.294982 3.911355 11.009344 2.193959 35 H 2.723045 5.313469 7.082259 9.197567 2.807675 36 H 4.011503 5.450429 6.766847 10.951512 2.749292 37 H 3.221717 6.383482 7.831530 10.053576 3.485251 38 H 3.782006 2.024130 4.125285 9.690117 1.926924 39 H 5.189276 3.556984 4.898066 11.383620 2.705870 40 H 7.565890 5.763476 5.182587 15.000267 4.704876 41 H 7.498184 5.183089 5.600941 13.838233 4.699006 42 H 6.375151 3.221530 2.147717 13.011154 3.913947 43 H 3.347980 7.278393 8.620439 7.726031 5.746741 44 H 7.231671 2.096506 2.143625 12.286268 4.891619 45 H 4.093632 8.313276 9.966614 5.620303 7.049269 46 H 2.434546 6.011807 8.165480 5.639197 4.812418 47 H 5.827073 9.776209 11.615179 3.481899 8.842568 48 H 4.825739 7.930161 10.131764 3.483992 7.206204 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389916 5.858012 4.258085 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431081 5.994753 5.372745 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495274 24 C 4.917640 5.528299 6.988331 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635930 8.274187 6.575665 4.716040 27 C 5.187959 5.823489 7.003824 5.292666 4.105376 28 C 7.332086 7.776337 9.373391 7.633560 5.959291 29 C 6.545844 7.093286 8.268682 6.555612 5.487095 30 C 7.507948 7.980763 9.375651 7.629145 6.285988 31 C 8.879507 9.308888 10.672533 8.926952 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155427 3.522559 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216872 2.425018 2.681650 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552344 4.882936 40 H 5.155585 5.039706 3.415712 5.651998 6.463823 41 H 5.584108 5.719303 3.413945 5.321586 6.972913 42 H 4.942928 2.859630 3.754561 6.230481 5.511269 43 H 4.934082 5.325253 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334679 6.778873 8.536791 6.902052 4.844270 46 H 4.531229 5.256131 6.165935 4.509287 3.695566 47 H 8.270659 8.661519 10.351787 8.615397 6.853901 48 H 7.004954 7.550404 8.521511 6.865129 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406303 4.185164 6.825073 4.135131 4.807210 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711512 1.466544 9.225507 9.080089 25 C 4.523836 4.143238 7.337640 5.119458 4.774758 26 C 9.087279 9.062017 2.503306 10.448241 10.429216 27 C 8.078008 7.488766 2.473293 9.367068 8.854554 28 C 10.277135 10.048692 3.768772 11.628331 11.426185 29 C 9.392922 8.650072 3.749522 10.663387 10.002938 30 C 10.419182 9.869270 4.258906 11.731120 11.237918 31 C 11.761259 11.082825 5.685943 13.057193 12.439418 32 H 2.761576 3.824064 4.306196 3.977800 4.789456 33 H 4.117274 4.454049 3.617686 5.440106 5.704797 34 H 2.947994 4.202084 4.637312 4.235026 5.204266 35 H 4.566875 3.786221 4.039136 5.583881 4.947049 36 H 3.394644 2.931278 5.316828 4.169754 3.784817 37 H 4.568005 4.564957 4.303038 5.521084 5.514577 38 H 3.952275 2.851349 4.887861 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694973 7.053587 4.010641 5.209786 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392090 4.657549 8.076718 5.859172 5.171166 45 H 9.207913 9.452213 2.733507 10.575131 10.796879 46 H 7.318962 6.535639 2.657482 8.560231 7.886854 47 H 11.204511 11.073744 4.641905 12.566112 12.451270 48 H 9.732068 8.733704 4.614226 10.944522 10.048975 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878609 2.532867 9.734280 0.000000 25 C 2.085930 7.652770 5.207255 8.105136 0.000000 26 C 8.906063 3.021463 11.032092 1.398743 9.206077 27 C 8.104449 3.763969 9.682241 1.398495 7.991987 28 C 9.983159 4.400940 12.126407 2.417226 10.079489 29 C 9.272688 4.943522 10.907299 2.417659 8.979685 30 C 10.153764 5.204282 12.074620 2.792577 9.980295 31 C 11.406247 6.607972 13.338711 4.219633 11.089672 32 H 4.768568 4.223065 4.824138 5.677384 5.909249 33 H 3.240418 3.776881 6.089427 4.642047 3.879259 34 H 2.643291 4.396713 5.189314 5.919764 4.126104 35 H 6.313298 4.840967 5.711880 4.818367 6.491331 36 H 5.974599 5.788530 4.304074 6.340346 6.423943 37 H 6.864766 4.694057 5.912766 5.331800 7.509857 38 H 3.744707 5.587406 5.047728 5.585479 3.223572 39 H 4.672181 7.181952 3.363874 7.314773 4.223441 40 H 4.584987 8.497380 2.156068 9.953552 5.815339 41 H 5.640008 9.352901 2.136455 9.738877 5.285539 42 H 1.077141 6.814439 4.892907 8.220910 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436302 44 H 3.126614 8.501054 5.733564 8.715850 1.076988 45 H 9.008602 2.724172 11.278822 2.156087 9.527857 46 H 7.515338 4.023435 8.777894 2.138731 7.299344 47 H 10.822127 5.060441 13.114496 3.397067 10.976557 48 H 9.635752 5.881503 11.055446 3.397677 9.127333 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695715 4.976558 6.799545 6.207679 7.024823 34 H 6.917456 6.425305 8.151059 7.736766 8.517295 35 H 6.166100 4.570945 7.090860 5.751003 6.917341 36 H 7.647263 6.265147 8.686716 7.492908 8.623348 37 H 6.512484 5.468128 7.586731 6.707445 7.675685 38 H 6.887037 5.273247 7.747552 6.349531 7.517229 39 H 8.693801 6.914032 9.572510 7.983123 9.260663 40 H 11.119434 10.201003 12.348091 11.524687 12.538551 41 H 11.113133 9.380831 12.035431 10.449434 11.737698 42 H 9.182985 8.602569 10.339689 9.826428 10.637104 43 H 2.913319 4.307052 4.246295 5.305729 5.284606 44 H 9.819659 8.462243 10.591216 9.341170 10.375225 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341781 3.322683 0.000000 34 H 9.886240 2.565251 1.773227 0.000000 35 H 8.152825 3.051509 4.234174 4.681992 0.000000 36 H 9.892004 2.505139 4.715655 4.516769 1.771068 37 H 8.973417 2.479926 4.891432 4.823014 1.768440 38 H 8.688028 4.021712 2.538032 3.479887 3.448045 39 H 10.405979 4.269859 4.487346 4.652018 3.446335 40 H 13.891137 4.515128 6.118419 4.702039 6.468377 41 H 12.874692 5.757680 6.553065 6.206231 5.492562 42 H 11.936001 4.685965 3.633566 2.541750 6.704952 43 H 6.618127 5.157121 4.593344 5.157136 5.899023 44 H 11.396577 6.843619 4.766001 5.174035 7.100787 45 H 4.570971 6.836612 5.865820 6.895566 6.650223 46 H 4.586521 5.539873 4.524957 5.958766 3.686496 47 H 2.666466 8.938913 7.668181 8.969830 8.116809 48 H 2.667199 8.010817 6.718851 8.293344 5.949817 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789102 0.000000 39 H 3.046414 4.599166 2.390650 0.000000 40 H 4.994804 6.192358 5.970177 4.938494 0.000000 41 H 4.430767 6.196508 4.715911 2.495081 4.285202 42 H 6.209646 6.989639 4.556371 5.338332 4.225048 43 H 6.830802 5.667526 6.562432 8.233631 9.334851 44 H 7.100683 8.264437 3.741263 4.581374 6.583575 45 H 7.981697 6.759208 7.385334 9.195613 11.159097 46 H 5.409124 4.818962 4.404764 5.906551 9.444287 47 H 9.681145 8.514759 8.760338 10.623426 13.249251 48 H 7.714010 7.088268 6.465770 7.962771 11.861784 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391719 7.460993 0.000000 44 H 5.482548 4.154861 9.288143 0.000000 45 H 11.553772 9.165560 2.252274 10.218949 0.000000 46 H 8.366610 8.073664 4.772869 7.742143 4.281011 47 H 13.082167 11.133668 4.696166 11.496046 2.449882 48 H 10.389603 10.275707 6.323409 9.379248 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939893473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541653011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1649 1496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3422 1350. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000549 -0.000003472 -0.000002251 2 9 0.000000326 -0.000003670 -0.000000937 3 9 0.000000072 -0.000000320 -0.000000977 4 8 -0.000000244 0.000001692 0.000000474 5 7 -0.000000807 -0.000001808 0.000003036 6 7 0.000000416 0.000000144 -0.000001295 7 7 -0.000001007 -0.000000130 0.000004012 8 7 -0.000001065 -0.000002286 0.000005210 9 7 -0.000000517 0.000005491 0.000000904 10 6 -0.000000154 -0.000000621 0.000000129 11 6 0.000000568 -0.000000674 -0.000002018 12 6 -0.000000181 -0.000002075 0.000001385 13 6 0.000000195 -0.000000261 -0.000000601 14 6 0.000000771 0.000001100 -0.000003180 15 6 0.000000566 -0.000001029 -0.000001700 16 6 0.000000466 -0.000001915 -0.000000645 17 6 0.000000015 0.000001345 0.000000050 18 6 0.000000364 -0.000000539 -0.000001338 19 6 -0.000000058 -0.000002080 -0.000001084 20 6 0.000000042 0.000001377 -0.000000227 21 6 -0.000000743 -0.000003365 0.000003593 22 6 0.000000447 -0.000002514 -0.000001604 23 6 0.000000464 -0.000000237 -0.000000644 24 6 0.000000172 0.000000669 -0.000000920 25 6 -0.000001329 -0.000000822 0.000005200 26 6 0.000000167 0.000000011 -0.000000972 27 6 -0.000000065 0.000002586 -0.000000155 28 6 -0.000000098 0.000001182 -0.000000384 29 6 -0.000000112 0.000003840 0.000000144 30 6 -0.000000172 0.000003189 0.000000060 31 6 0.000000092 0.000004362 0.000000413 32 1 0.000000735 -0.000001992 -0.000002555 33 1 -0.000000347 -0.000001721 0.000001640 34 1 -0.000000110 -0.000003388 0.000000823 35 1 0.000000584 0.000002335 -0.000002737 36 1 0.000000767 0.000001324 -0.000003469 37 1 0.000001145 0.000000744 -0.000004693 38 1 -0.000000463 0.000001453 0.000001927 39 1 -0.000000177 0.000002604 0.000000342 40 1 0.000000467 -0.000003340 -0.000001295 41 1 -0.000000085 0.000002689 0.000000035 42 1 -0.000000700 -0.000004526 0.000003097 43 1 0.000000491 -0.000003438 -0.000001638 44 1 -0.000001618 0.000000391 0.000006394 45 1 0.000000336 -0.000001485 -0.000001188 46 1 -0.000000029 0.000003126 -0.000000361 47 1 0.000000120 0.000000703 -0.000000419 48 1 -0.000000258 0.000005350 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000060 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= 6.37D-12 DEPred=-1.90D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.49832669D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.625647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575616 2.602849 2 9 0 -3.555522 -0.939181 1.736271 3 9 0 -6.925960 -0.954081 -1.501470 4 8 0 -0.782202 0.310119 -1.217515 5 7 0 -2.177650 1.986195 0.806219 6 7 0 1.561670 -1.046294 0.238715 7 7 0 -1.968559 2.726218 -0.303407 8 7 0 -3.789710 3.459429 0.799805 9 7 0 8.652792 0.785434 -1.743770 10 6 0 -1.501964 -0.187029 -0.117409 11 6 0 -0.865047 -1.549583 0.272177 12 6 0 -1.371987 0.812379 1.051558 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773332 -2.476931 -0.936285 15 6 0 0.490029 -1.368832 0.889346 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408109 -0.224624 -1.795766 18 6 0 2.653993 -0.937611 1.067528 19 6 0 -5.261123 -0.958800 0.142360 20 6 0 -4.735914 -0.409056 -2.155703 21 6 0 -3.272552 2.426772 1.439557 22 6 0 2.394061 -1.187739 2.387600 23 6 0 -5.639509 -0.773202 -1.175253 24 6 0 3.949905 -0.572972 0.485805 25 6 0 -2.960285 3.596857 -0.258824 26 6 0 5.119910 -0.548007 1.251929 27 6 0 4.023255 -0.240627 -0.870644 28 6 0 6.329636 -0.198300 0.684500 29 6 0 5.228519 0.109798 -1.449149 30 6 0 6.390536 0.133389 -0.673015 31 6 0 7.638626 0.493316 -1.263960 32 1 0 -1.521603 -1.989188 1.023961 33 1 0 -0.327879 1.109787 1.131704 34 1 0 -1.694862 0.379528 1.993340 35 1 0 -0.095326 -2.053767 -1.672938 36 1 0 -1.753113 -2.610064 -1.391949 37 1 0 -0.396286 -3.451838 -0.632650 38 1 0 -1.016344 1.248799 -1.307204 39 1 0 -2.679268 0.054688 -2.541715 40 1 0 -5.972495 -1.239919 0.903191 41 1 0 -5.070491 -0.274804 -3.173316 42 1 0 -3.641611 1.975406 2.345259 43 1 0 3.068412 -1.165642 3.226098 44 1 0 -3.080690 4.355173 -1.014047 45 1 0 5.090464 -0.809718 2.300132 46 1 0 3.118763 -0.260750 -1.459931 47 1 0 7.229065 -0.182807 1.282638 48 1 0 5.277248 0.366222 -2.497529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943244 3.364721 6.042938 2.975233 0.000000 6 N 2.557740 5.332898 8.664676 3.074768 4.847739 7 N 5.856311 4.484851 6.289339 2.842635 1.350046 8 N 7.009584 4.503285 5.883111 4.799254 2.183849 9 N 9.330414 12.811241 15.677440 9.461605 11.191191 10 C 3.789589 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155521 7.802878 2.979314 4.287147 16 C 5.207235 1.352726 3.580033 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311113 5.653468 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786602 3.390833 5.781626 4.212137 1.339416 22 C 1.711089 5.990287 10.101596 5.032801 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850254 24 C 3.972556 7.617690 11.062501 5.106269 6.648228 25 C 6.974716 4.991027 6.162936 4.057805 2.083522 26 C 4.695920 8.697742 12.363214 6.455188 7.737908 27 C 4.961596 8.044988 10.990553 4.849336 6.798664 28 C 6.066682 9.968524 13.455872 7.379322 8.784120 29 C 6.276375 9.402479 12.201062 6.018517 7.966109 30 C 6.750103 10.289758 13.386485 7.195546 8.890154 31 C 8.173335 11.677430 14.638256 8.422949 10.142663 32 H 2.790241 2.397232 6.054446 3.295109 4.035031 33 H 3.243327 3.870587 7.397826 2.522838 2.072604 34 H 3.182738 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983770 6.920712 2.503430 5.177218 36 H 4.821976 3.978226 5.432551 3.082299 5.112511 37 H 3.909368 4.680385 7.044876 3.826659 5.900493 38 H 5.133785 4.527407 6.309832 0.971590 2.521694 39 H 6.389515 4.478478 4.487105 2.327576 3.897564 40 H 6.933895 2.574146 2.602536 5.817143 4.981773 41 H 8.296693 5.180788 2.588291 4.749391 5.414549 42 H 5.646905 2.978774 5.845183 4.862383 2.124133 43 H 2.443596 6.793185 11.058125 6.062243 6.581114 44 H 7.928754 5.984973 6.573573 4.656921 3.121043 45 H 4.426280 8.665320 12.604263 6.936576 7.929337 46 H 4.887388 7.431154 10.068708 3.949960 6.183542 47 H 6.765480 10.820591 14.446828 8.406791 9.665290 48 H 7.096326 9.881647 12.314772 6.193425 8.313517 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892860 12.978285 0.000000 10 C 3.201721 2.956234 4.401332 10.330044 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407247 1.543436 13 C 4.633328 3.283989 4.146959 11.748496 1.526391 14 C 2.979863 5.376045 6.881345 10.007341 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525519 16 C 5.501962 4.074037 4.241493 12.865149 2.558287 17 C 5.432583 3.606509 4.522704 12.103233 2.540016 18 C 1.375468 6.055667 7.805572 6.845281 4.386277 19 C 6.824035 4.961758 4.702981 14.149094 3.846347 20 C 6.767487 4.573751 4.959385 13.448195 3.829147 21 C 6.072390 2.197268 1.320271 12.451562 3.520097 22 C 2.308807 6.449266 7.896600 7.754570 4.738724 23 C 7.343764 5.146060 5.023720 14.388274 4.310674 24 C 2.447193 6.821710 8.732725 5.378979 5.498699 25 C 6.500344 1.320424 1.351861 12.040462 4.057646 26 C 3.733090 7.961533 9.779841 4.820118 6.771603 27 C 2.817654 6.710124 8.804728 4.821594 5.576583 28 C 4.863262 8.853746 10.760736 3.501611 7.872557 29 C 4.198953 7.743146 9.879589 3.502704 6.867389 30 C 5.053795 8.759785 10.810603 2.586403 7.918517 31 C 6.446536 9.909920 11.985984 1.159346 9.237307 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002751 2.713711 4.197052 9.435360 2.149533 34 H 3.964427 3.294983 3.911355 11.009301 2.193960 35 H 2.723060 5.313461 7.082249 9.197589 2.807669 36 H 4.011513 5.450436 6.766850 10.951532 2.749295 37 H 3.221725 6.383481 7.831530 10.053600 3.485251 38 H 3.781994 2.024127 4.125279 9.690072 1.926925 39 H 5.189269 3.556994 4.898071 11.383597 2.705870 40 H 7.565889 5.763474 5.182577 15.000249 4.704875 41 H 7.498181 5.183097 5.600944 13.838215 4.699005 42 H 6.375135 3.221530 2.147717 13.011093 3.913943 43 H 3.347980 7.278397 8.620442 7.726033 5.746743 44 H 7.231651 2.096506 2.143625 12.286177 4.891619 45 H 4.093628 8.313307 9.966649 5.620306 7.049280 46 H 2.434546 6.011686 8.165362 5.639197 4.812371 47 H 5.827070 9.776208 11.615180 3.481901 8.842568 48 H 4.825738 7.930036 10.131637 3.483991 7.206162 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389902 5.858008 4.258090 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124048 21 C 4.792729 2.523679 3.431077 5.994750 5.372742 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528274 6.988321 5.287378 3.573092 25 C 5.581919 3.463107 3.999901 6.490964 6.154756 26 C 6.146770 6.635927 8.274186 6.575662 4.716038 27 C 5.187957 5.823429 7.003798 5.292694 4.105375 28 C 7.332083 7.776323 9.373385 7.633562 5.959289 29 C 6.545842 7.093224 8.268655 6.555639 5.487093 30 C 7.507947 7.980723 9.375634 7.629160 6.285987 31 C 8.879505 9.308844 10.672514 8.926969 7.694594 32 H 1.090641 2.805694 2.628630 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164078 2.621309 34 H 2.715228 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155422 3.522552 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431712 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652005 6.463824 41 H 5.584106 5.719305 3.413944 5.321582 6.972911 42 H 4.942927 2.859631 3.754556 6.230478 5.511266 43 H 4.934081 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009792 45 H 6.334676 6.778894 8.536799 6.902036 4.844268 46 H 4.531228 5.256046 6.165899 4.509331 3.695564 47 H 8.270656 8.661518 10.351786 8.615392 6.853900 48 H 7.004953 7.550324 8.521475 6.865167 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185163 6.825058 4.135122 4.807207 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080082 25 C 4.523831 4.143242 7.337624 5.119454 4.774762 26 C 9.087278 9.062015 2.503305 10.448241 10.429215 27 C 8.077985 7.488743 2.473292 9.367050 8.854535 28 C 10.277130 10.048686 3.768772 11.628327 11.426179 29 C 9.392897 8.650047 3.749521 10.663367 10.002917 30 C 10.419166 9.869254 4.258906 11.731107 11.237904 31 C 11.761242 11.082807 5.685944 13.057178 12.439402 32 H 2.761581 3.824062 4.306196 3.977804 4.789454 33 H 4.117272 4.454049 3.617668 5.440106 5.704796 34 H 2.947996 4.202087 4.637297 4.235028 5.204269 35 H 4.566873 3.786209 4.039148 5.583880 4.947038 36 H 3.394652 2.931280 5.316834 4.169761 3.784819 37 H 4.568018 4.564957 4.303040 5.521098 5.514580 38 H 3.952273 2.851352 4.887854 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694970 7.053574 4.010629 5.209781 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392087 4.657556 8.076702 5.859170 5.171172 45 H 9.207921 9.452219 2.733507 10.575139 10.796884 46 H 7.318931 6.535606 2.657481 8.560205 7.886827 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732036 8.733670 4.614226 10.944494 10.048945 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878578 2.532867 9.734273 0.000000 25 C 2.085930 7.652773 5.207254 8.105101 0.000000 26 C 8.906061 3.021466 11.032090 1.398743 9.206075 27 C 8.104372 3.763967 9.682222 1.398494 7.991898 28 C 9.983142 4.400942 12.126402 2.417226 10.079470 29 C 9.272604 4.943520 10.907279 2.417658 8.979586 30 C 10.153710 5.204283 12.074607 2.792577 9.980231 31 C 11.406185 6.607973 13.338696 4.219634 11.089598 32 H 4.768568 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776885 6.089426 4.642014 3.879258 34 H 2.643291 4.396710 5.189317 5.919739 4.126105 35 H 6.313289 4.840973 5.711874 4.818384 6.491321 36 H 5.974599 5.788528 4.304079 6.340357 6.423948 37 H 6.864766 4.694048 5.912775 5.331809 7.509857 38 H 3.744701 5.587410 5.047727 5.585459 3.223567 39 H 4.672184 7.181952 3.363874 7.314764 4.223450 40 H 4.584976 8.497379 2.156069 9.953545 5.815332 41 H 5.640008 9.352901 2.136454 9.738871 5.285545 42 H 1.077141 6.814442 4.892897 8.220883 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436306 44 H 3.126614 8.501058 5.733565 8.715816 1.076988 45 H 9.008634 2.724177 11.278828 2.156086 9.527891 46 H 7.515232 4.023431 8.777869 2.138730 7.299220 47 H 10.822129 5.060444 13.114495 3.397066 10.976557 48 H 9.635641 5.881501 11.055418 3.397676 9.127198 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114936 8.060054 7.489070 8.365824 33 H 5.695712 4.976483 6.799529 6.207603 7.024775 34 H 6.917451 6.425252 8.151044 7.736710 8.517259 35 H 6.166105 4.570980 7.090868 5.751036 6.917362 36 H 7.647262 6.265175 8.686719 7.492937 8.623365 37 H 6.512471 5.468168 7.586727 6.707484 7.675704 38 H 6.887037 5.273190 7.747542 6.349471 7.517194 39 H 8.693800 6.914008 9.572503 7.983096 9.260646 40 H 11.119434 10.200985 12.348086 11.524667 12.538538 41 H 11.113132 9.380814 12.035427 10.449415 11.737685 42 H 9.182986 8.602500 10.339676 9.826354 10.637057 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819657 8.462150 10.591196 9.341064 10.375157 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341729 3.322684 0.000000 34 H 9.886200 2.565254 1.773228 0.000000 35 H 8.152847 3.051509 4.234167 4.681991 0.000000 36 H 9.892023 2.505136 4.715656 4.516773 1.771068 37 H 8.973439 2.479929 4.891426 4.823017 1.768440 38 H 8.687988 4.021713 2.538027 3.479886 3.448039 39 H 10.405959 4.269855 4.487346 4.652022 3.446318 40 H 13.891122 4.515133 6.118417 4.702040 6.468377 41 H 12.874677 5.757677 6.553064 6.206235 5.492550 42 H 11.935946 4.685964 3.633570 2.541752 6.704944 43 H 6.618128 5.157119 4.593349 5.157133 5.899030 44 H 11.396497 6.843621 4.766000 5.174036 7.100778 45 H 4.570972 6.836607 5.865847 6.895584 6.650216 46 H 4.586522 5.539875 4.524852 5.958693 3.686550 47 H 2.666467 8.938910 7.668180 8.969827 8.116811 48 H 2.667200 8.010819 6.718755 8.293274 5.949861 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789101 0.000000 39 H 3.046412 4.599159 2.390656 0.000000 40 H 4.994812 6.192375 5.970175 4.938495 0.000000 41 H 4.430768 6.196509 4.715914 2.495081 4.285203 42 H 6.209644 6.989640 4.556366 5.338332 4.225032 43 H 6.830799 5.667518 6.562437 8.233632 9.334849 44 H 7.100690 8.264437 3.741260 4.581385 6.583570 45 H 7.981683 6.759174 7.385355 9.195619 11.159103 46 H 5.409166 4.819025 4.404676 5.906515 9.444262 47 H 9.681142 8.514744 8.760339 10.623424 13.249251 48 H 7.714050 7.088324 6.465687 7.962735 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482557 4.154860 9.288148 0.000000 45 H 11.553777 9.165592 2.252285 10.218985 0.000000 46 H 8.366586 8.073570 4.772864 7.742014 4.281010 47 H 13.082165 11.133672 4.696172 11.496046 2.449883 48 H 10.389576 10.275608 6.323406 9.379103 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952429772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554189179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000691 -0.000003322 -0.000001946 2 9 0.000000395 -0.000003657 -0.000001144 3 9 0.000000374 -0.000000270 -0.000000838 4 8 -0.000000137 0.000001211 0.000000723 5 7 -0.000000712 -0.000001923 0.000003089 6 7 0.000000279 0.000000240 -0.000001517 7 7 -0.000000917 -0.000000367 0.000004022 8 7 -0.000001343 -0.000002695 0.000005216 9 7 -0.000000278 0.000005379 0.000000863 10 6 0.000000199 -0.000000102 -0.000000246 11 6 0.000000459 -0.000000725 -0.000001998 12 6 -0.000000354 -0.000001867 0.000001305 13 6 -0.000000036 -0.000000436 0.000000022 14 6 0.000000790 0.000000996 -0.000003408 15 6 0.000000420 -0.000001112 -0.000001847 16 6 0.000000055 -0.000002072 -0.000000827 17 6 -0.000000074 0.000001333 -0.000000122 18 6 0.000000265 -0.000000607 -0.000001248 19 6 0.000000653 -0.000001971 -0.000000860 20 6 0.000000006 0.000001396 -0.000000256 21 6 -0.000000868 -0.000002935 0.000003782 22 6 0.000000472 -0.000002551 -0.000001598 23 6 -0.000000104 -0.000000370 -0.000000756 24 6 0.000000224 0.000000704 -0.000000760 25 6 -0.000001210 -0.000000495 0.000005375 26 6 0.000000250 0.000000013 -0.000000695 27 6 0.000000101 0.000002640 -0.000000590 28 6 0.000000197 0.000001269 -0.000000426 29 6 -0.000000141 0.000003836 0.000000031 30 6 -0.000000074 0.000003126 0.000000015 31 6 -0.000000566 0.000004460 0.000000605 32 1 0.000000655 -0.000001943 -0.000002602 33 1 -0.000000388 -0.000001686 0.000001775 34 1 -0.000000058 -0.000003380 0.000000679 35 1 0.000000619 0.000002290 -0.000002724 36 1 0.000000843 0.000001361 -0.000003422 37 1 0.000001119 0.000000752 -0.000004669 38 1 -0.000000576 0.000001489 0.000001956 39 1 -0.000000146 0.000002662 0.000000324 40 1 0.000000401 -0.000003333 -0.000001389 41 1 -0.000000066 0.000002699 -0.000000087 42 1 -0.000000518 -0.000004545 0.000002978 43 1 0.000000518 -0.000003496 -0.000001608 44 1 -0.000001563 0.000000344 0.000006344 45 1 0.000000347 -0.000001451 -0.000001231 46 1 0.000000016 0.000003118 -0.000000343 47 1 0.000000059 0.000000697 -0.000000408 48 1 -0.000000277 0.000005296 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000061 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= -4.50D-11 DEPred=-1.63D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.70836214D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000043 0.000004 NO Predicted change in Energy=-1.800694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575580 2.602845 2 9 0 -3.555521 -0.939211 1.736259 3 9 0 -6.925955 -0.954100 -1.501485 4 8 0 -0.782206 0.310148 -1.217506 5 7 0 -2.177676 1.986196 0.806243 6 7 0 1.561677 -1.046284 0.238707 7 7 0 -1.968592 2.726230 -0.303377 8 7 0 -3.789748 3.459416 0.799843 9 7 0 8.652823 0.785357 -1.743777 10 6 0 -1.501967 -0.187014 -0.117407 11 6 0 -0.865042 -1.549567 0.272168 12 6 0 -1.372003 0.812384 1.051571 13 6 0 -2.968246 -0.396564 -0.486173 14 6 0 -0.773319 -2.476903 -0.936302 15 6 0 0.490032 -1.368813 0.889340 16 6 0 -3.929120 -0.765155 0.447852 17 6 0 -3.408111 -0.224604 -1.795767 18 6 0 2.653998 -0.937595 1.067522 19 6 0 -5.261120 -0.958825 0.142346 20 6 0 -4.735913 -0.409044 -2.155709 21 6 0 -3.272580 2.426759 1.439586 22 6 0 2.394062 -1.187710 2.387596 23 6 0 -5.639506 -0.773212 -1.175265 24 6 0 3.949914 -0.572970 0.485799 25 6 0 -2.960323 3.596861 -0.258785 26 6 0 5.119907 -0.547952 1.251940 27 6 0 4.023281 -0.240697 -0.870667 28 6 0 6.329639 -0.198263 0.684509 29 6 0 5.228550 0.109709 -1.449172 30 6 0 6.390555 0.133353 -0.673023 31 6 0 7.638651 0.493259 -1.263968 32 1 0 -1.521597 -1.989182 1.023947 33 1 0 -0.327898 1.109801 1.131725 34 1 0 -1.694878 0.379520 1.993346 35 1 0 -0.095307 -2.053733 -1.672947 36 1 0 -1.753097 -2.610032 -1.391974 37 1 0 -0.396275 -3.451814 -0.632673 38 1 0 -1.016357 1.248827 -1.307189 39 1 0 -2.679272 0.054726 -2.541712 40 1 0 -5.972491 -1.239962 0.903171 41 1 0 -5.070490 -0.274781 -3.173320 42 1 0 -3.641633 1.975382 2.345285 43 1 0 3.068412 -1.165613 3.226094 44 1 0 -3.080736 4.355182 -1.014002 45 1 0 5.090449 -0.809603 2.300157 46 1 0 3.118799 -0.260860 -1.459967 47 1 0 7.229058 -0.182728 1.282660 48 1 0 5.277292 0.366077 -2.497566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524672 4.239918 6.278903 0.000000 5 N 4.943223 3.364728 6.042938 2.975236 0.000000 6 N 2.557741 5.332902 8.664678 3.074776 4.847761 7 N 5.856291 4.484854 6.289335 2.842638 1.350046 8 N 7.009563 4.503294 5.883114 4.799260 2.183849 9 N 9.330413 12.811263 15.677459 9.461635 11.191261 10 C 3.789580 2.866873 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546211 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245426 9.918446 4.311115 5.653485 19 C 6.516561 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349761 4.126653 4.588563 21 C 5.786580 3.390845 5.781631 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032794 5.785771 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617699 11.062508 5.106281 6.648261 25 C 6.974695 4.991033 6.162936 4.057810 2.083522 26 C 4.695919 8.697741 12.363215 6.455187 7.737911 27 C 4.961599 8.045013 10.990571 4.849374 6.798746 28 C 6.066681 9.968529 13.455877 7.379328 8.784138 29 C 6.276377 9.402506 12.201082 6.018557 7.966196 30 C 6.750103 10.289775 13.386498 7.195569 8.890210 31 C 8.173335 11.677449 14.638271 8.422975 10.142726 32 H 2.790246 2.397223 6.054444 3.295107 4.035030 33 H 3.243304 3.870589 7.397826 2.522841 2.072603 34 H 3.182721 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983766 6.920718 2.503436 5.177226 36 H 4.821986 3.978218 5.432546 3.082292 5.112508 37 H 3.909387 4.680369 7.044865 3.826661 5.900493 38 H 5.133771 4.527410 6.309832 0.971590 2.521699 39 H 6.389512 4.478477 4.487106 2.327578 3.897560 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180788 2.588292 4.749393 5.414546 42 H 5.646883 2.978788 5.845193 4.862387 2.124133 43 H 2.443595 6.793185 11.058124 6.062237 6.581111 44 H 7.928733 5.984978 6.573570 4.656925 3.121042 45 H 4.426277 8.665309 12.604258 6.936560 7.929307 46 H 4.887393 7.431189 10.068732 3.950022 6.183656 47 H 6.765477 10.820590 14.446829 8.406789 9.665291 48 H 7.096329 9.881682 12.314799 6.193480 8.313632 6 7 8 9 10 6 N 0.000000 7 N 5.195046 0.000000 8 N 7.018116 2.251947 0.000000 9 N 7.587457 10.892942 12.978373 0.000000 10 C 3.201730 2.956233 4.401334 10.330070 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566773 2.419629 3.593833 10.407297 1.543436 13 C 4.633334 3.283985 4.146961 11.748520 1.526391 14 C 2.979853 5.376046 6.881347 10.007322 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501966 4.074037 4.241500 12.865171 2.558287 17 C 5.432590 3.606502 4.522703 12.103257 2.540017 18 C 1.375469 6.055685 7.805589 6.845281 4.386283 19 C 6.824037 4.961757 4.702987 14.149114 3.846347 20 C 6.767492 4.573745 4.959385 13.448217 3.829148 21 C 6.072411 2.197268 1.320270 12.451635 3.520100 22 C 2.308807 6.449264 7.896597 7.754568 4.738721 23 C 7.343768 5.146057 5.023724 14.388295 4.310675 24 C 2.447194 6.821747 8.732762 5.378979 5.498712 25 C 6.500368 1.320424 1.351861 12.040553 4.057647 26 C 3.733093 7.961538 9.779844 4.820117 6.771603 27 C 2.817655 6.710217 8.804820 4.821593 5.576617 28 C 4.863265 8.853768 10.760758 3.501609 7.872564 29 C 4.198954 7.743247 9.879691 3.502704 6.867424 30 C 5.053797 8.759850 10.810670 2.586403 7.918539 31 C 6.446537 9.909995 11.986062 1.159346 9.237330 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002778 2.713713 4.197051 9.435419 2.149534 34 H 3.964444 3.294982 3.911354 11.009346 2.193959 35 H 2.723045 5.313470 7.082259 9.197566 2.807675 36 H 4.011503 5.450429 6.766847 10.951511 2.749292 37 H 3.221716 6.383482 7.831530 10.053574 3.485251 38 H 3.782008 2.024131 4.125286 9.690121 1.926924 39 H 5.189277 3.556985 4.898067 11.383623 2.705870 40 H 7.565891 5.763475 5.182586 15.000268 4.704876 41 H 7.498185 5.183089 5.600942 13.838236 4.699006 42 H 6.375152 3.221530 2.147717 13.011158 3.913947 43 H 3.347980 7.278394 8.620438 7.726031 5.746741 44 H 7.231674 2.096506 2.143625 12.286278 4.891619 45 H 4.093632 8.313276 9.966612 5.620303 7.049269 46 H 2.434546 6.011817 8.165489 5.639197 4.812421 47 H 5.827073 9.776212 11.615180 3.481899 8.842568 48 H 4.825739 7.930171 10.131775 3.483992 7.206207 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858013 4.258085 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468623 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495274 24 C 4.917640 5.528301 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146772 6.635930 8.274187 6.575665 4.716040 27 C 5.187959 5.823493 7.003826 5.292665 4.105377 28 C 7.332086 7.776338 9.373392 7.633560 5.959291 29 C 6.545844 7.093291 8.268684 6.555611 5.487095 30 C 7.507949 7.980766 9.375653 7.629144 6.285988 31 C 8.879507 9.308891 10.672535 8.926951 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522559 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216872 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511268 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778871 8.536791 6.902053 4.844270 46 H 4.531230 5.256137 6.165938 4.509285 3.695567 47 H 8.270659 8.661519 10.351787 8.615397 6.853902 48 H 7.004954 7.550410 8.521515 6.865127 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185165 6.825074 4.135130 4.807210 22 C 6.627503 7.217569 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711513 1.466544 9.225507 9.080090 25 C 4.523835 4.143238 7.337642 5.119457 4.774758 26 C 9.087279 9.062017 2.503306 10.448241 10.429217 27 C 8.078009 7.488769 2.473293 9.367070 8.854556 28 C 10.277135 10.048693 3.768772 11.628331 11.426186 29 C 9.392923 8.650075 3.749522 10.663389 10.002941 30 C 10.419183 9.869272 4.258906 11.731121 11.237920 31 C 11.761261 11.082828 5.685943 13.057195 12.439421 32 H 2.761576 3.824063 4.306196 3.977800 4.789455 33 H 4.117273 4.454049 3.617687 5.440106 5.704797 34 H 2.947995 4.202084 4.637312 4.235026 5.204266 35 H 4.566875 3.786221 4.039136 5.583881 4.947049 36 H 3.394644 2.931278 5.316828 4.169754 3.784816 37 H 4.568005 4.564957 4.303037 5.521084 5.514576 38 H 3.952275 2.851349 4.887863 4.999288 4.159762 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694974 7.053587 4.010642 5.209788 43 H 7.539526 8.249239 2.209788 8.884445 9.510189 44 H 5.392089 4.657550 8.076720 5.859171 5.171166 45 H 9.207912 9.452213 2.733507 10.575130 10.796878 46 H 7.318965 6.535642 2.657482 8.560233 7.886857 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732070 8.733707 4.614226 10.944525 10.048978 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878611 2.532867 9.734281 0.000000 25 C 2.085930 7.652771 5.207254 8.105139 0.000000 26 C 8.906063 3.021463 11.032092 1.398743 9.206079 27 C 8.104454 3.763969 9.682243 1.398495 7.991995 28 C 9.983160 4.400940 12.126408 2.417226 10.079493 29 C 9.272694 4.943522 10.907302 2.417659 8.979694 30 C 10.153768 5.204282 12.074622 2.792577 9.980301 31 C 11.406251 6.607972 13.338713 4.219634 11.089679 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240418 3.776882 6.089427 4.642049 3.879259 34 H 2.643290 4.396711 5.189314 5.919765 4.126104 35 H 6.313299 4.840967 5.711880 4.818367 6.491332 36 H 5.974599 5.788530 4.304074 6.340346 6.423943 37 H 6.864766 4.694057 5.912765 5.331799 7.509857 38 H 3.744708 5.587406 5.047728 5.585481 3.223573 39 H 4.672182 7.181952 3.363874 7.314775 4.223442 40 H 4.584987 8.497379 2.156068 9.953552 5.815337 41 H 5.640009 9.352901 2.136455 9.738879 5.285540 42 H 1.077141 6.814437 4.892907 8.220911 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501055 5.733563 8.715855 1.076988 45 H 9.008600 2.724172 11.278822 2.156087 9.527856 46 H 7.515346 4.023435 8.777897 2.138731 7.299354 47 H 10.822128 5.060441 13.114497 3.397067 10.976559 48 H 9.635760 5.881503 11.055449 3.397677 9.127344 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695716 4.976563 6.799547 6.207683 7.024826 34 H 6.917455 6.425308 8.151059 7.736768 8.517297 35 H 6.166101 4.570944 7.090861 5.751001 6.917341 36 H 7.647264 6.265146 8.686716 7.492907 8.623347 37 H 6.512484 5.468125 7.586731 6.707442 7.675683 38 H 6.887038 5.273252 7.747554 6.349537 7.517233 39 H 8.693803 6.914035 9.572511 7.983127 9.260666 40 H 11.119434 10.201004 12.348091 11.524689 12.538552 41 H 11.113134 9.380834 12.035433 10.449437 11.737700 42 H 9.182985 8.602573 10.339689 9.826433 10.637107 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819662 8.462252 10.591221 9.341180 10.375233 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341785 3.322684 0.000000 34 H 9.886242 2.565250 1.773227 0.000000 35 H 8.152824 3.051509 4.234174 4.681992 0.000000 36 H 9.892003 2.505139 4.715655 4.516769 1.771068 37 H 8.973415 2.479926 4.891432 4.823014 1.768440 38 H 8.688033 4.021711 2.538032 3.479887 3.448045 39 H 10.405982 4.269859 4.487346 4.652018 3.446335 40 H 13.891138 4.515128 6.118418 4.702039 6.468377 41 H 12.874694 5.757679 6.553065 6.206231 5.492562 42 H 11.936004 4.685964 3.633565 2.541750 6.704953 43 H 6.618127 5.157121 4.593344 5.157134 5.899024 44 H 11.396586 6.843618 4.766001 5.174035 7.100788 45 H 4.570971 6.836612 5.865819 6.895564 6.650224 46 H 4.586521 5.539873 4.524964 5.958770 3.686493 47 H 2.666466 8.938913 7.668181 8.969829 8.116810 48 H 2.667199 8.010817 6.718857 8.293348 5.949815 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789102 0.000000 39 H 3.046413 4.599166 2.390650 0.000000 40 H 4.994804 6.192357 5.970177 4.938494 0.000000 41 H 4.430766 6.196508 4.715911 2.495081 4.285203 42 H 6.209646 6.989638 4.556371 5.338333 4.225048 43 H 6.830802 5.667527 6.562432 8.233631 9.334850 44 H 7.100683 8.264438 3.741265 4.581374 6.583573 45 H 7.981698 6.759210 7.385334 9.195614 11.159095 46 H 5.409122 4.818957 4.404771 5.906554 9.444289 47 H 9.681146 8.514760 8.760339 10.623427 13.249251 48 H 7.714009 7.088264 6.465776 7.962775 11.861787 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391718 7.460990 0.000000 44 H 5.482548 4.154861 9.288144 0.000000 45 H 11.553773 9.165557 2.252273 10.218949 0.000000 46 H 8.366613 8.073670 4.772870 7.742154 4.281011 47 H 13.082168 11.133667 4.696166 11.496049 2.449882 48 H 10.389607 10.275714 6.323410 9.379261 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939052441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540811982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000550 -0.000003479 -0.000002270 2 9 0.000000333 -0.000003685 -0.000000879 3 9 0.000000084 -0.000000314 -0.000000972 4 8 -0.000000244 0.000001665 0.000000493 5 7 -0.000000608 -0.000001925 0.000002987 6 7 0.000000414 0.000000171 -0.000001248 7 7 -0.000001082 -0.000000122 0.000004075 8 7 -0.000001011 -0.000002132 0.000005042 9 7 -0.000000508 0.000005492 0.000000904 10 6 -0.000000188 -0.000000636 0.000000185 11 6 0.000000569 -0.000000641 -0.000002003 12 6 -0.000000182 -0.000002057 0.000001367 13 6 0.000000223 -0.000000254 -0.000000614 14 6 0.000000776 0.000001098 -0.000003177 15 6 0.000000519 -0.000001051 -0.000001746 16 6 0.000000419 -0.000001898 -0.000000730 17 6 0.000000012 0.000001343 0.000000077 18 6 0.000000410 -0.000000566 -0.000001315 19 6 -0.000000077 -0.000002072 -0.000001139 20 6 -0.000000003 0.000001360 -0.000000195 21 6 -0.000000767 -0.000003352 0.000003530 22 6 0.000000492 -0.000002483 -0.000001660 23 6 0.000000516 -0.000000243 -0.000000609 24 6 0.000000119 0.000000653 -0.000000899 25 6 -0.000001435 -0.000000830 0.000005272 26 6 0.000000166 0.000000015 -0.000000999 27 6 -0.000000102 0.000002573 -0.000000113 28 6 -0.000000077 0.000001182 -0.000000364 29 6 -0.000000137 0.000003840 0.000000114 30 6 -0.000000160 0.000003174 0.000000129 31 6 0.000000125 0.000004377 0.000000385 32 1 0.000000742 -0.000001991 -0.000002557 33 1 -0.000000347 -0.000001721 0.000001645 34 1 -0.000000106 -0.000003381 0.000000815 35 1 0.000000589 0.000002332 -0.000002745 36 1 0.000000772 0.000001323 -0.000003468 37 1 0.000001147 0.000000741 -0.000004697 38 1 -0.000000469 0.000001486 0.000001912 39 1 -0.000000171 0.000002611 0.000000335 40 1 0.000000473 -0.000003337 -0.000001301 41 1 -0.000000083 0.000002690 0.000000031 42 1 -0.000000735 -0.000004574 0.000003189 43 1 0.000000489 -0.000003432 -0.000001640 44 1 -0.000001603 0.000000347 0.000006437 45 1 0.000000337 -0.000001486 -0.000001178 46 1 -0.000000031 0.000003129 -0.000000369 47 1 0.000000106 0.000000703 -0.000000433 48 1 -0.000000255 0.000005360 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006437 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000069 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= 1.59D-11 DEPred=-1.80D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.59701265D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004410 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.952887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575618 2.602849 2 9 0 -3.555522 -0.939180 1.736271 3 9 0 -6.925960 -0.954079 -1.501470 4 8 0 -0.782201 0.310117 -1.217515 5 7 0 -2.177648 1.986195 0.806219 6 7 0 1.561670 -1.046295 0.238715 7 7 0 -1.968556 2.726218 -0.303408 8 7 0 -3.789708 3.459429 0.799803 9 7 0 8.652790 0.785438 -1.743770 10 6 0 -1.501964 -0.187031 -0.117409 11 6 0 -0.865048 -1.549584 0.272177 12 6 0 -1.371986 0.812378 1.051558 13 6 0 -2.968244 -0.396571 -0.486171 14 6 0 -0.773333 -2.476932 -0.936284 15 6 0 0.490028 -1.368834 0.889347 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408108 -0.224625 -1.795766 18 6 0 2.653993 -0.937612 1.067529 19 6 0 -5.261123 -0.958799 0.142361 20 6 0 -4.735914 -0.409056 -2.155703 21 6 0 -3.272550 2.426773 1.439555 22 6 0 2.394061 -1.187741 2.387600 23 6 0 -5.639509 -0.773201 -1.175253 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960282 3.596857 -0.258825 26 6 0 5.119909 -0.548008 1.251929 27 6 0 4.023254 -0.240626 -0.870643 28 6 0 6.329636 -0.198300 0.684500 29 6 0 5.228517 0.109801 -1.449148 30 6 0 6.390534 0.133391 -0.673015 31 6 0 7.638625 0.493319 -1.263960 32 1 0 -1.521604 -1.989189 1.023962 33 1 0 -0.327878 1.109785 1.131704 34 1 0 -1.694862 0.379528 1.993340 35 1 0 -0.095328 -2.053768 -1.672938 36 1 0 -1.753115 -2.610066 -1.391948 37 1 0 -0.396286 -3.451840 -0.632649 38 1 0 -1.016343 1.248797 -1.307203 39 1 0 -2.679267 0.054687 -2.541715 40 1 0 -5.972496 -1.239917 0.903191 41 1 0 -5.070491 -0.274804 -3.173315 42 1 0 -3.641611 1.975407 2.345258 43 1 0 3.068412 -1.165644 3.226098 44 1 0 -3.080686 4.355173 -1.014049 45 1 0 5.090464 -0.809720 2.300132 46 1 0 3.118761 -0.260748 -1.459930 47 1 0 7.229064 -0.182808 1.282637 48 1 0 5.277246 0.366227 -2.497528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524684 4.239918 6.278900 0.000000 5 N 4.943244 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074767 4.847737 7 N 5.856311 4.484851 6.289339 2.842635 1.350046 8 N 7.009585 4.503286 5.883111 4.799253 2.183849 9 N 9.330414 12.811241 15.677439 9.461604 11.191187 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155522 7.802878 2.979314 4.287146 16 C 5.207236 1.352726 3.580033 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245422 9.918444 4.311112 5.653467 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786603 3.390833 5.781625 4.212136 1.339416 22 C 1.711089 5.990288 10.101596 5.032800 5.785772 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062501 5.106268 6.648225 25 C 6.974716 4.991027 6.162937 4.057805 2.083522 26 C 4.695920 8.697742 12.363214 6.455187 7.737906 27 C 4.961596 8.044988 10.990552 4.849334 6.798660 28 C 6.066682 9.968524 13.455872 7.379321 8.784117 29 C 6.276375 9.402479 12.201061 6.018515 7.966105 30 C 6.750103 10.289758 13.386484 7.195544 8.890150 31 C 8.173335 11.677430 14.638255 8.422947 10.142659 32 H 2.790241 2.397233 6.054446 3.295109 4.035031 33 H 3.243327 3.870588 7.397826 2.522838 2.072604 34 H 3.182739 2.295024 6.430909 3.338766 2.055169 35 H 4.383060 4.983770 6.920712 2.503429 5.177217 36 H 4.821976 3.978226 5.432552 3.082299 5.112512 37 H 3.909367 4.680386 7.044877 3.826659 5.900493 38 H 5.133785 4.527407 6.309832 0.971590 2.521693 39 H 6.389515 4.478478 4.487105 2.327576 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981773 41 H 8.296693 5.180788 2.588291 4.749391 5.414549 42 H 5.646907 2.978774 5.845182 4.862382 2.124134 43 H 2.443596 6.793186 11.058125 6.062243 6.581113 44 H 7.928754 5.984973 6.573573 4.656920 3.121043 45 H 4.426280 8.665320 12.604264 6.936575 7.929336 46 H 4.887388 7.431153 10.068707 3.949957 6.183538 47 H 6.765480 10.820591 14.446828 8.406790 9.665288 48 H 7.096326 9.881646 12.314770 6.193422 8.313512 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892854 12.978280 0.000000 10 C 3.201720 2.956234 4.401331 10.330042 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407244 1.543436 13 C 4.633327 3.283989 4.146958 11.748495 1.526391 14 C 2.979863 5.376045 6.881344 10.007342 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501962 4.074038 4.241493 12.865148 2.558287 17 C 5.432583 3.606510 4.522704 12.103231 2.540016 18 C 1.375468 6.055665 7.805570 6.845281 4.386277 19 C 6.824035 4.961759 4.702981 14.149093 3.846347 20 C 6.767487 4.573752 4.959385 13.448193 3.829147 21 C 6.072389 2.197268 1.320271 12.451558 3.520097 22 C 2.308807 6.449265 7.896599 7.754570 4.738723 23 C 7.343764 5.146060 5.023720 14.388273 4.310674 24 C 2.447192 6.821707 8.732723 5.378979 5.498698 25 C 6.500343 1.320424 1.351861 12.040456 4.057646 26 C 3.733090 7.961531 9.779839 4.820118 6.771602 27 C 2.817654 6.710119 8.804724 4.821594 5.576582 28 C 4.863262 8.853742 10.760734 3.501611 7.872556 29 C 4.198953 7.743141 9.879584 3.502704 6.867388 30 C 5.053795 8.759781 10.810599 2.586403 7.918516 31 C 6.446536 9.909915 11.985980 1.159346 9.237306 32 H 3.318469 4.919017 5.906097 10.903082 2.133281 33 H 3.002749 2.713711 4.197053 9.435357 2.149533 34 H 3.964427 3.294983 3.911356 11.009299 2.193960 35 H 2.723061 5.313461 7.082248 9.197591 2.807669 36 H 4.011513 5.450437 6.766850 10.951533 2.749296 37 H 3.221725 6.383481 7.831530 10.053601 3.485251 38 H 3.781992 2.024126 4.125278 9.690069 1.926925 39 H 5.189268 3.556994 4.898070 11.383595 2.705870 40 H 7.565889 5.763474 5.182577 15.000249 4.704875 41 H 7.498180 5.183097 5.600944 13.838213 4.699005 42 H 6.375134 3.221530 2.147717 13.011090 3.913943 43 H 3.347980 7.278396 8.620441 7.726033 5.746743 44 H 7.231649 2.096506 2.143625 12.286170 4.891619 45 H 4.093628 8.313305 9.966648 5.620306 7.049280 46 H 2.434546 6.011681 8.165357 5.639197 4.812369 47 H 5.827070 9.776206 11.615178 3.481901 8.842568 48 H 4.825738 7.930029 10.131630 3.483991 7.206160 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389901 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858855 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161345 6.495274 24 C 4.917639 5.528272 6.988321 5.287379 3.573092 25 C 5.581919 3.463107 3.999901 6.490963 6.154756 26 C 6.146770 6.635926 8.274185 6.575662 4.716038 27 C 5.187957 5.823426 7.003797 5.292695 4.105374 28 C 7.332083 7.776322 9.373385 7.633562 5.959289 29 C 6.545842 7.093222 8.268653 6.555640 5.487093 30 C 7.507947 7.980721 9.375633 7.629161 6.285987 31 C 8.879505 9.308842 10.672512 8.926970 7.694594 32 H 1.090641 2.805695 2.628631 2.154152 2.109414 33 H 2.845976 1.088594 3.443567 4.164078 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155422 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652006 6.463825 41 H 5.584106 5.719305 3.413944 5.321583 6.972911 42 H 4.942927 2.859631 3.754555 6.230478 5.511267 43 H 4.934081 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334676 6.778894 8.536799 6.902036 4.844268 46 H 4.531228 5.256043 6.165897 4.509332 3.695564 47 H 8.270656 8.661516 10.351786 8.615392 6.853900 48 H 7.004953 7.550321 8.521474 6.865168 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185162 6.825057 4.135121 4.807207 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523832 4.143242 7.337622 5.119455 4.774762 26 C 9.087278 9.062015 2.503305 10.448241 10.429214 27 C 8.077984 7.488742 2.473292 9.367049 8.854533 28 C 10.277130 10.048685 3.768772 11.628326 11.426178 29 C 9.392896 8.650046 3.749521 10.663366 10.002915 30 C 10.419166 9.869253 4.258906 11.731106 11.237903 31 C 11.761241 11.082805 5.685944 13.057178 12.439401 32 H 2.761581 3.824062 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617666 5.440106 5.704796 34 H 2.947996 4.202087 4.637297 4.235029 5.204269 35 H 4.566873 3.786208 4.039149 5.583880 4.947038 36 H 3.394652 2.931280 5.316834 4.169762 3.784820 37 H 4.568019 4.564957 4.303040 5.521099 5.514580 38 H 3.952273 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694969 7.053573 4.010628 5.209780 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392087 4.657556 8.076700 5.859171 5.171173 45 H 9.207921 9.452219 2.733507 10.575139 10.796884 46 H 7.318929 6.535604 2.657480 8.560203 7.886826 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732034 8.733668 4.614226 10.944493 10.048944 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878576 2.532867 9.734272 0.000000 25 C 2.085930 7.652772 5.207255 8.105098 0.000000 26 C 8.906060 3.021466 11.032090 1.398743 9.206072 27 C 8.104368 3.763967 9.682221 1.398494 7.991893 28 C 9.983140 4.400943 12.126402 2.417226 10.079466 29 C 9.272600 4.943520 10.907278 2.417658 8.979580 30 C 10.153707 5.204283 12.074606 2.792577 9.980226 31 C 11.406182 6.607973 13.338695 4.219634 11.089592 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776884 6.089426 4.642012 3.879258 34 H 2.643291 4.396710 5.189317 5.919738 4.126105 35 H 6.313288 4.840974 5.711873 4.818385 6.491320 36 H 5.974599 5.788528 4.304079 6.340357 6.423948 37 H 6.864766 4.694048 5.912776 5.331810 7.509856 38 H 3.744700 5.587410 5.047728 5.585458 3.223566 39 H 4.672183 7.181952 3.363874 7.314763 4.223450 40 H 4.584976 8.497380 2.156069 9.953545 5.815333 41 H 5.640007 9.352901 2.136454 9.738870 5.285545 42 H 1.077141 6.814442 4.892896 8.220882 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436305 44 H 3.126614 8.501057 5.733566 8.715812 1.076988 45 H 9.008634 2.724177 11.278828 2.156086 9.527890 46 H 7.515228 4.023431 8.777867 2.138730 7.299214 47 H 10.822128 5.060444 13.114495 3.397066 10.976554 48 H 9.635636 5.881500 11.055417 3.397676 9.127191 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695711 4.976480 6.799527 6.207600 7.024772 34 H 6.917450 6.425250 8.151043 7.736708 8.517257 35 H 6.166105 4.570982 7.090869 5.751038 6.917363 36 H 7.647262 6.265176 8.686720 7.492939 8.623366 37 H 6.512472 5.468169 7.586727 6.707486 7.675705 38 H 6.887036 5.273187 7.747540 6.349468 7.517191 39 H 8.693799 6.914006 9.572502 7.983095 9.260645 40 H 11.119434 10.200984 12.348086 11.524666 12.538537 41 H 11.113131 9.380813 12.035426 10.449413 11.737684 42 H 9.182985 8.602498 10.339675 9.826351 10.637055 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819654 8.462145 10.591192 9.341058 10.375152 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341727 3.322684 0.000000 34 H 9.886199 2.565254 1.773228 0.000000 35 H 8.152848 3.051509 4.234166 4.681991 0.000000 36 H 9.892024 2.505136 4.715656 4.516773 1.771068 37 H 8.973440 2.479929 4.891426 4.823018 1.768440 38 H 8.687985 4.021713 2.538026 3.479886 3.448039 39 H 10.405958 4.269855 4.487346 4.652022 3.446317 40 H 13.891121 4.515134 6.118417 4.702040 6.468377 41 H 12.874675 5.757678 6.553064 6.206235 5.492549 42 H 11.935944 4.685965 3.633571 2.541753 6.704944 43 H 6.618129 5.157119 4.593348 5.157133 5.899031 44 H 11.396491 6.843621 4.766000 5.174036 7.100777 45 H 4.570972 6.836607 5.865846 6.895584 6.650216 46 H 4.586522 5.539875 4.524848 5.958691 3.686552 47 H 2.666467 8.938910 7.668178 8.969826 8.116812 48 H 2.667200 8.010819 6.718751 8.293272 5.949863 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789101 0.000000 39 H 3.046413 4.599159 2.390656 0.000000 40 H 4.994812 6.192376 5.970175 4.938495 0.000000 41 H 4.430768 6.196510 4.715914 2.495081 4.285203 42 H 6.209644 6.989640 4.556365 5.338331 4.225031 43 H 6.830799 5.667518 6.562436 8.233632 9.334850 44 H 7.100691 8.264437 3.741259 4.581385 6.583571 45 H 7.981683 6.759174 7.385354 9.195619 11.159104 46 H 5.409168 4.819027 4.404673 5.906513 9.444261 47 H 9.681143 8.514744 8.760337 10.623423 13.249251 48 H 7.714051 7.088326 6.465683 7.962732 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482557 4.154860 9.288147 0.000000 45 H 11.553777 9.165593 2.252285 10.218983 0.000000 46 H 8.366585 8.073566 4.772864 7.742008 4.281010 47 H 13.082165 11.133671 4.696172 11.496043 2.449883 48 H 10.389574 10.275604 6.323406 9.379095 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953163323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554922723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000689 -0.000003310 -0.000001921 2 9 0.000000395 -0.000003646 -0.000001192 3 9 0.000000377 -0.000000274 -0.000000833 4 8 -0.000000142 0.000001203 0.000000722 5 7 -0.000000843 -0.000001810 0.000003089 6 7 0.000000264 0.000000221 -0.000001548 7 7 -0.000000861 -0.000000391 0.000003975 8 7 -0.000001400 -0.000002809 0.000005328 9 7 -0.000000254 0.000005377 0.000000854 10 6 0.000000255 -0.000000069 -0.000000322 11 6 0.000000457 -0.000000745 -0.000001989 12 6 -0.000000364 -0.000001855 0.000001316 13 6 -0.000000065 -0.000000440 0.000000040 14 6 0.000000787 0.000000989 -0.000003421 15 6 0.000000439 -0.000001101 -0.000001834 16 6 0.000000099 -0.000002093 -0.000000753 17 6 -0.000000082 0.000001331 -0.000000149 18 6 0.000000247 -0.000000582 -0.000001266 19 6 0.000000689 -0.000001977 -0.000000800 20 6 0.000000053 0.000001410 -0.000000276 21 6 -0.000000868 -0.000002939 0.000003859 22 6 0.000000449 -0.000002576 -0.000001574 23 6 -0.000000174 -0.000000363 -0.000000823 24 6 0.000000269 0.000000720 -0.000000761 25 6 -0.000001112 -0.000000499 0.000005346 26 6 0.000000239 0.000000009 -0.000000681 27 6 0.000000138 0.000002648 -0.000000619 28 6 0.000000195 0.000001269 -0.000000427 29 6 -0.000000141 0.000003833 0.000000035 30 6 -0.000000079 0.000003128 -0.000000023 31 6 -0.000000634 0.000004454 0.000000636 32 1 0.000000646 -0.000001939 -0.000002606 33 1 -0.000000395 -0.000001684 0.000001781 34 1 -0.000000062 -0.000003391 0.000000684 35 1 0.000000619 0.000002290 -0.000002721 36 1 0.000000845 0.000001364 -0.000003419 37 1 0.000001116 0.000000755 -0.000004666 38 1 -0.000000579 0.000001463 0.000001968 39 1 -0.000000155 0.000002659 0.000000336 40 1 0.000000387 -0.000003337 -0.000001383 41 1 -0.000000064 0.000002698 -0.000000085 42 1 -0.000000489 -0.000004517 0.000002916 43 1 0.000000522 -0.000003504 -0.000001601 44 1 -0.000001568 0.000000372 0.000006311 45 1 0.000000348 -0.000001446 -0.000001242 46 1 0.000000021 0.000003116 -0.000000340 47 1 0.000000065 0.000000698 -0.000000401 48 1 -0.000000277 0.000005288 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006311 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000075 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= 6.37D-12 DEPred=-1.95D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.82310361D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005066 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.529298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575575 2.602845 2 9 0 -3.555521 -0.939215 1.736258 3 9 0 -6.925954 -0.954103 -1.501487 4 8 0 -0.782206 0.310153 -1.217505 5 7 0 -2.177680 1.986196 0.806246 6 7 0 1.561678 -1.046282 0.238706 7 7 0 -1.968597 2.726231 -0.303373 8 7 0 -3.789754 3.459414 0.799849 9 7 0 8.652828 0.785345 -1.743778 10 6 0 -1.501968 -0.187011 -0.117407 11 6 0 -0.865041 -1.549564 0.272166 12 6 0 -1.372006 0.812385 1.051572 13 6 0 -2.968246 -0.396562 -0.486174 14 6 0 -0.773317 -2.476899 -0.936305 15 6 0 0.490033 -1.368810 0.889338 16 6 0 -3.929120 -0.765157 0.447850 17 6 0 -3.408111 -0.224601 -1.795767 18 6 0 2.653999 -0.937593 1.067521 19 6 0 -5.261119 -0.958828 0.142345 20 6 0 -4.735913 -0.409042 -2.155710 21 6 0 -3.272584 2.426757 1.439591 22 6 0 2.394062 -1.187706 2.387595 23 6 0 -5.639506 -0.773214 -1.175266 24 6 0 3.949916 -0.572970 0.485798 25 6 0 -2.960330 3.596861 -0.258779 26 6 0 5.119907 -0.547944 1.251942 27 6 0 4.023286 -0.240708 -0.870670 28 6 0 6.329640 -0.198258 0.684511 29 6 0 5.228555 0.109695 -1.449176 30 6 0 6.390558 0.133347 -0.673024 31 6 0 7.638655 0.493251 -1.263969 32 1 0 -1.521595 -1.989181 1.023945 33 1 0 -0.327901 1.109803 1.131728 34 1 0 -1.694880 0.379518 1.993347 35 1 0 -0.095305 -2.053728 -1.672949 36 1 0 -1.753095 -2.610028 -1.391978 37 1 0 -0.396273 -3.451810 -0.632677 38 1 0 -1.016359 1.248831 -1.307187 39 1 0 -2.679272 0.054731 -2.541711 40 1 0 -5.972490 -1.239967 0.903169 41 1 0 -5.070490 -0.274778 -3.173321 42 1 0 -3.641636 1.975378 2.345290 43 1 0 3.068412 -1.165608 3.226094 44 1 0 -3.080744 4.355183 -1.013995 45 1 0 5.090446 -0.809585 2.300161 46 1 0 3.118804 -0.260877 -1.459972 47 1 0 7.229057 -0.182716 1.282664 48 1 0 5.277299 0.366055 -2.497571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524670 4.239918 6.278903 0.000000 5 N 4.943220 3.364728 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074778 4.847764 7 N 5.856289 4.484854 6.289334 2.842639 1.350046 8 N 7.009559 4.503294 5.883114 4.799261 2.183849 9 N 9.330413 12.811266 15.677462 9.461640 11.191272 10 C 3.789579 2.866873 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546208 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953803 4.153038 6.363433 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287151 16 C 5.207227 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741482 3.629332 18 C 2.534165 6.245426 9.918446 4.311116 5.653488 19 C 6.516559 2.334526 2.339633 4.849759 4.315267 20 C 7.348905 4.101441 2.349761 4.126654 4.588562 21 C 5.786577 3.390845 5.781632 4.212144 1.339416 22 C 1.711089 5.990286 10.101595 5.032794 5.785771 23 C 7.458874 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617701 11.062509 5.106283 6.648266 25 C 6.974692 4.991033 6.162935 4.057811 2.083522 26 C 4.695918 8.697741 12.363215 6.455187 7.737912 27 C 4.961599 8.045017 10.990574 4.849381 6.798759 28 C 6.066680 9.968530 13.455878 7.379329 8.784141 29 C 6.276377 9.402510 12.201086 6.018564 7.966210 30 C 6.750103 10.289777 13.386500 7.195573 8.890219 31 C 8.173335 11.677452 14.638274 8.422979 10.142736 32 H 2.790246 2.397222 6.054443 3.295107 4.035029 33 H 3.243301 3.870589 7.397826 2.522841 2.072603 34 H 3.182717 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983766 6.920718 2.503437 5.177227 36 H 4.821988 3.978217 5.432546 3.082291 5.112507 37 H 3.909390 4.680367 7.044864 3.826661 5.900493 38 H 5.133769 4.527410 6.309832 0.971590 2.521700 39 H 6.389511 4.478477 4.487106 2.327578 3.897559 40 H 6.933890 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588292 4.749393 5.414545 42 H 5.646879 2.978790 5.845194 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062236 6.581110 44 H 7.928730 5.984978 6.573569 4.656926 3.121042 45 H 4.426277 8.665307 12.604257 6.936558 7.929302 46 H 4.887393 7.431194 10.068736 3.950032 6.183674 47 H 6.765477 10.820589 14.446829 8.406789 9.665291 48 H 7.096329 9.881687 12.314803 6.193489 8.313650 6 7 8 9 10 6 N 0.000000 7 N 5.195051 0.000000 8 N 7.018119 2.251947 0.000000 9 N 7.587458 10.892955 12.978387 0.000000 10 C 3.201732 2.956232 4.401334 10.330074 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566776 2.419629 3.593833 10.407305 1.543437 13 C 4.633335 3.283985 4.146961 11.748524 1.526392 14 C 2.979851 5.376046 6.881347 10.007320 2.538723 15 C 1.294515 4.923087 6.452622 8.843354 2.525520 16 C 5.501966 4.074037 4.241500 12.865174 2.558287 17 C 5.432591 3.606501 4.522703 12.103261 2.540017 18 C 1.375469 6.055688 7.805592 6.845281 4.386284 19 C 6.824037 4.961757 4.702987 14.149117 3.846347 20 C 6.767492 4.573744 4.959385 13.448221 3.829148 21 C 6.072414 2.197269 1.320270 12.451647 3.520101 22 C 2.308807 6.449264 7.896597 7.754568 4.738721 23 C 7.343768 5.146055 5.023724 14.388298 4.310675 24 C 2.447194 6.821753 8.732768 5.378979 5.498714 25 C 6.500372 1.320424 1.351861 12.040568 4.057647 26 C 3.733093 7.961540 9.779844 4.820117 6.771604 27 C 2.817655 6.710232 8.804835 4.821593 5.576622 28 C 4.863265 8.853772 10.760761 3.501609 7.872565 29 C 4.198955 7.743263 9.879708 3.502704 6.867429 30 C 5.053797 8.759861 10.810681 2.586403 7.918542 31 C 6.446537 9.910007 11.986075 1.159346 9.237334 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002782 2.713713 4.197051 9.435428 2.149535 34 H 3.964447 3.294982 3.911354 11.009353 2.193959 35 H 2.723043 5.313471 7.082261 9.197564 2.807676 36 H 4.011501 5.450428 6.766846 10.951509 2.749291 37 H 3.221714 6.383482 7.831530 10.053569 3.485251 38 H 3.782011 2.024132 4.125287 9.690130 1.926923 39 H 5.189278 3.556983 4.898067 11.383628 2.705870 40 H 7.565891 5.763474 5.182586 15.000271 4.704876 41 H 7.498186 5.183087 5.600942 13.838240 4.699006 42 H 6.375155 3.221530 2.147717 13.011168 3.913947 43 H 3.347980 7.278394 8.620437 7.726031 5.746740 44 H 7.231678 2.096506 2.143625 12.286294 4.891619 45 H 4.093633 8.313272 9.966606 5.620303 7.049267 46 H 2.434546 6.011838 8.165509 5.639197 4.812429 47 H 5.827073 9.776213 11.615180 3.481899 8.842568 48 H 4.825739 7.930193 10.131797 3.483992 7.206214 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847732 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389919 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858847 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372746 22 C 3.902273 4.468623 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495273 24 C 4.917640 5.528305 6.988334 5.287367 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154760 26 C 6.146772 6.635930 8.274187 6.575666 4.716040 27 C 5.187959 5.823503 7.003830 5.292660 4.105377 28 C 7.332086 7.776340 9.373393 7.633560 5.959291 29 C 6.545844 7.093301 8.268689 6.555606 5.487096 30 C 7.507949 7.980772 9.375656 7.629142 6.285988 31 C 8.879507 9.308898 10.672538 8.926949 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621315 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155428 3.522559 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216872 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552344 4.882936 40 H 5.155584 5.039705 3.415712 5.651997 6.463822 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511268 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778868 8.536789 6.902055 4.844270 46 H 4.531230 5.256151 6.165945 4.509278 3.695567 47 H 8.270659 8.661519 10.351787 8.615398 6.853902 48 H 7.004954 7.550423 8.521521 6.865121 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742103 0.000000 19 C 1.380240 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185165 6.825077 4.135131 4.807211 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711515 1.466544 9.225508 9.080092 25 C 4.523834 4.143237 7.337645 5.119457 4.774757 26 C 9.087279 9.062018 2.503306 10.448240 10.429217 27 C 8.078013 7.488773 2.473294 9.367073 8.854560 28 C 10.277136 10.048694 3.768773 11.628331 11.426187 29 C 9.392928 8.650080 3.749522 10.663393 10.002945 30 C 10.419185 9.869275 4.258907 11.731123 11.237923 31 C 11.761264 11.082831 5.685943 13.057198 12.439424 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617690 5.440106 5.704797 34 H 2.947994 4.202084 4.637314 4.235026 5.204266 35 H 4.566875 3.786222 4.039134 5.583881 4.947050 36 H 3.394643 2.931277 5.316827 4.169753 3.784816 37 H 4.568003 4.564956 4.303037 5.521082 5.514576 38 H 3.952275 2.851348 4.887864 4.999288 4.159762 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345662 4.694975 7.053588 4.010643 5.209789 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392088 4.657549 8.076724 5.859170 5.171164 45 H 9.207910 9.452212 2.733507 10.575129 10.796878 46 H 7.318970 6.535648 2.657482 8.560238 7.886862 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732076 8.733713 4.614227 10.944530 10.048984 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878616 2.532867 9.734282 0.000000 25 C 2.085930 7.652770 5.207254 8.105146 0.000000 26 C 8.906063 3.021462 11.032092 1.398743 9.206080 27 C 8.104467 3.763970 9.682246 1.398495 7.992011 28 C 9.983163 4.400940 12.126409 2.417226 10.079497 29 C 9.272708 4.943522 10.907305 2.417659 8.979711 30 C 10.153777 5.204282 12.074624 2.792577 9.980313 31 C 11.406262 6.607972 13.338716 4.219633 11.089693 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776882 6.089427 4.642054 3.879259 34 H 2.643290 4.396711 5.189314 5.919768 4.126103 35 H 6.313300 4.840967 5.711880 4.818365 6.491333 36 H 5.974599 5.788530 4.304073 6.340345 6.423942 37 H 6.864766 4.694058 5.912764 5.331797 7.509858 38 H 3.744709 5.587406 5.047728 5.585485 3.223574 39 H 4.672183 7.181952 3.363874 7.314776 4.223442 40 H 4.584987 8.497379 2.156068 9.953553 5.815337 41 H 5.640010 9.352901 2.136455 9.738880 5.285539 42 H 1.077141 6.814436 4.892909 8.220915 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501055 5.733562 8.715862 1.076988 45 H 9.008594 2.724171 11.278821 2.156087 9.527851 46 H 7.515363 4.023436 8.777901 2.138731 7.299376 47 H 10.822127 5.060440 13.114497 3.397067 10.976560 48 H 9.635779 5.881503 11.055454 3.397677 9.127368 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695717 4.976575 6.799549 6.207696 7.024834 34 H 6.917455 6.425316 8.151060 7.736777 8.517302 35 H 6.166101 4.570939 7.090860 5.750996 6.917338 36 H 7.647264 6.265142 8.686716 7.492903 8.623345 37 H 6.512486 5.468118 7.586731 6.707435 7.675680 38 H 6.887039 5.273262 7.747556 6.349547 7.517240 39 H 8.693803 6.914040 9.572513 7.983132 9.260669 40 H 11.119434 10.201007 12.348091 11.524692 12.538554 41 H 11.113134 9.380837 12.035434 10.449441 11.737703 42 H 9.182984 8.602584 10.339691 9.826445 10.637115 43 H 2.913317 4.307052 4.246294 5.305729 5.284606 44 H 9.819664 8.462269 10.591226 9.341199 10.375246 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341793 3.322684 0.000000 34 H 9.886248 2.565250 1.773227 0.000000 35 H 8.152821 3.051509 4.234175 4.681992 0.000000 36 H 9.892001 2.505139 4.715655 4.516768 1.771068 37 H 8.973411 2.479925 4.891433 4.823014 1.768440 38 H 8.688040 4.021711 2.538032 3.479887 3.448046 39 H 10.405986 4.269859 4.487346 4.652018 3.446337 40 H 13.891141 4.515127 6.118418 4.702039 6.468376 41 H 12.874698 5.757679 6.553065 6.206231 5.492563 42 H 11.936013 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593344 5.157134 5.899023 44 H 11.396601 6.843618 4.766001 5.174035 7.100789 45 H 4.570970 6.836613 5.865814 6.895560 6.650226 46 H 4.586521 5.539873 4.524981 5.958781 3.686485 47 H 2.666466 8.938913 7.668181 8.969829 8.116810 48 H 2.667199 8.010816 6.718872 8.293359 5.949809 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046413 4.599166 2.390649 0.000000 40 H 4.994803 6.192355 5.970177 4.938494 0.000000 41 H 4.430766 6.196507 4.715911 2.495081 4.285203 42 H 6.209646 6.989638 4.556373 5.338334 4.225049 43 H 6.830802 5.667528 6.562432 8.233631 9.334850 44 H 7.100682 8.264438 3.741266 4.581373 6.583572 45 H 7.981700 6.759215 7.385331 9.195613 11.159094 46 H 5.409116 4.818946 4.404786 5.906561 9.444294 47 H 9.681146 8.514762 8.760340 10.623428 13.249251 48 H 7.714003 7.088254 6.465791 7.962782 11.861791 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482546 4.154861 9.288144 0.000000 45 H 11.553772 9.165551 2.252272 10.218944 0.000000 46 H 8.366618 8.073686 4.772870 7.742177 4.281011 47 H 13.082168 11.133666 4.696165 11.496050 2.449882 48 H 10.389612 10.275730 6.323410 9.379287 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937205879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538965431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1278 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000545 -0.000003496 -0.000002301 2 9 0.000000326 -0.000003693 -0.000000836 3 9 0.000000070 -0.000000312 -0.000000984 4 8 -0.000000242 0.000001699 0.000000486 5 7 -0.000000522 -0.000002010 0.000002990 6 7 0.000000431 0.000000186 -0.000001215 7 7 -0.000001130 -0.000000099 0.000004123 8 7 -0.000000959 -0.000002026 0.000004960 9 7 -0.000000550 0.000005496 0.000000918 10 6 -0.000000247 -0.000000688 0.000000261 11 6 0.000000572 -0.000000619 -0.000002014 12 6 -0.000000163 -0.000002075 0.000001364 13 6 0.000000249 -0.000000248 -0.000000650 14 6 0.000000777 0.000001107 -0.000003157 15 6 0.000000521 -0.000001057 -0.000001749 16 6 0.000000395 -0.000001875 -0.000000783 17 6 0.000000024 0.000001345 0.000000106 18 6 0.000000419 -0.000000587 -0.000001309 19 6 -0.000000132 -0.000002072 -0.000001198 20 6 -0.000000042 0.000001348 -0.000000180 21 6 -0.000000742 -0.000003381 0.000003461 22 6 0.000000505 -0.000002463 -0.000001670 23 6 0.000000595 -0.000000247 -0.000000540 24 6 0.000000083 0.000000639 -0.000000911 25 6 -0.000001519 -0.000000828 0.000005272 26 6 0.000000172 0.000000016 -0.000001016 27 6 -0.000000136 0.000002566 -0.000000076 28 6 -0.000000087 0.000001178 -0.000000362 29 6 -0.000000135 0.000003844 0.000000117 30 6 -0.000000168 0.000003176 0.000000155 31 6 0.000000229 0.000004380 0.000000345 32 1 0.000000752 -0.000001996 -0.000002552 33 1 -0.000000340 -0.000001724 0.000001634 34 1 -0.000000104 -0.000003374 0.000000815 35 1 0.000000586 0.000002334 -0.000002747 36 1 0.000000765 0.000001318 -0.000003473 37 1 0.000001151 0.000000739 -0.000004700 38 1 -0.000000458 0.000001501 0.000001902 39 1 -0.000000165 0.000002609 0.000000325 40 1 0.000000490 -0.000003333 -0.000001304 41 1 -0.000000087 0.000002690 0.000000032 42 1 -0.000000765 -0.000004590 0.000003235 43 1 0.000000484 -0.000003423 -0.000001645 44 1 -0.000001604 0.000000332 0.000006463 45 1 0.000000336 -0.000001492 -0.000001167 46 1 -0.000000037 0.000003131 -0.000000372 47 1 0.000000107 0.000000702 -0.000000438 48 1 -0.000000253 0.000005368 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006463 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000085 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= -3.09D-11 DEPred=-2.53D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.59706921D-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= 1.88954766D-03 Quartic linear search produced a step of -0.20951. Iteration 1 RMS(Cart)= 0.00001179 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 -0.00000 0.00000 1.87185 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 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-3.14081 D83 3.13574 -0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 -0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 -0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00001 -0.00001 -0.00000 -3.05224 D90 0.08926 0.00000 0.00001 -0.00001 -0.00000 0.08926 D91 0.09309 0.00000 0.00001 -0.00001 -0.00000 0.09309 D92 -3.04860 0.00000 0.00001 -0.00001 -0.00000 -3.04860 D93 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 -0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00000 -0.00000 0.00000 0.00983 D103 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D107 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 0.00000 0.00000 3.13275 D112 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 0.00000 -0.00159 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 0.000012 0.000004 NO Predicted change in Energy=-8.087021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575597 2.602841 2 9 0 -3.555521 -0.939205 1.736263 3 9 0 -6.925958 -0.954092 -1.501478 4 8 0 -0.782207 0.310143 -1.217510 5 7 0 -2.177669 1.986194 0.806238 6 7 0 1.561675 -1.046285 0.238707 7 7 0 -1.968587 2.726225 -0.303385 8 7 0 -3.789736 3.459421 0.799841 9 7 0 8.652818 0.785377 -1.743771 10 6 0 -1.501967 -0.187018 -0.117409 11 6 0 -0.865043 -1.549571 0.272165 12 6 0 -1.371998 0.812382 1.051567 13 6 0 -2.968246 -0.396564 -0.486172 14 6 0 -0.773321 -2.476907 -0.936305 15 6 0 0.490031 -1.368819 0.889337 16 6 0 -3.929121 -0.765150 0.447855 17 6 0 -3.408113 -0.224606 -1.795766 18 6 0 2.653997 -0.937601 1.067522 19 6 0 -5.261121 -0.958817 0.142352 20 6 0 -4.735917 -0.409044 -2.155705 21 6 0 -3.272569 2.426763 1.439585 22 6 0 2.394061 -1.187725 2.387594 23 6 0 -5.639509 -0.773207 -1.175259 24 6 0 3.949912 -0.572972 0.485800 25 6 0 -2.960316 3.596859 -0.258790 26 6 0 5.119904 -0.547947 1.251943 27 6 0 4.023280 -0.240700 -0.870666 28 6 0 6.329635 -0.198254 0.684514 29 6 0 5.228548 0.109712 -1.449170 30 6 0 6.390552 0.133361 -0.673019 31 6 0 7.638647 0.493274 -1.263963 32 1 0 -1.521598 -1.989187 1.023945 33 1 0 -0.327892 1.109796 1.131719 34 1 0 -1.694872 0.379519 1.993344 35 1 0 -0.095307 -2.053738 -1.672948 36 1 0 -1.753099 -2.610032 -1.391979 37 1 0 -0.396281 -3.451819 -0.632676 38 1 0 -1.016358 1.248821 -1.307193 39 1 0 -2.679274 0.054719 -2.541712 40 1 0 -5.972492 -1.239950 0.903178 41 1 0 -5.070494 -0.274783 -3.173317 42 1 0 -3.641621 1.975390 2.345287 43 1 0 3.068412 -1.165632 3.226092 44 1 0 -3.080729 4.355179 -1.014009 45 1 0 5.090445 -0.809595 2.300160 46 1 0 3.118798 -0.260867 -1.459967 47 1 0 7.229053 -0.182714 1.282666 48 1 0 5.277290 0.366079 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524677 4.239919 6.278902 0.000000 5 N 4.943230 3.364726 6.042937 2.975235 0.000000 6 N 2.557740 5.332901 8.664679 3.074776 4.847754 7 N 5.856299 4.484851 6.289331 2.842635 1.350046 8 N 7.009569 4.503293 5.883116 4.799259 2.183849 9 N 9.330414 12.811258 15.677459 9.461632 11.191244 10 C 3.789583 2.866874 5.650109 1.405505 2.456124 11 C 2.830834 3.123267 6.343114 2.384225 3.809181 12 C 3.546217 2.881776 6.362778 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823628 14 C 3.953798 4.153045 6.363437 2.801214 4.992787 15 C 1.744155 4.155519 7.802878 2.979313 4.287149 16 C 5.207229 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245424 9.918446 4.311117 5.653481 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588563 21 C 5.786586 3.390843 5.781633 4.212142 1.339416 22 C 1.711089 5.990286 10.101595 5.032799 5.785773 23 C 7.458874 3.584344 1.339436 4.976828 4.850254 24 C 3.972556 7.617697 11.062508 5.106281 6.648253 25 C 6.974703 4.991030 6.162933 4.057808 2.083522 26 C 4.695919 8.697738 12.363215 6.455186 7.737900 27 C 4.961599 8.045011 10.990572 4.849374 6.798737 28 C 6.066681 9.968525 13.455876 7.379326 8.784125 29 C 6.276377 9.402503 12.201084 6.018556 7.966185 30 C 6.750103 10.289771 13.386499 7.195568 8.890197 31 C 8.173335 11.677446 14.638272 8.422973 10.142712 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243313 3.870589 7.397826 2.522840 2.072604 34 H 3.182725 2.295025 6.430907 3.338766 2.055168 35 H 4.383058 4.983772 6.920724 2.503436 5.177225 36 H 4.821984 3.978226 5.432550 3.082287 5.112506 37 H 3.909382 4.680374 7.044867 3.826660 5.900492 38 H 5.133778 4.527409 6.309830 0.971590 2.521697 39 H 6.389512 4.478478 4.487105 2.327577 3.897560 40 H 6.933890 2.574146 2.602534 5.817144 4.981776 41 H 8.296690 5.180788 2.588292 4.749392 5.414546 42 H 5.646888 2.978789 5.845198 4.862388 2.124133 43 H 2.443595 6.793183 11.058124 6.062242 6.581114 44 H 7.928741 5.984974 6.573566 4.656923 3.121043 45 H 4.426278 8.665304 12.604257 6.936560 7.929295 46 H 4.887392 7.431188 10.068735 3.950022 6.183650 47 H 6.765478 10.820585 14.446828 8.406788 9.665277 48 H 7.096328 9.881680 12.314801 6.193478 8.313621 6 7 8 9 10 6 N 0.000000 7 N 5.195040 0.000000 8 N 7.018109 2.251947 0.000000 9 N 7.587457 10.892926 12.978351 0.000000 10 C 3.201728 2.956231 4.401334 10.330066 0.000000 11 C 2.478584 4.453257 5.824282 10.005281 1.553703 12 C 3.566767 2.419630 3.593833 10.407285 1.543436 13 C 4.633333 3.283982 4.146962 11.748518 1.526391 14 C 2.979856 5.376042 6.881348 10.007327 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074034 4.241500 12.865168 2.558288 17 C 5.432589 3.606500 4.522706 12.103256 2.540017 18 C 1.375469 6.055682 7.805584 6.845281 4.386283 19 C 6.824037 4.961753 4.702988 14.149112 3.846348 20 C 6.767492 4.573742 4.959388 13.448217 3.829148 21 C 6.072404 2.197268 1.320271 12.451616 3.520101 22 C 2.308807 6.449269 7.896598 7.754569 4.738723 23 C 7.343768 5.146053 5.023726 14.388294 4.310675 24 C 2.447194 6.821741 8.732752 5.378979 5.498710 25 C 6.500361 1.320424 1.351861 12.040535 4.057646 26 C 3.733093 7.961529 9.779830 4.820118 6.771600 27 C 2.817654 6.710210 8.804811 4.821594 5.576615 28 C 4.863265 8.853757 10.760741 3.501610 7.872560 29 C 4.198954 7.743237 9.879678 3.502704 6.867421 30 C 5.053797 8.759839 10.810654 2.586403 7.918535 31 C 6.446537 9.909981 11.986044 1.159346 9.237327 32 H 3.318469 4.919015 5.906098 10.903081 2.133281 33 H 3.002769 2.713714 4.197051 9.435403 2.149534 34 H 3.964438 3.294982 3.911355 11.009334 2.193959 35 H 2.723045 5.313467 7.082261 9.197569 2.807676 36 H 4.011504 5.450423 6.766847 10.951514 2.749290 37 H 3.221722 6.383479 7.831531 10.053584 3.485251 38 H 3.782007 2.024128 4.125284 9.690115 1.926924 39 H 5.189276 3.556983 4.898071 11.383623 2.705870 40 H 7.565891 5.763470 5.182585 15.000266 4.704876 41 H 7.498185 5.183086 5.600946 13.838237 4.699006 42 H 6.375146 3.221530 2.147717 13.011139 3.913949 43 H 3.347980 7.278401 8.620441 7.726032 5.746743 44 H 7.231668 2.096506 2.143625 12.286259 4.891618 45 H 4.093633 8.313267 9.966598 5.620304 7.049266 46 H 2.434544 6.011812 8.165483 5.639197 4.812420 47 H 5.827073 9.776199 11.615161 3.481900 8.842565 48 H 4.825738 7.930161 10.131762 3.483992 7.206204 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389912 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443040 4.858853 5.813936 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792732 2.523679 3.431083 5.994754 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161345 6.495274 24 C 4.917640 5.528293 6.988331 5.287370 3.573093 25 C 5.581920 3.463106 3.999899 6.490964 6.154759 26 C 6.146772 6.635920 8.274185 6.575668 4.716040 27 C 5.187958 5.823486 7.003825 5.292666 4.105376 28 C 7.332086 7.776328 9.373390 7.633564 5.959291 29 C 6.545843 7.093281 8.268683 6.555613 5.487095 30 C 7.507949 7.980755 9.375651 7.629148 6.285988 31 C 8.879507 9.308879 10.672533 8.926956 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008209 35 H 2.151777 4.155426 3.522562 1.086930 2.716071 36 H 2.163931 4.222448 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727813 38 H 3.216873 2.425018 2.681648 3.752023 3.734434 39 H 3.712558 3.898035 2.124242 3.552340 4.882935 40 H 5.155587 5.039705 3.415712 5.652003 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942931 2.859630 3.754565 6.230484 5.511267 43 H 4.934081 5.325255 7.128367 5.814112 3.485650 44 H 6.436581 4.442722 4.782293 7.211627 7.009794 45 H 6.334680 6.778862 8.536788 6.902057 4.844271 46 H 4.531228 5.256131 6.165939 4.509285 3.695565 47 H 8.270659 8.661507 10.351784 8.615402 6.853902 48 H 7.004953 7.550401 8.521514 6.865129 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185167 6.825069 4.135131 4.807213 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881468 7.711513 1.466544 9.225507 9.080091 25 C 4.523832 4.143237 7.337639 5.119454 4.774757 26 C 9.087276 9.062017 2.503306 10.448239 10.429217 27 C 8.078009 7.488769 2.473293 9.367070 8.854558 28 C 10.277133 10.048692 3.768772 11.628329 11.426185 29 C 9.392922 8.650075 3.749522 10.663389 10.002942 30 C 10.419181 9.869272 4.258907 11.731120 11.237921 31 C 11.761259 11.082827 5.685944 13.057194 12.439421 32 H 2.761578 3.824062 4.306196 3.977801 4.789454 33 H 4.117273 4.454049 3.617681 5.440106 5.704797 34 H 2.947995 4.202085 4.637307 4.235027 5.204267 35 H 4.566880 3.786224 4.039135 5.583888 4.947053 36 H 3.394650 2.931275 5.316828 4.169761 3.784816 37 H 4.568008 4.564955 4.303041 5.521087 5.514575 38 H 3.952273 2.851348 4.887865 4.999287 4.159760 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836956 3.390855 1.079584 42 H 3.345663 4.694979 7.053581 4.010645 5.209792 43 H 7.539526 8.249240 2.209788 8.884444 9.510190 44 H 5.392085 4.657548 8.076718 5.859167 5.171164 45 H 9.207909 9.452212 2.733507 10.575128 10.796877 46 H 7.318965 6.535644 2.657482 8.560234 7.886859 47 H 11.204508 11.073744 4.641905 12.566110 12.451270 48 H 9.732069 8.733708 4.614226 10.944525 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762313 8.797955 0.000000 24 C 7.878601 2.532867 9.734281 0.000000 25 C 2.085930 7.652774 5.207252 8.105132 0.000000 26 C 8.906049 3.021463 11.032091 1.398743 9.206068 27 C 8.104445 3.763969 9.682243 1.398494 7.991988 28 C 9.983144 4.400940 12.126407 2.417226 10.079479 29 C 9.272681 4.943522 10.907302 2.417659 8.979683 30 C 10.153753 5.204282 12.074622 2.792578 9.980288 31 C 11.406234 6.607972 13.338713 4.219634 11.089664 32 H 4.768571 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776884 6.089427 4.642039 3.879260 34 H 2.643291 4.396710 5.189315 5.919756 4.126104 35 H 6.313300 4.840965 5.711885 4.818367 6.491331 36 H 5.974600 5.788529 4.304077 6.340347 6.423939 37 H 6.864767 4.694057 5.912766 5.331805 7.509856 38 H 3.744706 5.587412 5.047726 5.585481 3.223570 39 H 4.672186 7.181954 3.363874 7.314775 4.223443 40 H 4.584987 8.497378 2.156068 9.953551 5.815333 41 H 5.640013 9.352902 2.136455 9.738880 5.285539 42 H 1.077141 6.814436 4.892912 8.220901 3.142381 43 H 7.503662 1.076251 9.764926 2.938961 8.436308 44 H 3.126614 8.501060 5.733559 8.715848 1.076988 45 H 9.008585 2.724172 11.278820 2.156087 9.527845 46 H 7.515339 4.023435 8.777898 2.138731 7.299350 47 H 10.822110 5.060441 13.114495 3.397067 10.976544 48 H 9.635748 5.881503 11.055450 3.397677 9.127333 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114934 8.060056 7.489068 8.365824 33 H 5.695704 4.976553 6.799534 6.207671 7.024813 34 H 6.917445 6.425300 8.151047 7.736759 8.517286 35 H 6.166102 4.570944 7.090862 5.751002 6.917343 36 H 7.647266 6.265146 8.686719 7.492908 8.623350 37 H 6.512492 5.468130 7.586740 6.707448 7.675692 38 H 6.887036 5.273251 7.747550 6.349534 7.517230 39 H 8.693802 6.914036 9.572511 7.983127 9.260666 40 H 11.119431 10.201004 12.348088 11.524688 12.538550 41 H 11.113134 9.380836 12.035433 10.449439 11.737702 42 H 9.182970 8.602564 10.339673 9.826421 10.637092 43 H 2.913318 4.307052 4.246295 5.305730 5.284607 44 H 9.819652 8.462245 10.591208 9.341169 10.375220 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341771 3.322685 0.000000 34 H 9.886231 2.565254 1.773227 0.000000 35 H 8.152827 3.051509 4.234171 4.681992 0.000000 36 H 9.892006 2.505140 4.715653 4.516771 1.771068 37 H 8.973424 2.479925 4.891431 4.823015 1.768440 38 H 8.688028 4.021712 2.538032 3.479887 3.448045 39 H 10.405982 4.269856 4.487346 4.652019 3.446336 40 H 13.891136 4.515130 6.118418 4.702040 6.468384 41 H 12.874696 5.757677 6.553064 6.206232 5.492565 42 H 11.935987 4.685969 3.633565 2.541751 6.704955 43 H 6.618128 5.157119 4.593349 5.157134 5.899021 44 H 11.396570 6.843619 4.766002 5.174035 7.100786 45 H 4.570971 6.836612 5.865807 6.895553 6.650226 46 H 4.586521 5.539872 4.524955 5.958764 3.686492 47 H 2.666467 8.938913 7.668167 8.969817 8.116812 48 H 2.667200 8.010816 6.718845 8.293339 5.949816 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929469 4.789101 0.000000 39 H 3.046406 4.599161 2.390650 0.000000 40 H 4.994812 6.192362 5.970175 4.938494 0.000000 41 H 4.430764 6.196506 4.715910 2.495081 4.285202 42 H 6.209651 6.989642 4.556371 5.338337 4.225050 43 H 6.830800 5.667525 6.562439 8.233633 9.334848 44 H 7.100678 8.264436 3.741262 4.581375 6.583568 45 H 7.981701 6.759219 7.385332 9.195613 11.159092 46 H 5.409120 4.818959 4.404771 5.906556 9.444290 47 H 9.681149 8.514770 8.760335 10.623426 13.249248 48 H 7.714009 7.088269 6.465773 7.962776 11.861786 41 42 43 44 45 41 H 0.000000 42 H 6.128616 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482546 4.154861 9.288151 0.000000 45 H 11.553772 9.165541 2.252272 10.218938 0.000000 46 H 8.366616 8.073664 4.772870 7.742150 4.281011 47 H 13.082168 11.133648 4.696166 11.496034 2.449882 48 H 10.389609 10.275702 6.323410 9.379250 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940918656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542678204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000612 -0.000003434 -0.000002117 2 9 0.000000387 -0.000003667 -0.000001032 3 9 0.000000162 -0.000000307 -0.000000948 4 8 -0.000000187 0.000001503 0.000000520 5 7 -0.000000853 -0.000001838 0.000003058 6 7 0.000000301 0.000000091 -0.000001393 7 7 -0.000000926 -0.000000169 0.000004045 8 7 -0.000001297 -0.000002542 0.000005238 9 7 -0.000000404 0.000005428 0.000000881 10 6 -0.000000054 -0.000000414 0.000000014 11 6 0.000000527 -0.000000694 -0.000002042 12 6 -0.000000263 -0.000002072 0.000001363 13 6 0.000000093 -0.000000368 -0.000000295 14 6 0.000000784 0.000001057 -0.000003271 15 6 0.000000525 -0.000001078 -0.000001763 16 6 0.000000351 -0.000001943 -0.000000763 17 6 -0.000000032 0.000001330 -0.000000055 18 6 0.000000362 -0.000000549 -0.000001284 19 6 0.000000200 -0.000002054 -0.000000995 20 6 0.000000062 0.000001397 -0.000000267 21 6 -0.000000725 -0.000003151 0.000003698 22 6 0.000000412 -0.000002492 -0.000001565 23 6 0.000000252 -0.000000288 -0.000000631 24 6 0.000000191 0.000000702 -0.000000848 25 6 -0.000001169 -0.000000700 0.000005268 26 6 0.000000277 -0.000000036 -0.000000855 27 6 0.000000025 0.000002704 -0.000000402 28 6 0.000000016 0.000001260 -0.000000471 29 6 -0.000000024 0.000003820 0.000000138 30 6 -0.000000108 0.000003179 -0.000000006 31 6 -0.000000339 0.000004372 0.000000569 32 1 0.000000673 -0.000001936 -0.000002566 33 1 -0.000000377 -0.000001697 0.000001671 34 1 -0.000000086 -0.000003348 0.000000760 35 1 0.000000569 0.000002316 -0.000002727 36 1 0.000000794 0.000001318 -0.000003443 37 1 0.000001149 0.000000756 -0.000004687 38 1 -0.000000496 0.000001472 0.000001949 39 1 -0.000000167 0.000002636 0.000000339 40 1 0.000000459 -0.000003341 -0.000001324 41 1 -0.000000091 0.000002700 -0.000000022 42 1 -0.000000623 -0.000004513 0.000003019 43 1 0.000000514 -0.000003447 -0.000001607 44 1 -0.000001615 0.000000390 0.000006360 45 1 0.000000338 -0.000001474 -0.000001195 46 1 0.000000001 0.000003109 -0.000000361 47 1 0.000000077 0.000000698 -0.000000404 48 1 -0.000000280 0.000005312 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001937 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 0.000000030 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= 4.05D-11 DEPred=-8.09D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.14336382D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001134 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.88133 0.00000 0.00000 0.00001 0.00001 -2.88132 D6 -0.80445 0.00000 0.00000 0.00001 0.00001 -0.80444 D7 1.31889 0.00000 0.00000 0.00001 0.00001 1.31890 D8 3.02609 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00001 -0.00001 -1.01363 D11 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-3.13871 D102 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000011 0.000004 NO Predicted change in Energy=-4.041914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575581 2.602848 2 9 0 -3.555524 -0.939210 1.736260 3 9 0 -6.925953 -0.954097 -1.501490 4 8 0 -0.782204 0.310146 -1.217502 5 7 0 -2.177675 1.986195 0.806242 6 7 0 1.561677 -1.046286 0.238710 7 7 0 -1.968582 2.726231 -0.303375 8 7 0 -3.789748 3.459414 0.799832 9 7 0 8.652818 0.785365 -1.743783 10 6 0 -1.501967 -0.187016 -0.117404 11 6 0 -0.865042 -1.549569 0.272172 12 6 0 -1.372004 0.812383 1.051573 13 6 0 -2.968244 -0.396565 -0.486172 14 6 0 -0.773322 -2.476907 -0.936297 15 6 0 0.490033 -1.368815 0.889343 16 6 0 -3.929121 -0.765154 0.447852 17 6 0 -3.408107 -0.224604 -1.795766 18 6 0 2.653999 -0.937596 1.067524 19 6 0 -5.261120 -0.958823 0.142345 20 6 0 -4.735910 -0.409043 -2.155710 21 6 0 -3.272584 2.426757 1.439577 22 6 0 2.394063 -1.187710 2.387598 23 6 0 -5.639505 -0.773210 -1.175267 24 6 0 3.949914 -0.572971 0.485799 25 6 0 -2.960316 3.596861 -0.258790 26 6 0 5.119909 -0.547961 1.251936 27 6 0 4.023277 -0.240687 -0.870664 28 6 0 6.329640 -0.198271 0.684505 29 6 0 5.228545 0.109721 -1.449171 30 6 0 6.390553 0.133356 -0.673025 31 6 0 7.638647 0.493264 -1.263972 32 1 0 -1.521596 -1.989183 1.023953 33 1 0 -0.327899 1.109798 1.131728 34 1 0 -1.694880 0.379520 1.993349 35 1 0 -0.095315 -2.053735 -1.672945 36 1 0 -1.753101 -2.610040 -1.391964 37 1 0 -0.396273 -3.451816 -0.632668 38 1 0 -1.016352 1.248826 -1.307183 39 1 0 -2.679267 0.054724 -2.541710 40 1 0 -5.972492 -1.239959 0.903169 41 1 0 -5.070485 -0.274780 -3.173321 42 1 0 -3.641645 1.975378 2.345273 43 1 0 3.068413 -1.165610 3.226096 44 1 0 -3.080723 4.355183 -1.014007 45 1 0 5.090453 -0.809620 2.300152 46 1 0 3.118793 -0.260843 -1.459961 47 1 0 7.229061 -0.182743 1.282653 48 1 0 5.277284 0.366097 -2.497562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524670 4.239918 6.278902 0.000000 5 N 4.943225 3.364728 6.042937 2.975234 0.000000 6 N 2.557740 5.332904 8.664678 3.074774 4.847761 7 N 5.856290 4.484858 6.289341 2.842637 1.350046 8 N 7.009566 4.503293 5.883106 4.799255 2.183849 9 N 9.330414 12.811263 15.677452 9.461629 11.191255 10 C 3.789579 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123265 6.343114 2.384226 3.809181 12 C 3.546211 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823628 14 C 3.953801 4.153038 6.363432 2.801218 4.992787 15 C 1.744155 4.155521 7.802878 2.979310 4.287150 16 C 5.207232 1.352726 3.580033 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245429 9.918446 4.311113 5.653485 19 C 6.516564 2.334526 2.339633 4.849759 4.315267 20 C 7.348906 4.101441 2.349760 4.126653 4.588561 21 C 5.786585 3.390841 5.781622 4.212138 1.339416 22 C 1.711089 5.990290 10.101597 5.032791 5.785771 23 C 7.458877 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617701 11.062506 5.106277 6.648259 25 C 6.974695 4.991035 6.162937 4.057807 2.083522 26 C 4.695919 8.697746 12.363215 6.455185 7.737914 27 C 4.961598 8.045012 10.990565 4.849367 6.798737 28 C 6.066681 9.968532 13.455875 7.379325 8.784140 29 C 6.276377 9.402505 12.201076 6.018550 7.966187 30 C 6.750103 10.289776 13.386494 7.195564 8.890206 31 C 8.173335 11.677450 14.638266 8.422970 10.142722 32 H 2.790244 2.397225 6.054448 3.295108 4.035030 33 H 3.243303 3.870589 7.397825 2.522840 2.072603 34 H 3.182724 2.295025 6.430906 3.338766 2.055169 35 H 4.383065 4.983763 6.920709 2.503434 5.177222 36 H 4.821985 3.978214 5.432544 3.082299 5.112508 37 H 3.909385 4.680371 7.044868 3.826661 5.900493 38 H 5.133767 4.527410 6.309834 0.971590 2.521696 39 H 6.389511 4.478478 4.487105 2.327578 3.897558 40 H 6.933895 2.574146 2.602535 5.817144 4.981777 41 H 8.296692 5.180788 2.588291 4.749392 5.414544 42 H 5.646892 2.978781 5.845176 4.862383 2.124133 43 H 2.443595 6.793188 11.058126 6.062233 6.581110 44 H 7.928732 5.984981 6.573575 4.656922 3.121043 45 H 4.426278 8.665315 12.604260 6.936560 7.929315 46 H 4.887392 7.431185 10.068726 3.950011 6.183641 47 H 6.765478 10.820595 14.446828 8.406788 9.665295 48 H 7.096328 9.881679 12.314790 6.193471 8.313618 6 7 8 9 10 6 N 0.000000 7 N 5.195043 0.000000 8 N 7.018115 2.251947 0.000000 9 N 7.587457 10.892928 12.978365 0.000000 10 C 3.201730 2.956235 4.401331 10.330067 0.000000 11 C 2.478584 4.453260 5.824280 10.005281 1.553703 12 C 3.566774 2.419630 3.593833 10.407295 1.543436 13 C 4.633333 3.283990 4.146956 11.748516 1.526391 14 C 2.979854 5.376047 6.881342 10.007325 2.538722 15 C 1.294515 4.923085 6.452622 8.843353 2.525520 16 C 5.501966 4.074042 4.241496 12.865168 2.558287 17 C 5.432588 3.606507 4.522695 12.103250 2.540017 18 C 1.375469 6.055679 7.805589 6.845281 4.386283 19 C 6.824038 4.961763 4.702983 14.149111 3.846347 20 C 6.767490 4.573750 4.959376 13.448209 3.829148 21 C 6.072412 2.197268 1.320271 12.451632 3.520097 22 C 2.308807 6.449259 7.896599 7.754569 4.738721 23 C 7.343767 5.146062 5.023716 14.388288 4.310674 24 C 2.447194 6.821739 8.732760 5.378979 5.498711 25 C 6.500365 1.320424 1.351861 12.040539 4.057647 26 C 3.733092 7.961535 9.779849 4.820118 6.771604 27 C 2.817655 6.710201 8.804809 4.821593 5.576613 28 C 4.863264 8.853763 10.760760 3.501610 7.872563 29 C 4.198954 7.743231 9.879679 3.502704 6.867420 30 C 5.053796 8.759839 10.810665 2.586403 7.918537 31 C 6.446537 9.909982 11.986056 1.159346 9.237328 32 H 3.318468 4.919017 5.906095 10.903081 2.133281 33 H 3.002779 2.713710 4.197052 9.435417 2.149534 34 H 3.964448 3.294982 3.911355 11.009347 2.193959 35 H 2.723049 5.313467 7.082251 9.197572 2.807672 36 H 4.011505 5.450435 6.766843 10.951516 2.749293 37 H 3.221714 6.383483 7.831528 10.053572 3.485251 38 H 3.782004 2.024129 4.125280 9.690111 1.926925 39 H 5.189274 3.556988 4.898059 11.383614 2.705870 40 H 7.565892 5.763480 5.182582 15.000266 4.704875 41 H 7.498183 5.183093 5.600932 13.838227 4.699006 42 H 6.375156 3.221530 2.147717 13.011161 3.913942 43 H 3.347980 7.278387 8.620439 7.726032 5.746739 44 H 7.231670 2.096506 2.143625 12.286259 4.891620 45 H 4.093631 8.313278 9.966624 5.620305 7.049271 46 H 2.434546 6.011796 8.165470 5.639197 4.812415 47 H 5.827072 9.776209 11.615187 3.481900 8.842569 48 H 4.825738 7.930150 10.131756 3.483991 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167767 3.064628 1.389799 3.847731 4.481991 17 C 3.535404 3.650809 1.392152 3.571225 4.869756 18 C 3.659336 4.389918 5.858012 4.258086 2.213695 19 C 4.437492 4.369107 2.443041 4.858846 5.813937 20 C 4.709461 4.805664 2.431492 4.633048 6.124050 21 C 4.792729 2.523679 3.431075 5.994748 5.372747 22 C 3.902273 4.468623 6.135047 4.768923 2.429588 23 C 5.049089 5.067986 2.784303 5.161340 6.495274 24 C 4.917640 5.528301 6.988330 5.287370 3.573093 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146771 6.635934 8.274187 6.575664 4.716040 27 C 5.187959 5.823488 7.003821 5.292669 4.105376 28 C 7.332085 7.776341 9.373391 7.633560 5.959290 29 C 6.545844 7.093286 8.268679 6.555615 5.487095 30 C 7.507948 7.980764 9.375650 7.629146 6.285988 31 C 8.879507 9.308889 10.672531 8.926954 7.694595 32 H 1.090641 2.805693 2.628632 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621314 34 H 2.715229 1.085615 2.893405 4.194195 3.008214 35 H 2.151777 4.155426 3.522552 1.086930 2.716075 36 H 2.163931 4.222450 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752026 3.734429 39 H 3.712560 3.898034 2.124242 3.552342 4.882934 40 H 5.155585 5.039704 3.415712 5.651995 6.463824 41 H 5.584108 5.719303 3.413945 5.321584 6.972913 42 H 4.942926 2.859630 3.754552 6.230475 5.511272 43 H 4.934082 5.325252 7.128366 5.814116 3.485650 44 H 6.436583 4.442722 4.782297 7.211629 7.009793 45 H 6.334678 6.778879 8.536792 6.902050 4.844270 46 H 4.531230 5.256127 6.165931 4.509292 3.695566 47 H 8.270658 8.661523 10.351787 8.615396 6.853901 48 H 7.004954 7.550402 8.521507 6.865133 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614468 6.742100 0.000000 19 C 1.380241 2.780110 7.969035 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406296 4.185156 6.825077 4.135123 4.807200 22 C 6.627505 7.217568 1.368473 7.980939 8.490258 23 C 2.357963 2.380152 8.592981 1.383375 1.382161 24 C 7.881469 7.711509 1.466544 9.225507 9.080087 25 C 4.523836 4.143237 7.337638 5.119459 4.774757 26 C 9.087280 9.062015 2.503305 10.448242 10.429215 27 C 8.078006 7.488762 2.473293 9.367067 8.854550 28 C 10.277136 10.048690 3.768772 11.628332 11.426182 29 C 9.392920 8.650068 3.749522 10.663385 10.002934 30 C 10.419182 9.869267 4.258907 11.731119 11.237915 31 C 11.761259 11.082822 5.685944 13.057193 12.439414 32 H 2.761579 3.824066 4.306196 3.977803 4.789459 33 H 4.117273 4.454048 3.617687 5.440106 5.704796 34 H 2.947995 4.202084 4.637316 4.235026 5.204266 35 H 4.566869 3.786212 4.039141 5.583875 4.947039 36 H 3.394641 2.931280 5.316830 4.169750 3.784817 37 H 4.568007 4.564957 4.303035 5.521087 5.514578 38 H 3.952276 2.851352 4.887857 4.999290 4.159765 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858921 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694962 7.053594 4.010627 5.209772 43 H 7.539528 8.249237 2.209788 8.884448 9.510189 44 H 5.392092 4.657551 8.076715 5.859176 5.171168 45 H 9.207916 9.452213 2.733507 10.575134 10.796878 46 H 7.318959 6.535633 2.657482 8.560228 7.886849 47 H 11.204513 11.073742 4.641905 12.566114 12.451268 48 H 9.732065 8.733698 4.614226 10.944519 10.048968 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762301 8.797956 0.000000 24 C 7.878612 2.532867 9.734279 0.000000 25 C 2.085930 7.652768 5.207255 8.105133 0.000000 26 C 8.906071 3.021464 11.032091 1.398743 9.206078 27 C 8.104447 3.763969 9.682237 1.398495 7.991980 28 C 9.983166 4.400941 12.126406 2.417226 10.079489 29 C 9.272686 4.943522 10.907296 2.417659 8.979677 30 C 10.153767 5.204282 12.074618 2.792577 9.980291 31 C 11.406250 6.607972 13.338709 4.219634 11.089668 32 H 4.768567 4.223064 4.824141 5.677383 5.909250 33 H 3.240420 3.776881 6.089426 4.642048 3.879258 34 H 2.643291 4.396715 5.189314 5.919767 4.126104 35 H 6.313291 4.840972 5.711871 4.818372 6.491325 36 H 5.974593 5.788530 4.304071 6.340349 6.423945 37 H 6.864764 4.694056 5.912767 5.331797 7.509857 38 H 3.744702 5.587400 5.047730 5.585474 3.223569 39 H 4.672174 7.181949 3.363874 7.314769 4.223440 40 H 4.584980 8.497382 2.156068 9.953552 5.815340 41 H 5.639998 9.352900 2.136454 9.738874 5.285538 42 H 1.077141 6.814447 4.892891 8.220917 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436298 44 H 3.126614 8.501051 5.733567 8.715846 1.076988 45 H 9.008613 2.724173 11.278823 2.156087 9.527861 46 H 7.515332 4.023435 8.777890 2.138731 7.299332 47 H 10.822137 5.060441 13.114496 3.397067 10.976559 48 H 9.635747 5.881503 11.055441 3.397677 9.127321 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114935 8.060055 7.489068 8.365823 33 H 5.695720 4.976557 6.799549 6.207678 7.024825 34 H 6.917461 6.425306 8.151064 7.736767 8.517299 35 H 6.166105 4.570952 7.090865 5.751009 6.917347 36 H 7.647264 6.265152 8.686717 7.492914 8.623352 37 H 6.512478 5.468127 7.586726 6.707444 7.675682 38 H 6.887034 5.273240 7.747548 6.349524 7.517224 39 H 8.693798 6.914027 9.572506 7.983117 9.260659 40 H 11.119436 10.201002 12.348092 11.524685 12.538551 41 H 11.113131 9.380827 12.035428 10.449429 11.737694 42 H 9.182998 8.602571 10.339701 9.826431 10.637112 43 H 2.913320 4.307052 4.246296 5.305729 5.284607 44 H 9.819659 8.462233 10.591214 9.341160 10.375219 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341783 3.322682 0.000000 34 H 9.886244 2.565251 1.773227 0.000000 35 H 8.152830 3.051509 4.234175 4.681993 0.000000 36 H 9.892008 2.505137 4.715657 4.516769 1.771068 37 H 8.973413 2.479928 4.891431 4.823016 1.768440 38 H 8.688023 4.021712 2.538028 3.479886 3.448043 39 H 10.405974 4.269861 4.487345 4.652018 3.446326 40 H 13.891137 4.515131 6.118418 4.702039 6.468370 41 H 12.874687 5.757683 6.553063 6.206231 5.492552 42 H 11.936008 4.685962 3.633570 2.541752 6.704945 43 H 6.618128 5.157120 4.593342 5.157136 5.899029 44 H 11.396570 6.843621 4.765999 5.174036 7.100782 45 H 4.570971 6.836611 5.865826 6.895574 6.650226 46 H 4.586521 5.539873 4.524952 5.958764 3.686504 47 H 2.666467 8.938912 7.668186 8.969836 8.116813 48 H 2.667200 8.010817 6.718848 8.293344 5.949824 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789102 0.000000 39 H 3.046418 4.599166 2.390653 0.000000 40 H 4.994799 6.192360 5.970179 4.938495 0.000000 41 H 4.430768 6.196510 4.715914 2.495081 4.285203 42 H 6.209637 6.989636 4.556366 5.338322 4.225033 43 H 6.830802 5.667526 6.562425 8.233628 9.334853 44 H 7.100687 8.264438 3.741262 4.581375 6.583579 45 H 7.981696 6.759201 7.385332 9.195612 11.159100 46 H 5.409131 4.818963 4.404754 5.906544 9.444285 47 H 9.681146 8.514753 8.760335 10.623423 13.249253 48 H 7.714017 7.088268 6.465761 7.962764 11.861781 41 42 43 44 45 41 H 0.000000 42 H 6.128595 0.000000 43 H 10.391717 7.461000 0.000000 44 H 5.482550 4.154860 9.288138 0.000000 45 H 11.553771 9.165576 2.252276 10.218952 0.000000 46 H 8.366605 8.073661 4.772869 7.742130 4.281011 47 H 13.082164 11.133683 4.696167 11.496046 2.449882 48 H 10.389596 10.275706 6.323409 9.379234 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941873325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543632785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000603 -0.000003415 -0.000002088 2 9 0.000000348 -0.000003674 -0.000000968 3 9 0.000000315 -0.000000278 -0.000000851 4 8 -0.000000217 0.000001379 0.000000665 5 7 -0.000000503 -0.000001893 0.000002998 6 7 0.000000388 0.000000276 -0.000001381 7 7 -0.000001049 -0.000000294 0.000003929 8 7 -0.000001049 -0.000002358 0.000005112 9 7 -0.000000290 0.000005458 0.000000849 10 6 0.000000138 -0.000000350 -0.000000111 11 6 0.000000520 -0.000000672 -0.000001989 12 6 -0.000000260 -0.000001915 0.000001340 13 6 0.000000135 -0.000000305 -0.000000319 14 6 0.000000786 0.000001005 -0.000003310 15 6 0.000000466 -0.000001079 -0.000001809 16 6 0.000000128 -0.000002032 -0.000000734 17 6 -0.000000088 0.000001337 -0.000000062 18 6 0.000000281 -0.000000618 -0.000001341 19 6 0.000000334 -0.000002002 -0.000000989 20 6 -0.000000012 0.000001361 -0.000000165 21 6 -0.000001027 -0.000003095 0.000003700 22 6 0.000000540 -0.000002503 -0.000001644 23 6 0.000000137 -0.000000304 -0.000000816 24 6 0.000000191 0.000000686 -0.000000796 25 6 -0.000001391 -0.000000694 0.000005405 26 6 0.000000175 0.000000013 -0.000000854 27 6 -0.000000008 0.000002584 -0.000000315 28 6 0.000000093 0.000001248 -0.000000450 29 6 -0.000000108 0.000003844 0.000000078 30 6 0.000000004 0.000003160 0.000000072 31 6 -0.000000477 0.000004368 0.000000593 32 1 0.000000670 -0.000001953 -0.000002585 33 1 -0.000000359 -0.000001703 0.000001725 34 1 -0.000000081 -0.000003412 0.000000758 35 1 0.000000613 0.000002322 -0.000002743 36 1 0.000000813 0.000001346 -0.000003437 37 1 0.000001136 0.000000749 -0.000004680 38 1 -0.000000548 0.000001492 0.000001946 39 1 -0.000000151 0.000002631 0.000000336 40 1 0.000000417 -0.000003332 -0.000001354 41 1 -0.000000056 0.000002688 -0.000000016 42 1 -0.000000605 -0.000004587 0.000003105 43 1 0.000000498 -0.000003470 -0.000001627 44 1 -0.000001558 0.000000315 0.000006399 45 1 0.000000338 -0.000001465 -0.000001222 46 1 -0.000000021 0.000003111 -0.000000355 47 1 0.000000061 0.000000713 -0.000000431 48 1 -0.000000269 0.000005315 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006399 RMS 0.000001937 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 0.000000035 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= -2.86D-11 DEPred=-4.04D-12 R= 7.09D+00 Trust test= 7.09D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.72529269D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 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 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 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2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.287474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741470 -1.575609 2.602837 2 9 0 -3.555518 -0.939197 1.736265 3 9 0 -6.925963 -0.954083 -1.501468 4 8 0 -0.782207 0.310134 -1.217518 5 7 0 -2.177659 1.986192 0.806233 6 7 0 1.561673 -1.046290 0.238704 7 7 0 -1.968581 2.726219 -0.303393 8 7 0 -3.789718 3.459426 0.799845 9 7 0 8.652812 0.785397 -1.743762 10 6 0 -1.501966 -0.187023 -0.117414 11 6 0 -0.865045 -1.549578 0.272161 12 6 0 -1.371990 0.812377 1.051560 13 6 0 -2.968247 -0.396566 -0.486173 14 6 0 -0.773325 -2.476915 -0.936308 15 6 0 0.490029 -1.368828 0.889334 16 6 0 -3.929121 -0.765145 0.447857 17 6 0 -3.408115 -0.224611 -1.795767 18 6 0 2.653994 -0.937606 1.067521 19 6 0 -5.261122 -0.958809 0.142358 20 6 0 -4.735921 -0.409045 -2.155702 21 6 0 -3.272552 2.426768 1.439587 22 6 0 2.394058 -1.187732 2.387592 23 6 0 -5.639512 -0.773201 -1.175253 24 6 0 3.949909 -0.572971 0.485801 25 6 0 -2.960306 3.596858 -0.258793 26 6 0 5.119899 -0.547944 1.251945 27 6 0 4.023277 -0.240697 -0.870664 28 6 0 6.329630 -0.198245 0.684518 29 6 0 5.228545 0.109719 -1.449166 30 6 0 6.390547 0.133372 -0.673013 31 6 0 7.638642 0.493289 -1.263955 32 1 0 -1.521601 -1.989191 1.023941 33 1 0 -0.327883 1.109789 1.131707 34 1 0 -1.694861 0.379517 1.993339 35 1 0 -0.095314 -2.053747 -1.672954 36 1 0 -1.753104 -2.610042 -1.391979 37 1 0 -0.396283 -3.451827 -0.632679 38 1 0 -1.016357 1.248812 -1.307202 39 1 0 -2.679277 0.054709 -2.541715 40 1 0 -5.972492 -1.239936 0.903187 41 1 0 -5.070500 -0.274786 -3.173313 42 1 0 -3.641600 1.975398 2.345292 43 1 0 3.068407 -1.165640 3.226091 44 1 0 -3.080720 4.355177 -1.014013 45 1 0 5.090440 -0.809594 2.300163 46 1 0 3.118796 -0.260867 -1.459966 47 1 0 7.229047 -0.182702 1.282672 48 1 0 5.277288 0.366088 -2.497559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429455 0.000000 3 F 8.719011 4.673653 0.000000 4 O 4.524680 4.239919 6.278901 0.000000 5 N 4.943230 3.364723 6.042938 2.975235 0.000000 6 N 2.557740 5.332898 8.664679 3.074775 4.847746 7 N 5.856302 4.484847 6.289327 2.842636 1.350046 8 N 7.009567 4.503290 5.883123 4.799262 2.183849 9 N 9.330413 12.811250 15.677459 9.461628 11.191223 10 C 3.789584 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546217 2.881775 6.362778 2.397667 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153049 6.363440 2.801214 4.992788 15 C 1.744155 4.155518 7.802877 2.979315 4.287146 16 C 5.207226 1.352726 3.580032 3.719242 3.281144 17 C 6.196125 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245419 9.918445 4.311117 5.653471 19 C 6.516557 2.334526 2.339633 4.849758 4.315265 20 C 7.348903 4.101441 2.349760 4.126652 4.588565 21 C 5.786583 3.390842 5.781640 4.212145 1.339416 22 C 1.711089 5.990279 10.101592 5.032800 5.785766 23 C 7.458871 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617690 11.062507 5.106279 6.648239 25 C 6.974704 4.991025 6.162933 4.057811 2.083522 26 C 4.695918 8.697730 12.363213 6.455184 7.737884 27 C 4.961599 8.045005 10.990573 4.849371 6.798722 28 C 6.066680 9.968517 13.455875 7.379323 8.784107 29 C 6.276377 9.402497 12.201085 6.018552 7.966168 30 C 6.750103 10.289764 13.386498 7.195564 8.890178 31 C 8.173335 11.677437 14.638272 8.422968 10.142692 32 H 2.790242 2.397229 6.054442 3.295108 4.035031 33 H 3.243317 3.870589 7.397826 2.522839 2.072604 34 H 3.182722 2.295025 6.430909 3.338766 2.055169 35 H 4.383060 4.983774 6.920725 2.503432 5.177223 36 H 4.821982 3.978231 5.432555 3.082289 5.112510 37 H 3.909378 4.680381 7.044873 3.826659 5.900493 38 H 5.133782 4.527407 6.309828 0.971590 2.521698 39 H 6.389512 4.478478 4.487105 2.327577 3.897564 40 H 6.933886 2.574146 2.602534 5.817144 4.981774 41 H 8.296689 5.180788 2.588292 4.749391 5.414549 42 H 5.646882 2.978790 5.845208 4.862391 2.124133 43 H 2.443595 6.793176 11.058120 6.062244 6.581107 44 H 7.928743 5.984970 6.573564 4.656925 3.121042 45 H 4.426277 8.665296 12.604253 6.936559 7.929281 46 H 4.887392 7.431184 10.068736 3.950019 6.183637 47 H 6.765477 10.820576 14.446825 8.406785 9.665258 48 H 7.096328 9.881674 12.314803 6.193474 8.313604 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018102 2.251947 0.000000 9 N 7.587457 10.892908 12.978325 0.000000 10 C 3.201725 2.956230 4.401337 10.330059 0.000000 11 C 2.478584 4.453256 5.824284 10.005282 1.553703 12 C 3.566758 2.419630 3.593833 10.407268 1.543436 13 C 4.633332 3.283980 4.146967 11.748514 1.526391 14 C 2.979859 5.376042 6.881352 10.007334 2.538722 15 C 1.294515 4.923086 6.452619 8.843353 2.525520 16 C 5.501963 4.074029 4.241501 12.865162 2.558288 17 C 5.432589 3.606499 4.522715 12.103255 2.540017 18 C 1.375469 6.055676 7.805573 6.845281 4.386279 19 C 6.824036 4.961749 4.702991 14.149109 3.846348 20 C 6.767492 4.573740 4.959398 13.448217 3.829148 21 C 6.072395 2.197268 1.320271 12.451591 3.520103 22 C 2.308807 6.449266 7.896589 7.754568 4.738721 23 C 7.343768 5.146049 5.023733 14.388293 4.310675 24 C 2.447194 6.821730 8.732736 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040513 4.057647 26 C 3.733093 7.961518 9.779810 4.820117 6.771596 27 C 2.817654 6.710198 8.804794 4.821593 5.576610 28 C 4.863265 8.853743 10.760718 3.501610 7.872555 29 C 4.198954 7.743222 9.879659 3.502704 6.867415 30 C 5.053797 8.759823 10.810632 2.586403 7.918530 31 C 6.446537 9.909964 11.986019 1.159346 9.237321 32 H 3.318469 4.919014 5.906099 10.903082 2.133281 33 H 3.002758 2.713715 4.197050 9.435382 2.149534 34 H 3.964428 3.294982 3.911354 11.009315 2.193959 35 H 2.723052 5.313464 7.082262 9.197579 2.807674 36 H 4.011508 5.450426 6.766856 10.951523 2.749292 37 H 3.221724 6.383479 7.831535 10.053591 3.485251 38 H 3.782005 2.024128 4.125287 9.690106 1.926924 39 H 5.189277 3.556985 4.898081 11.383623 2.705870 40 H 7.565889 5.763465 5.182586 15.000261 4.704876 41 H 7.498186 5.183085 5.600958 13.838240 4.699006 42 H 6.375136 3.221530 2.147717 13.011112 3.913952 43 H 3.347980 7.278398 8.620429 7.726031 5.746741 44 H 7.231664 2.096506 2.143625 12.286238 4.891619 45 H 4.093633 8.313257 9.966579 5.620304 7.049261 46 H 2.434544 6.011801 8.165470 5.639197 4.812415 47 H 5.827073 9.776185 11.615137 3.481899 8.842559 48 H 4.825738 7.930145 10.131743 3.483992 7.206199 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889661 3.057475 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064629 1.389799 3.847741 4.481988 17 C 3.535402 3.650811 1.392152 3.571227 4.869756 18 C 3.659336 4.389902 5.858010 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858857 5.813935 20 C 4.709460 4.805667 2.431492 4.633052 6.124049 21 C 4.792733 2.523679 3.431088 5.994757 5.372741 22 C 3.902273 4.468617 6.135045 4.768922 2.429588 23 C 5.049090 5.067988 2.784303 5.161348 6.495273 24 C 4.917640 5.528280 6.988328 5.287375 3.573093 25 C 5.581920 3.463107 3.999900 6.490966 6.154758 26 C 6.146772 6.635907 8.274181 6.575673 4.716040 27 C 5.187958 5.823472 7.003823 5.292672 4.105376 28 C 7.332086 7.776312 9.373386 7.633570 5.959291 29 C 6.545844 7.093266 8.268680 6.555619 5.487095 30 C 7.507949 7.980739 9.375648 7.629154 6.285988 31 C 8.879507 9.308862 10.672529 8.926962 7.694595 32 H 1.090641 2.805696 2.628628 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164078 2.621310 34 H 2.715227 1.085616 2.893406 4.194195 3.008203 35 H 2.151777 4.155424 3.522561 1.086930 2.716074 36 H 2.163931 4.222450 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727812 38 H 3.216873 2.425018 2.681647 3.752023 3.734436 39 H 3.712556 3.898036 2.124242 3.552338 4.882935 40 H 5.155588 5.039705 3.415712 5.652008 6.463822 41 H 5.584106 5.719305 3.413945 5.321586 6.972913 42 H 4.942932 2.859630 3.754572 6.230489 5.511263 43 H 4.934081 5.325248 7.128364 5.814114 3.485650 44 H 6.436582 4.442722 4.782293 7.211629 7.009794 45 H 6.334680 6.778849 8.536784 6.902061 4.844270 46 H 4.531229 5.256119 6.165937 4.509290 3.695565 47 H 8.270659 8.661492 10.351780 8.615408 6.853901 48 H 7.004954 7.550386 8.521511 6.865136 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742102 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406305 4.185176 6.825056 4.135135 4.807222 22 C 6.627498 7.217569 1.368473 7.980931 8.490257 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711512 1.466544 9.225504 9.080090 25 C 4.523829 4.143241 7.337631 5.119451 4.774760 26 C 9.087271 9.062015 2.503306 10.448234 10.429216 27 C 8.078005 7.488769 2.473293 9.367068 8.854558 28 C 10.277127 10.048691 3.768772 11.628324 11.426185 29 C 9.392918 8.650075 3.749522 10.663387 10.002943 30 C 10.419176 9.869271 4.258907 11.731117 11.237921 31 C 11.761253 11.082826 5.685944 13.057190 12.439422 32 H 2.761577 3.824059 4.306196 3.977800 4.789451 33 H 4.117273 4.454049 3.617670 5.440106 5.704797 34 H 2.947996 4.202087 4.637294 4.235029 5.204269 35 H 4.566881 3.786221 4.039142 5.583889 4.947052 36 H 3.394656 2.931278 5.316831 4.169766 3.784819 37 H 4.568014 4.564956 4.303043 5.521094 5.514578 38 H 3.952272 2.851347 4.887863 4.999285 4.159759 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402395 41 H 3.828325 2.159554 8.836957 3.390855 1.079584 42 H 3.345669 4.694989 7.053565 4.010653 5.209804 43 H 7.539521 8.249238 2.209788 8.884439 9.510188 44 H 5.392082 4.657551 8.076712 5.859163 5.171166 45 H 9.207903 9.452210 2.733507 10.575123 10.796876 46 H 7.318963 6.535644 2.657482 8.560234 7.886861 47 H 11.204502 11.073742 4.641905 12.566105 12.451269 48 H 9.732066 8.733708 4.614226 10.944524 10.048982 21 22 23 24 25 21 C 0.000000 22 C 6.787768 0.000000 23 C 4.762320 8.797952 0.000000 24 C 7.878584 2.532867 9.734279 0.000000 25 C 2.085930 7.652769 5.207252 8.105120 0.000000 26 C 8.906029 3.021463 11.032088 1.398743 9.206054 27 C 8.104428 3.763969 9.682243 1.398494 7.991974 28 C 9.983121 4.400940 12.126405 2.417226 10.079462 29 C 9.272662 4.943522 10.907302 2.417659 8.979666 30 C 10.153730 5.204282 12.074620 2.792577 9.980269 31 C 11.406210 6.607972 13.338712 4.219634 11.089643 32 H 4.768572 4.223063 4.824135 5.677384 5.909249 33 H 3.240416 3.776879 6.089427 4.642023 3.879260 34 H 2.643290 4.396700 5.189317 5.919741 4.126104 35 H 6.313300 4.840970 5.711886 4.818376 6.491330 36 H 5.974608 5.788530 4.304082 6.340353 6.423945 37 H 6.864771 4.694056 5.912772 5.331809 7.509858 38 H 3.744709 5.587413 5.047724 5.585476 3.223573 39 H 4.672194 7.181954 3.363874 7.314775 4.223450 40 H 4.584989 8.497373 2.156068 9.953547 5.815329 41 H 5.640022 9.352901 2.136454 9.738881 5.285544 42 H 1.077141 6.814422 4.892922 8.220881 3.142381 43 H 7.503649 1.076251 9.764922 2.938961 8.436302 44 H 3.126614 8.501056 5.733557 8.715838 1.076988 45 H 9.008566 2.724171 11.278817 2.156087 9.527832 46 H 7.515325 4.023436 8.777899 2.138731 7.299338 47 H 10.822086 5.060440 13.114492 3.397067 10.976525 48 H 9.635729 5.881503 11.055451 3.397676 9.127316 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489069 8.365825 33 H 5.695688 4.976534 6.799515 6.207651 7.024793 34 H 6.917428 6.425285 8.151029 7.736743 8.517268 35 H 6.166111 4.570953 7.090872 5.751012 6.917353 36 H 7.647272 6.265154 8.686725 7.492916 8.623358 37 H 6.512497 5.468135 7.586746 6.707455 7.675698 38 H 6.887032 5.273245 7.747544 6.349526 7.517222 39 H 8.693802 6.914037 9.572511 7.983128 9.260667 40 H 11.119426 10.201001 12.348083 11.524685 12.538546 41 H 11.113134 9.380838 12.035434 10.449442 11.737704 42 H 9.182947 8.602545 10.339647 9.826400 10.637067 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819639 8.462233 10.591192 9.341154 10.375203 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341750 3.322687 0.000000 34 H 9.886212 2.565254 1.773227 0.000000 35 H 8.152836 3.051509 4.234166 4.681990 0.000000 36 H 9.892015 2.505139 4.715653 4.516773 1.771068 37 H 8.973431 2.479927 4.891428 4.823015 1.768440 38 H 8.688019 4.021712 2.538031 3.479887 3.448042 39 H 10.405982 4.269853 4.487346 4.652021 3.446331 40 H 13.891132 4.515130 6.118418 4.702041 6.468386 41 H 12.874699 5.757674 6.553065 6.206235 5.492563 42 H 11.935961 4.685971 3.633564 2.541750 6.704957 43 H 6.618127 5.157119 4.593344 5.157123 5.899026 44 H 11.396551 6.843618 4.766002 5.174035 7.100786 45 H 4.570971 6.836613 5.865794 6.895537 6.650234 46 H 4.586521 5.539873 4.524938 5.958751 3.686501 47 H 2.666466 8.938914 7.668149 8.969798 8.116822 48 H 2.667199 8.010817 6.718825 8.293323 5.949825 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929471 4.789100 0.000000 39 H 3.046407 4.599160 2.390650 0.000000 40 H 4.994818 6.192370 5.970173 4.938494 0.000000 41 H 4.430766 6.196508 4.715909 2.495081 4.285202 42 H 6.209659 6.989646 4.556374 5.338347 4.225056 43 H 6.830801 5.667525 6.562440 8.233633 9.334842 44 H 7.100683 8.264437 3.741264 4.581381 6.583563 45 H 7.981705 6.759222 7.385329 9.195613 11.159086 46 H 5.409128 4.818964 4.404765 5.906557 9.444289 47 H 9.681156 8.514775 8.760329 10.623426 13.249241 48 H 7.714018 7.088276 6.465765 7.962778 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128628 0.000000 43 H 10.391718 7.460973 0.000000 44 H 5.482550 4.154861 9.288147 0.000000 45 H 11.553772 9.165518 2.252272 10.218927 0.000000 46 H 8.366619 8.073650 4.772870 7.742140 4.281010 47 H 13.082168 11.133621 4.696165 11.496017 2.449882 48 H 10.389613 10.275682 6.323410 9.379234 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944819077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546578624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000663 -0.000003373 -0.000002115 2 9 0.000000397 -0.000003654 -0.000001079 3 9 0.000000138 -0.000000308 -0.000000954 4 8 -0.000000193 0.000001487 0.000000565 5 7 -0.000000850 -0.000001940 0.000003067 6 7 0.000000275 0.000000121 -0.000001427 7 7 -0.000000945 -0.000000200 0.000004208 8 7 -0.000001369 -0.000002533 0.000005145 9 7 -0.000000440 0.000005429 0.000000890 10 6 -0.000000076 -0.000000347 0.000000014 11 6 0.000000554 -0.000000784 -0.000001990 12 6 -0.000000316 -0.000002001 0.000001314 13 6 0.000000049 -0.000000399 -0.000000274 14 6 0.000000755 0.000001101 -0.000003267 15 6 0.000000420 -0.000001046 -0.000001771 16 6 0.000000365 -0.000001939 -0.000000815 17 6 0.000000032 0.000001340 0.000000023 18 6 0.000000409 -0.000000539 -0.000001205 19 6 0.000000257 -0.000002042 -0.000000983 20 6 0.000000033 0.000001400 -0.000000296 21 6 -0.000000595 -0.000003180 0.000003651 22 6 0.000000406 -0.000002536 -0.000001592 23 6 0.000000246 -0.000000311 -0.000000560 24 6 0.000000150 0.000000670 -0.000000869 25 6 -0.000001187 -0.000000609 0.000005216 26 6 0.000000283 0.000000020 -0.000000803 27 6 0.000000040 0.000002638 -0.000000423 28 6 0.000000064 0.000001220 -0.000000437 29 6 -0.000000108 0.000003852 0.000000090 30 6 -0.000000160 0.000003157 0.000000041 31 6 -0.000000178 0.000004409 0.000000502 32 1 0.000000721 -0.000001967 -0.000002595 33 1 -0.000000372 -0.000001709 0.000001700 34 1 -0.000000088 -0.000003336 0.000000740 35 1 0.000000589 0.000002299 -0.000002733 36 1 0.000000800 0.000001334 -0.000003452 37 1 0.000001133 0.000000747 -0.000004681 38 1 -0.000000492 0.000001478 0.000001930 39 1 -0.000000177 0.000002636 0.000000323 40 1 0.000000448 -0.000003338 -0.000001338 41 1 -0.000000086 0.000002699 -0.000000049 42 1 -0.000000619 -0.000004520 0.000003043 43 1 0.000000510 -0.000003474 -0.000001615 44 1 -0.000001613 0.000000386 0.000006368 45 1 0.000000343 -0.000001487 -0.000001187 46 1 -0.000000006 0.000003139 -0.000000358 47 1 0.000000075 0.000000682 -0.000000402 48 1 -0.000000280 0.000005331 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000042 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= 4.59D-11 DEPred=-6.29D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.67723597D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 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0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 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0.00000 0.00000 -3.13871 D102 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.099912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741476 -1.575585 2.602851 2 9 0 -3.555524 -0.939205 1.736262 3 9 0 -6.925952 -0.954095 -1.501490 4 8 0 -0.782202 0.310142 -1.217501 5 7 0 -2.177672 1.986196 0.806238 6 7 0 1.561676 -1.046288 0.238712 7 7 0 -1.968574 2.726231 -0.303379 8 7 0 -3.789746 3.459414 0.799818 9 7 0 8.652811 0.785378 -1.743785 10 6 0 -1.501966 -0.187018 -0.117402 11 6 0 -0.865043 -1.549571 0.272177 12 6 0 -1.372003 0.812383 1.051573 13 6 0 -2.968243 -0.396566 -0.486171 14 6 0 -0.773324 -2.476911 -0.936290 15 6 0 0.490033 -1.368817 0.889346 16 6 0 -3.929121 -0.765151 0.447853 17 6 0 -3.408105 -0.224608 -1.795766 18 6 0 2.653999 -0.937599 1.067526 19 6 0 -5.261120 -0.958820 0.142346 20 6 0 -4.735908 -0.409045 -2.155710 21 6 0 -3.272584 2.426757 1.439568 22 6 0 2.394064 -1.187714 2.387600 23 6 0 -5.639504 -0.773209 -1.175266 24 6 0 3.949913 -0.572971 0.485800 25 6 0 -2.960309 3.596860 -0.258799 26 6 0 5.119912 -0.547977 1.251932 27 6 0 4.023271 -0.240669 -0.870659 28 6 0 6.329641 -0.198284 0.684500 29 6 0 5.228538 0.109742 -1.449166 30 6 0 6.390549 0.133362 -0.673026 31 6 0 7.638642 0.493274 -1.263973 32 1 0 -1.521597 -1.989183 1.023959 33 1 0 -0.327897 1.109797 1.131728 34 1 0 -1.694881 0.379523 1.993350 35 1 0 -0.095320 -2.053741 -1.672941 36 1 0 -1.753105 -2.610046 -1.391954 37 1 0 -0.396274 -3.451819 -0.632660 38 1 0 -1.016347 1.248822 -1.307182 39 1 0 -2.679264 0.054718 -2.541710 40 1 0 -5.972493 -1.239953 0.903171 41 1 0 -5.070483 -0.274784 -3.173322 42 1 0 -3.641649 1.975379 2.345262 43 1 0 3.068415 -1.165614 3.226098 44 1 0 -3.080713 4.355182 -1.014017 45 1 0 5.090460 -0.809652 2.300144 46 1 0 3.118784 -0.260814 -1.459952 47 1 0 7.229065 -0.182768 1.282644 48 1 0 5.277273 0.366132 -2.497555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524671 4.239918 6.278902 0.000000 5 N 4.943229 3.364728 6.042937 2.975233 0.000000 6 N 2.557740 5.332904 8.664677 3.074772 4.847758 7 N 5.856293 4.484860 6.289345 2.842637 1.350046 8 N 7.009572 4.503291 5.883100 4.799251 2.183849 9 N 9.330413 12.811259 15.677446 9.461622 11.191244 10 C 3.789581 2.866872 5.650108 1.405506 2.456124 11 C 2.830834 3.123265 6.343114 2.384226 3.809181 12 C 3.546215 2.881775 6.362776 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823628 14 C 3.953799 4.153037 6.363430 2.801218 4.992787 15 C 1.744155 4.155522 7.802879 2.979310 4.287151 16 C 5.207235 1.352726 3.580033 3.719242 3.281147 17 C 6.196128 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245429 9.918446 4.311111 5.653484 19 C 6.516567 2.334526 2.339633 4.849759 4.315267 20 C 7.348908 4.101441 2.349760 4.126652 4.588561 21 C 5.786592 3.390838 5.781615 4.212135 1.339416 22 C 1.711089 5.990293 10.101599 5.032791 5.785774 23 C 7.458879 3.584344 1.339436 4.976828 4.850253 24 C 3.972557 7.617701 11.062504 5.106273 6.648256 25 C 6.974700 4.991035 6.162937 4.057804 2.083522 26 C 4.695920 8.697748 12.363215 6.455185 7.737920 27 C 4.961598 8.045007 10.990560 4.849357 6.798721 28 C 6.066681 9.968534 13.455874 7.379323 8.784141 29 C 6.276376 9.402499 12.201070 6.018540 7.966170 30 C 6.750103 10.289774 13.386490 7.195558 8.890198 31 C 8.173335 11.677447 14.638261 8.422963 10.142712 32 H 2.790244 2.397226 6.054449 3.295109 4.035030 33 H 3.243306 3.870588 7.397825 2.522839 2.072603 34 H 3.182730 2.295024 6.430906 3.338766 2.055168 35 H 4.383065 4.983761 6.920704 2.503433 5.177220 36 H 4.821983 3.978211 5.432542 3.082302 5.112509 37 H 3.909382 4.680373 7.044869 3.826661 5.900493 38 H 5.133768 4.527410 6.309836 0.971590 2.521694 39 H 6.389512 4.478477 4.487105 2.327578 3.897558 40 H 6.933898 2.574146 2.602536 5.817144 4.981777 41 H 8.296693 5.180788 2.588291 4.749392 5.414543 42 H 5.646900 2.978775 5.845166 4.862380 2.124133 43 H 2.443596 6.793191 11.058128 6.062233 6.581113 44 H 7.928736 5.984982 6.573576 4.656920 3.121043 45 H 4.426279 8.665321 12.604262 6.936564 7.929329 46 H 4.887391 7.431177 10.068718 3.949995 6.183616 47 H 6.765479 10.820598 14.446828 8.406788 9.665302 48 H 7.096327 9.881671 12.314781 6.193457 8.313594 6 7 8 9 10 6 N 0.000000 7 N 5.195039 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587456 10.892911 12.978352 0.000000 10 C 3.201729 2.956236 4.401328 10.330062 0.000000 11 C 2.478584 4.453260 5.824278 10.005280 1.553703 12 C 3.566773 2.419630 3.593833 10.407288 1.543436 13 C 4.633332 3.283993 4.146952 11.748510 1.526391 14 C 2.979856 5.376048 6.881339 10.007327 2.538722 15 C 1.294515 4.923084 6.452622 8.843353 2.525520 16 C 5.501966 4.074045 4.241492 12.865163 2.558286 17 C 5.432586 3.606511 4.522690 12.103242 2.540017 18 C 1.375469 6.055676 7.805590 6.845281 4.386282 19 C 6.824037 4.961767 4.702978 14.149106 3.846347 20 C 6.767488 4.573754 4.959369 13.448201 3.829148 21 C 6.072410 2.197268 1.320271 12.451623 3.520094 22 C 2.308807 6.449260 7.896604 7.754569 4.738722 23 C 7.343766 5.146066 5.023710 14.388282 4.310674 24 C 2.447193 6.821732 8.732757 5.378979 5.498709 25 C 6.500361 1.320424 1.351861 12.040522 4.057646 26 C 3.733091 7.961537 9.779856 4.820118 6.771605 27 C 2.817655 6.710180 8.804791 4.821593 5.576605 28 C 4.863263 8.853760 10.760764 3.501610 7.872563 29 C 4.198954 7.743208 9.879660 3.502703 6.867412 30 C 5.053796 8.759826 10.810657 2.586403 7.918533 31 C 6.446537 9.909967 11.986045 1.159346 9.237324 32 H 3.318468 4.919019 5.906094 10.903080 2.133281 33 H 3.002776 2.713708 4.197054 9.435409 2.149534 34 H 3.964448 3.294983 3.911356 11.009342 2.193960 35 H 2.723053 5.313466 7.082245 9.197576 2.807670 36 H 4.011507 5.450439 6.766839 10.951519 2.749295 37 H 3.221714 6.383484 7.831525 10.053575 3.485251 38 H 3.782000 2.024129 4.125277 9.690099 1.926925 39 H 5.189271 3.556992 4.898054 11.383605 2.705871 40 H 7.565891 5.763483 5.182578 15.000262 4.704875 41 H 7.498181 5.183097 5.600925 13.838219 4.699006 42 H 6.375156 3.221530 2.147716 13.011155 3.913939 43 H 3.347980 7.278387 8.620446 7.726033 5.746740 44 H 7.231665 2.096506 2.143625 12.286238 4.891619 45 H 4.093631 8.313288 9.966642 5.620305 7.049275 46 H 2.434546 6.011765 8.165442 5.639196 4.812403 47 H 5.827071 9.776212 11.615197 3.481901 8.842571 48 H 4.825738 7.930118 10.131727 3.483991 7.206191 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057469 0.000000 15 C 1.499933 2.872477 3.846686 2.481309 0.000000 16 C 3.167767 3.064628 1.389799 3.847730 4.481991 17 C 3.535404 3.650809 1.392152 3.571224 4.869756 18 C 3.659336 4.389918 5.858011 4.258087 2.213695 19 C 4.437493 4.369106 2.443041 4.858845 5.813937 20 C 4.709461 4.805664 2.431492 4.633047 6.124049 21 C 4.792728 2.523679 3.431071 5.994745 5.372747 22 C 3.902273 4.468626 6.135049 4.768923 2.429588 23 C 5.049089 5.067986 2.784303 5.161338 6.495274 24 C 4.917639 5.528299 6.988328 5.287371 3.573092 25 C 5.581919 3.463106 3.999901 6.490963 6.154757 26 C 6.146771 6.635938 8.274188 6.575662 4.716039 27 C 5.187958 5.823476 7.003814 5.292675 4.105376 28 C 7.332085 7.776343 9.373390 7.633559 5.959290 29 C 6.545843 7.093274 8.268671 6.555621 5.487095 30 C 7.507948 7.980759 9.375646 7.629149 6.285987 31 C 8.879506 9.308883 10.672526 8.926957 7.694594 32 H 1.090641 2.805692 2.628633 2.154151 2.109414 33 H 2.845978 1.088594 3.443568 4.164083 2.621314 34 H 2.715230 1.085615 2.893405 4.194196 3.008216 35 H 2.151777 4.155426 3.522548 1.086930 2.716077 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727809 38 H 3.216873 2.425015 2.681652 3.752027 3.734428 39 H 3.712560 3.898034 2.124242 3.552341 4.882934 40 H 5.155585 5.039704 3.415712 5.651994 6.463825 41 H 5.584108 5.719303 3.413945 5.321583 6.972912 42 H 4.942924 2.859631 3.754546 6.230471 5.511273 43 H 4.934082 5.325255 7.128367 5.814115 3.485650 44 H 6.436582 4.442722 4.782298 7.211628 7.009791 45 H 6.334678 6.778890 8.536796 6.902045 4.844269 46 H 4.531229 5.256108 6.165921 4.509303 3.695566 47 H 8.270658 8.661529 10.351788 8.615393 6.853901 48 H 7.004954 7.550385 8.521497 6.865142 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742099 0.000000 19 C 1.380241 2.780110 7.969035 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406291 4.185151 6.825078 4.135117 4.807194 22 C 6.627507 7.217569 1.368473 7.980940 8.490259 23 C 2.357963 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711506 1.466544 9.225506 9.080084 25 C 4.523837 4.143236 7.337636 5.119460 4.774757 26 C 9.087282 9.062015 2.503305 10.448244 10.429214 27 C 8.078000 7.488754 2.473293 9.367062 8.854543 28 C 10.277137 10.048687 3.768772 11.628332 11.426180 29 C 9.392914 8.650059 3.749522 10.663380 10.002926 30 C 10.419178 9.869261 4.258906 11.731116 11.237909 31 C 11.761255 11.082815 5.685944 13.057189 12.439408 32 H 2.761580 3.824067 4.306196 3.977804 4.789460 33 H 4.117272 4.454048 3.617686 5.440105 5.704795 34 H 2.947994 4.202085 4.637317 4.235026 5.204266 35 H 4.566865 3.786207 4.039144 5.583871 4.947034 36 H 3.394639 2.931281 5.316831 4.169748 3.784817 37 H 4.568008 4.564958 4.303034 5.521088 5.514578 38 H 3.952276 2.851354 4.887854 4.999291 4.159766 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345641 4.694955 7.053597 4.010618 5.209763 43 H 7.539531 8.249238 2.209788 8.884450 9.510189 44 H 5.392093 4.657552 8.076712 5.859178 5.171169 45 H 9.207920 9.452215 2.733507 10.575138 10.796880 46 H 7.318950 6.535623 2.657482 8.560220 7.886839 47 H 11.204515 11.073742 4.641905 12.566116 12.451267 48 H 9.732056 8.733686 4.614226 10.944510 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762295 8.797957 0.000000 24 C 7.878611 2.532867 9.734277 0.000000 25 C 2.085930 7.652770 5.207255 8.105127 0.000000 26 C 8.906079 3.021465 11.032091 1.398743 9.206082 27 C 8.104432 3.763968 9.682231 1.398494 7.991958 28 C 9.983171 4.400942 12.126405 2.417226 10.079489 29 C 9.272671 4.943522 10.907289 2.417659 8.979654 30 C 10.153761 5.204283 12.074613 2.792577 9.980278 31 C 11.406242 6.607973 13.338703 4.219634 11.089652 32 H 4.768565 4.223064 4.824142 5.677383 5.909250 33 H 3.240421 3.776883 6.089426 4.642046 3.879258 34 H 2.643292 4.396719 5.189313 5.919767 4.126105 35 H 6.313286 4.840974 5.711866 4.818376 6.491321 36 H 5.974590 5.788530 4.304070 6.340351 6.423945 37 H 6.864762 4.694053 5.912768 5.331797 7.509855 38 H 3.744699 5.587399 5.047731 5.585468 3.223566 39 H 4.672170 7.181949 3.363874 7.314766 4.223439 40 H 4.584975 8.497384 2.156069 9.953552 5.815340 41 H 5.639992 9.352901 2.136454 9.738871 5.285537 42 H 1.077141 6.814454 4.892881 8.220918 3.142381 43 H 7.503672 1.076251 9.764929 2.938961 8.436301 44 H 3.126614 8.501052 5.733568 8.715839 1.076988 45 H 9.008632 2.724175 11.278826 2.156086 9.527876 46 H 7.515307 4.023434 8.777881 2.138731 7.299300 47 H 10.822148 5.060442 13.114496 3.397066 10.976565 48 H 9.635723 5.881502 11.055431 3.397677 9.127288 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114935 8.060055 7.489069 8.365823 33 H 5.695725 4.976543 6.799552 6.207664 7.024819 34 H 6.917467 6.425298 8.151067 7.736758 8.517296 35 H 6.166105 4.570960 7.090866 5.751017 6.917351 36 H 7.647263 6.265159 8.686717 7.492921 8.623355 37 H 6.512472 5.468136 7.586721 6.707452 7.675684 38 H 6.887033 5.273224 7.747545 6.349508 7.517215 39 H 8.693797 6.914018 9.572503 7.983108 9.260652 40 H 11.119438 10.200997 12.348093 11.524680 12.538548 41 H 11.113129 9.380820 12.035425 10.449421 11.737688 42 H 9.183009 8.602559 10.339708 9.826419 10.637109 43 H 2.913322 4.307051 4.246297 5.305728 5.284607 44 H 9.819661 8.462210 10.591212 9.341133 10.375204 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341776 3.322681 0.000000 34 H 9.886240 2.565251 1.773228 0.000000 35 H 8.152834 3.051509 4.234175 4.681993 0.000000 36 H 9.892011 2.505136 4.715658 4.516769 1.771068 37 H 8.973416 2.479929 4.891430 4.823017 1.768440 38 H 8.688012 4.021713 2.538026 3.479885 3.448042 39 H 10.405966 4.269862 4.487345 4.652019 3.446321 40 H 13.891133 4.515131 6.118417 4.702038 6.468366 41 H 12.874680 5.757684 6.553063 6.206231 5.492547 42 H 11.936004 4.685960 3.633573 2.541753 6.704940 43 H 6.618128 5.157120 4.593345 5.157141 5.899031 44 H 11.396552 6.843621 4.765999 5.174036 7.100778 45 H 4.570971 6.836609 5.865839 6.895586 6.650223 46 H 4.586521 5.539874 4.524930 5.958749 3.686518 47 H 2.666467 8.938911 7.668193 8.969843 8.116812 48 H 2.667200 8.010817 6.718829 8.293330 5.949834 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789102 0.000000 39 H 3.046421 4.599165 2.390656 0.000000 40 H 4.994796 6.192362 5.970179 4.938495 0.000000 41 H 4.430769 6.196510 4.715916 2.495081 4.285203 42 H 6.209631 6.989633 4.556363 5.338316 4.225024 43 H 6.830801 5.667523 6.562424 8.233628 9.334856 44 H 7.100689 8.264437 3.741260 4.581375 6.583580 45 H 7.981691 6.759189 7.385337 9.195613 11.159104 46 H 5.409142 4.818979 4.404730 5.906532 9.444277 47 H 9.681143 8.514745 8.760335 10.623421 13.249255 48 H 7.714027 7.088281 6.465739 7.962751 11.861773 41 42 43 44 45 41 H 0.000000 42 H 6.128586 0.000000 43 H 10.391718 7.461010 0.000000 44 H 5.482550 4.154860 9.288140 0.000000 45 H 11.553772 9.165597 2.252280 10.218965 0.000000 46 H 8.366595 8.073640 4.772867 7.742095 4.281011 47 H 13.082162 11.133696 4.696169 11.496050 2.449882 48 H 10.389585 10.275686 6.323408 9.379197 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2944776613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546536011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2229 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1603 750. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000574 -0.000003421 -0.000002009 2 9 0.000000321 -0.000003680 -0.000000987 3 9 0.000000398 -0.000000266 -0.000000814 4 8 -0.000000189 0.000001305 0.000000704 5 7 -0.000000478 -0.000001806 0.000003006 6 7 0.000000416 0.000000323 -0.000001353 7 7 -0.000001035 -0.000000368 0.000003783 8 7 -0.000000957 -0.000002374 0.000005215 9 7 -0.000000340 0.000005418 0.000000892 10 6 0.000000230 -0.000000286 -0.000000226 11 6 0.000000461 -0.000000600 -0.000001976 12 6 -0.000000239 -0.000001874 0.000001368 13 6 0.000000092 -0.000000295 -0.000000234 14 6 0.000000818 0.000000964 -0.000003354 15 6 0.000000540 -0.000001139 -0.000001866 16 6 0.000000052 -0.000002079 -0.000000680 17 6 -0.000000135 0.000001329 -0.000000133 18 6 0.000000231 -0.000000649 -0.000001414 19 6 0.000000451 -0.000001984 -0.000000933 20 6 0.000000003 0.000001365 -0.000000153 21 6 -0.000001180 -0.000003066 0.000003748 22 6 0.000000556 -0.000002490 -0.000001682 23 6 -0.000000000 -0.000000314 -0.000000919 24 6 0.000000230 0.000000707 -0.000000758 25 6 -0.000001423 -0.000000700 0.000005448 26 6 0.000000047 -0.000000005 -0.000000852 27 6 -0.000000025 0.000002562 -0.000000295 28 6 0.000000075 0.000001204 -0.000000201 29 6 -0.000000344 0.000003807 -0.000000031 30 6 -0.000000128 0.000003114 0.000000114 31 6 -0.000000109 0.000004520 0.000000388 32 1 0.000000658 -0.000001951 -0.000002581 33 1 -0.000000369 -0.000001691 0.000001748 34 1 -0.000000067 -0.000003450 0.000000738 35 1 0.000000628 0.000002321 -0.000002737 36 1 0.000000828 0.000001358 -0.000003420 37 1 0.000001132 0.000000748 -0.000004678 38 1 -0.000000579 0.000001483 0.000001949 39 1 -0.000000135 0.000002637 0.000000343 40 1 0.000000397 -0.000003330 -0.000001362 41 1 -0.000000052 0.000002684 -0.000000017 42 1 -0.000000578 -0.000004586 0.000003072 43 1 0.000000500 -0.000003464 -0.000001620 44 1 -0.000001536 0.000000308 0.000006385 45 1 0.000000350 -0.000001434 -0.000001247 46 1 0.000000017 0.000003098 -0.000000344 47 1 0.000000124 0.000000733 -0.000000426 48 1 -0.000000231 0.000005314 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000070 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= 4.55D-13 DEPred=-1.10D-11 R=-4.13D-02 Trust test=-4.13D-02 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.68914858D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004228 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00002 -0.00002 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00002 -0.00002 -0.80445 D7 1.31890 -0.00000 0.00000 -0.00001 -0.00001 1.31889 D8 3.02608 0.00000 0.00000 0.00001 0.00001 3.02609 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 0.00000 0.00000 0.00002 0.00002 -1.01361 D11 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0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 -0.00001 -0.00001 -3.13778 D87 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05221 -0.00000 0.00000 -0.00006 -0.00006 -3.05227 D90 0.08929 -0.00000 0.00000 -0.00006 -0.00006 0.08922 D91 0.09312 -0.00000 0.00000 -0.00007 -0.00007 0.09306 D92 -3.04857 -0.00000 0.00000 -0.00007 -0.00007 -3.04863 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.346490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741466 -1.575617 2.602828 2 9 0 -3.555514 -0.939199 1.736264 3 9 0 -6.925969 -0.954077 -1.501458 4 8 0 -0.782211 0.310134 -1.217527 5 7 0 -2.177655 1.986189 0.806235 6 7 0 1.561672 -1.046292 0.238698 7 7 0 -1.968591 2.726214 -0.303395 8 7 0 -3.789708 3.459431 0.799869 9 7 0 8.652819 0.785396 -1.743748 10 6 0 -1.501967 -0.187024 -0.117421 11 6 0 -0.865046 -1.549580 0.272150 12 6 0 -1.371986 0.812374 1.051555 13 6 0 -2.968249 -0.396565 -0.486175 14 6 0 -0.773324 -2.476913 -0.936323 15 6 0 0.490028 -1.368832 0.889324 16 6 0 -3.929120 -0.765144 0.447858 17 6 0 -3.408122 -0.224609 -1.795767 18 6 0 2.653991 -0.937607 1.067516 19 6 0 -5.261123 -0.958806 0.142362 20 6 0 -4.735928 -0.409041 -2.155699 21 6 0 -3.272537 2.426771 1.439604 22 6 0 2.394053 -1.187738 2.387587 23 6 0 -5.639518 -0.773197 -1.175247 24 6 0 3.949908 -0.572971 0.485800 25 6 0 -2.960310 3.596858 -0.258781 26 6 0 5.119890 -0.547910 1.251956 27 6 0 4.023286 -0.240730 -0.870672 28 6 0 6.329622 -0.198211 0.684533 29 6 0 5.228555 0.109686 -1.449171 30 6 0 6.390550 0.133372 -0.673007 31 6 0 7.638646 0.493289 -1.263945 32 1 0 -1.521603 -1.989195 1.023927 33 1 0 -0.327878 1.109785 1.131698 34 1 0 -1.694852 0.379511 1.993334 35 1 0 -0.095308 -2.053744 -1.672964 36 1 0 -1.753102 -2.610035 -1.391998 37 1 0 -0.396287 -3.451827 -0.632696 38 1 0 -1.016365 1.248811 -1.307212 39 1 0 -2.679286 0.054712 -2.541718 40 1 0 -5.972491 -1.239933 0.903193 41 1 0 -5.070510 -0.274781 -3.173309 42 1 0 -3.641573 1.975403 2.345316 43 1 0 3.068402 -1.165649 3.226087 44 1 0 -3.080732 4.355176 -1.014000 45 1 0 5.090423 -0.809531 2.300180 46 1 0 3.118811 -0.260925 -1.459983 47 1 0 7.229033 -0.182642 1.282695 48 1 0 5.277306 0.366028 -2.497570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429446 0.000000 3 F 8.719004 4.673653 0.000000 4 O 4.524683 4.239919 6.278902 0.000000 5 N 4.943226 3.364720 6.042938 2.975238 0.000000 6 N 2.557741 5.332894 8.664681 3.074779 4.847743 7 N 5.856303 4.484839 6.289316 2.842636 1.350045 8 N 7.009558 4.503291 5.883137 4.799271 2.183849 9 N 9.330413 12.811248 15.677471 9.461637 11.191224 10 C 3.789583 2.866875 5.650109 1.405505 2.456125 11 C 2.830834 3.123269 6.343114 2.384225 3.809180 12 C 3.546213 2.881775 6.362779 2.397668 1.444689 13 C 4.969315 2.361899 4.123732 2.411029 2.823629 14 C 3.953797 4.153055 6.363446 2.801211 4.992789 15 C 1.744155 4.155514 7.802876 2.979318 4.287145 16 C 5.207220 1.352726 3.580032 3.719243 3.281143 17 C 6.196123 3.606606 3.604718 2.741481 3.629338 18 C 2.534165 6.245413 9.918445 4.311121 5.653465 19 C 6.516550 2.334526 2.339632 4.849758 4.315263 20 C 7.348900 4.101441 2.349761 4.126652 4.588567 21 C 5.786572 3.390845 5.781655 4.212152 1.339416 22 C 1.711089 5.990270 10.101588 5.032804 5.785759 23 C 7.458866 3.584345 1.339436 4.976828 4.850255 24 C 3.972557 7.617685 11.062510 5.106285 6.648234 25 C 6.974701 4.991020 6.162930 4.057816 2.083522 26 C 4.695917 8.697718 12.363211 6.455182 7.737861 27 C 4.961600 8.045009 10.990584 4.849387 6.798740 28 C 6.066680 9.968506 13.455876 7.379324 8.784088 29 C 6.276378 9.402501 12.201098 6.018567 7.966184 30 C 6.750103 10.289761 13.386506 7.195571 8.890176 31 C 8.173335 11.677435 14.638282 8.422977 10.142691 32 H 2.790243 2.397229 6.054438 3.295107 4.035031 33 H 3.243317 3.870590 7.397827 2.522839 2.072604 34 H 3.182712 2.295025 6.430910 3.338765 2.055168 35 H 4.383057 4.983781 6.920738 2.503433 5.177226 36 H 4.821983 3.978241 5.432563 3.082281 5.112510 37 H 3.909381 4.680383 7.044874 3.826658 5.900493 38 H 5.133787 4.527406 6.309824 0.971590 2.521702 39 H 6.389512 4.478477 4.487106 2.327577 3.897567 40 H 6.933878 2.574146 2.602533 5.817144 4.981772 41 H 8.296686 5.180789 2.588292 4.749392 5.414552 42 H 5.646865 2.978801 5.845235 4.862399 2.124133 43 H 2.443595 6.793166 11.058114 6.062248 6.581100 44 H 7.928742 5.984963 6.573555 4.656930 3.121042 45 H 4.426276 8.665278 12.604246 6.936551 7.929243 46 H 4.887394 7.431195 10.068753 3.950046 6.183674 47 H 6.765476 10.820562 14.446824 8.406781 9.665228 48 H 7.096330 9.881683 12.314822 6.193495 8.313633 6 7 8 9 10 6 N 0.000000 7 N 5.195038 0.000000 8 N 7.018100 2.251947 0.000000 9 N 7.587459 10.892921 12.978325 0.000000 10 C 3.201725 2.956227 4.401343 10.330063 0.000000 11 C 2.478584 4.453254 5.824288 10.005284 1.553703 12 C 3.566753 2.419630 3.593833 10.407264 1.543437 13 C 4.633333 3.283972 4.146976 11.748521 1.526392 14 C 2.979859 5.376039 6.881360 10.007335 2.538723 15 C 1.294515 4.923087 6.452617 8.843354 2.525520 16 C 5.501963 4.074020 4.241508 12.865166 2.558288 17 C 5.432593 3.606491 4.522730 12.103268 2.540017 18 C 1.375469 6.055679 7.805565 6.845281 4.386279 19 C 6.824036 4.961737 4.702999 14.149114 3.846348 20 C 6.767496 4.573731 4.959415 13.448231 3.829148 21 C 6.072390 2.197268 1.320271 12.451585 3.520110 22 C 2.308807 6.449268 7.896577 7.754568 4.738720 23 C 7.343770 5.146038 5.023746 14.388304 4.310675 24 C 2.447194 6.821735 8.732729 5.378979 5.498706 25 C 6.500358 1.320424 1.351861 12.040524 4.057649 26 C 3.733094 7.961505 9.779780 4.820117 6.771589 27 C 2.817654 6.710227 8.804815 4.821594 5.576619 28 C 4.863266 8.853734 10.760692 3.501610 7.872550 29 C 4.198954 7.743251 9.879678 3.502705 6.867424 30 C 5.053798 8.759833 10.810628 2.586403 7.918532 31 C 6.446538 9.909975 11.986017 1.159346 9.237323 32 H 3.318469 4.919010 5.906101 10.903084 2.133280 33 H 3.002751 2.713719 4.197048 9.435377 2.149534 34 H 3.964418 3.294982 3.911353 11.009306 2.193959 35 H 2.723049 5.313465 7.082274 9.197578 2.807677 36 H 4.011507 5.450417 6.766866 10.951523 2.749291 37 H 3.221728 6.383476 7.831541 10.053596 3.485251 38 H 3.782011 2.024130 4.125296 9.690120 1.926923 39 H 5.189281 3.556980 4.898098 11.383639 2.705869 40 H 7.565889 5.763454 5.182591 15.000265 4.704877 41 H 7.498191 5.183077 5.600977 13.838258 4.699006 42 H 6.375127 3.221530 2.147717 13.011097 3.913960 43 H 3.347980 7.278401 8.620415 7.726030 5.746740 44 H 7.231668 2.096506 2.143625 12.286256 4.891619 45 H 4.093635 8.313229 9.966529 5.620303 7.049249 46 H 2.434543 6.011851 8.165514 5.639197 4.812434 47 H 5.827075 9.776165 11.615097 3.481899 8.842551 48 H 4.825737 7.930189 10.131781 3.483993 7.206213 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057479 0.000000 15 C 1.499933 2.872468 3.846685 2.481308 0.000000 16 C 3.167769 3.064629 1.389799 3.847747 4.481986 17 C 3.535401 3.650812 1.392152 3.571229 4.869757 18 C 3.659336 4.389895 5.858009 4.258089 2.213695 19 C 4.437494 4.369107 2.443040 4.858863 5.813933 20 C 4.709459 4.805668 2.431492 4.633056 6.124050 21 C 4.792737 2.523679 3.431099 5.994765 5.372737 22 C 3.902272 4.468610 6.135043 4.768923 2.429588 23 C 5.049090 5.067989 2.784304 5.161354 6.495273 24 C 4.917641 5.528274 6.988329 5.287376 3.573093 25 C 5.581921 3.463107 3.999900 6.490969 6.154759 26 C 6.146773 6.635886 8.274177 6.575682 4.716041 27 C 5.187959 5.823482 7.003833 5.292664 4.105376 28 C 7.332088 7.776295 9.373383 7.633577 5.959292 29 C 6.545845 7.093274 8.268691 6.555613 5.487095 30 C 7.507950 7.980734 9.375652 7.629155 6.285989 31 C 8.879509 9.308858 10.672534 8.926964 7.694596 32 H 1.090641 2.805698 2.628625 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164077 2.621308 34 H 2.715225 1.085615 2.893406 4.194194 3.008196 35 H 2.151777 4.155423 3.522570 1.086930 2.716071 36 H 2.163931 4.222450 2.682638 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727813 38 H 3.216873 2.425020 2.681644 3.752019 3.734440 39 H 3.712555 3.898037 2.124242 3.552338 4.882937 40 H 5.155589 5.039705 3.415712 5.652016 6.463820 41 H 5.584105 5.719306 3.413945 5.321588 6.972913 42 H 4.942937 2.859630 3.754589 6.230500 5.511257 43 H 4.934081 5.325242 7.128361 5.814114 3.485649 44 H 6.436582 4.442722 4.782290 7.211630 7.009796 45 H 6.334682 6.778818 8.536774 6.902076 4.844272 46 H 4.531229 5.256144 6.165955 4.509273 3.695566 47 H 8.270661 8.661467 10.351774 8.615419 6.853902 48 H 7.004954 7.550403 8.521528 6.865124 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614460 6.742105 0.000000 19 C 1.380240 2.780109 7.969027 0.000000 20 C 2.748865 1.388033 8.079568 2.420570 0.000000 21 C 3.406315 4.185191 6.825044 4.135147 4.807239 22 C 6.627492 7.217569 1.368473 7.980925 8.490256 23 C 2.357964 2.380152 8.592980 1.383376 1.382161 24 C 7.881462 7.711517 1.466544 9.225503 9.080096 25 C 4.523826 4.143244 7.337631 5.119446 4.774762 26 C 9.087263 9.062016 2.503306 10.448228 10.429216 27 C 8.078013 7.488783 2.473293 9.367076 8.854572 28 C 10.277122 10.048694 3.768773 11.628320 11.426188 29 C 9.392926 8.650091 3.749522 10.663395 10.002959 30 C 10.419177 9.869281 4.258907 11.731119 11.237931 31 C 11.761256 11.082838 5.685944 13.057194 12.439434 32 H 2.761575 3.824055 4.306196 3.977797 4.789447 33 H 4.117274 4.454050 3.617662 5.440106 5.704798 34 H 2.947997 4.202088 4.637282 4.235030 5.204271 35 H 4.566891 3.786232 4.039139 5.583901 4.947064 36 H 3.394665 2.931276 5.316831 4.169776 3.784821 37 H 4.568016 4.564956 4.303048 5.521096 5.514578 38 H 3.952269 2.851343 4.887870 4.999281 4.159755 39 H 3.342426 1.079659 6.515759 3.859714 2.143328 40 H 2.146653 3.858920 8.633343 1.078861 3.402395 41 H 3.828326 2.159554 8.836960 3.390855 1.079584 42 H 3.345688 4.695010 7.053548 4.010676 5.209829 43 H 7.539514 8.249238 2.209788 8.884431 9.510186 44 H 5.392075 4.657550 8.076715 5.859154 5.171162 45 H 9.207890 9.452205 2.733508 10.575111 10.796872 46 H 7.318977 6.535665 2.657482 8.560248 7.886881 47 H 11.204492 11.073742 4.641905 12.566097 12.451270 48 H 9.732080 8.733729 4.614227 10.944538 10.049003 21 22 23 24 25 21 C 0.000000 22 C 6.787753 0.000000 23 C 4.762335 8.797948 0.000000 24 C 7.878573 2.532866 9.734282 0.000000 25 C 2.085930 7.652766 5.207249 8.105121 0.000000 26 C 8.905997 3.021461 11.032086 1.398743 9.206034 27 C 8.104442 3.763971 9.682255 1.398494 7.992003 28 C 9.983093 4.400939 12.126405 2.417226 10.079447 29 C 9.272674 4.943523 10.907315 2.417659 8.979695 30 C 10.153722 5.204282 12.074628 2.792578 9.980276 31 C 11.406203 6.607972 13.338721 4.219634 11.089652 32 H 4.768576 4.223063 4.824131 5.677385 5.909248 33 H 3.240413 3.776874 6.089428 4.642015 3.879261 34 H 2.643289 4.396687 5.189319 5.919729 4.126103 35 H 6.313310 4.840967 5.711898 4.818373 6.491338 36 H 5.974619 5.788530 4.304089 6.340352 6.423944 37 H 6.864777 4.694060 5.912773 5.331815 7.509860 38 H 3.744717 5.587419 5.047720 5.585485 3.223578 39 H 4.672209 7.181956 3.363874 7.314783 4.223456 40 H 4.584998 8.497365 2.156068 9.953545 5.815322 41 H 5.640041 9.352901 2.136455 9.738888 5.285547 42 H 1.077141 6.814399 4.892949 8.220863 3.142381 43 H 7.503633 1.076251 9.764917 2.938960 8.436299 44 H 3.126614 8.501057 5.733550 8.715844 1.076988 45 H 9.008515 2.724168 11.278810 2.156087 9.527794 46 H 7.515361 4.023438 8.777917 2.138730 7.299390 47 H 10.822044 5.060438 13.114490 3.397067 10.976497 48 H 9.635758 5.881504 11.055469 3.397677 9.127363 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799907 6.114935 8.060059 7.489069 8.365826 33 H 5.695664 4.976545 6.799494 6.207659 7.024786 34 H 6.917403 6.425289 8.151007 7.736745 8.517258 35 H 6.166116 4.570942 7.090876 5.751002 6.917351 36 H 7.647278 6.265145 8.686731 7.492909 8.623357 37 H 6.512515 5.468126 7.586762 6.707447 7.675704 38 H 6.887029 5.273270 7.747544 6.349550 7.517234 39 H 8.693806 6.914054 9.572517 7.983146 9.260679 40 H 11.119418 10.201008 12.348077 11.524692 12.538547 41 H 11.113138 9.380854 12.035440 10.449460 11.737717 42 H 9.182907 8.602551 10.339611 9.826404 10.637051 43 H 2.913314 4.307054 4.246292 5.305730 5.284606 44 H 9.819624 8.462267 10.591181 9.341189 10.375215 45 H 1.080781 3.393615 2.125945 3.862858 3.379236 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762543 0.000000 33 H 8.341743 3.322690 0.000000 34 H 9.886203 2.565255 1.773227 0.000000 35 H 8.152835 3.051509 4.234163 4.681988 0.000000 36 H 9.892014 2.505141 4.715651 4.516774 1.771068 37 H 8.973437 2.479925 4.891428 4.823013 1.768440 38 H 8.688032 4.021711 2.538035 3.479889 3.448042 39 H 10.405997 4.269849 4.487347 4.652021 3.446340 40 H 13.891134 4.515128 6.118419 4.702043 6.468397 41 H 12.874714 5.757669 6.553066 6.206236 5.492575 42 H 11.935945 4.685977 3.633557 2.541748 6.704968 43 H 6.618126 5.157119 4.593341 5.157110 5.899022 44 H 11.396566 6.843616 4.766004 5.174035 7.100793 45 H 4.570970 6.836616 5.865758 6.895501 6.650244 46 H 4.586521 5.539871 4.524967 5.958768 3.686478 47 H 2.666466 8.938916 7.668121 8.969769 8.116829 48 H 2.667200 8.010816 6.718843 8.293334 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929461 4.789099 0.000000 39 H 3.046399 4.599159 2.390646 0.000000 40 H 4.994830 6.192373 5.970170 4.938494 0.000000 41 H 4.430765 6.196507 4.715904 2.495081 4.285202 42 H 6.209676 6.989654 4.556381 5.338366 4.225078 43 H 6.830801 5.667528 6.562448 8.233636 9.334833 44 H 7.100680 8.264438 3.741268 4.581384 6.583552 45 H 7.981718 6.759251 7.385317 9.195611 11.159072 46 H 5.409110 4.818939 4.404806 5.906581 9.444302 47 H 9.681165 8.514799 8.760323 10.623429 13.249232 48 H 7.714005 7.088260 6.465798 7.962802 11.861797 41 42 43 44 45 41 H 0.000000 42 H 6.128655 0.000000 43 H 10.391718 7.460947 0.000000 44 H 5.482549 4.154861 9.288148 0.000000 45 H 11.553770 9.165460 2.252264 10.218893 0.000000 46 H 8.366640 8.073677 4.772873 7.742198 4.281011 47 H 13.082172 11.133571 4.696161 11.495993 2.449881 48 H 10.389637 10.275701 6.323412 9.379290 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942667108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544426761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3309 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000677 -0.000003391 -0.000002241 2 9 0.000000429 -0.000003653 -0.000001021 3 9 -0.000000059 -0.000000336 -0.000001053 4 8 -0.000000211 0.000001677 0.000000436 5 7 -0.000000928 -0.000002043 0.000003004 6 7 0.000000264 0.000000017 -0.000001372 7 7 -0.000000994 -0.000000059 0.000004459 8 7 -0.000001503 -0.000002406 0.000004990 9 7 -0.000000567 0.000005452 0.000000911 10 6 -0.000000344 -0.000000523 0.000000286 11 6 0.000000627 -0.000000832 -0.000002028 12 6 -0.000000317 -0.000002108 0.000001296 13 6 0.000000123 -0.000000408 -0.000000460 14 6 0.000000716 0.000001190 -0.000003175 15 6 0.000000378 -0.000000961 -0.000001720 16 6 0.000000576 -0.000001828 -0.000000903 17 6 0.000000119 0.000001349 0.000000151 18 6 0.000000533 -0.000000467 -0.000001105 19 6 -0.000000048 -0.000002089 -0.000001117 20 6 0.000000019 0.000001396 -0.000000329 21 6 -0.000000253 -0.000003324 0.000003555 22 6 0.000000381 -0.000002543 -0.000001592 23 6 0.000000575 -0.000000278 -0.000000329 24 6 0.000000089 0.000000631 -0.000000927 25 6 -0.000001126 -0.000000666 0.000005112 26 6 0.000000342 0.000000037 -0.000000906 27 6 -0.000000004 0.000002634 -0.000000297 28 6 -0.000000020 0.000001212 -0.000000502 29 6 0.000000006 0.000003876 0.000000135 30 6 -0.000000242 0.000003167 0.000000094 31 6 0.000000031 0.000004357 0.000000465 32 1 0.000000761 -0.000001997 -0.000002577 33 1 -0.000000365 -0.000001725 0.000001642 34 1 -0.000000111 -0.000003279 0.000000780 35 1 0.000000563 0.000002297 -0.000002731 36 1 0.000000766 0.000001314 -0.000003486 37 1 0.000001136 0.000000739 -0.000004688 38 1 -0.000000425 0.000001489 0.000001913 39 1 -0.000000205 0.000002619 0.000000314 40 1 0.000000499 -0.000003340 -0.000001307 41 1 -0.000000107 0.000002703 -0.000000030 42 1 -0.000000714 -0.000004511 0.000003125 43 1 0.000000497 -0.000003469 -0.000001632 44 1 -0.000001666 0.000000413 0.000006390 45 1 0.000000345 -0.000001511 -0.000001152 46 1 -0.000000030 0.000003156 -0.000000389 47 1 0.000000068 0.000000668 -0.000000413 48 1 -0.000000283 0.000005354 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000097 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= -1.86D-11 DEPred=-3.35D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.35429937D-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: 0.42917 0.57083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002405 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 -0.00000 2.64104 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.932601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575605 2.602840 2 9 0 -3.555519 -0.939199 1.736264 3 9 0 -6.925961 -0.954083 -1.501472 4 8 0 -0.782206 0.310135 -1.217514 5 7 0 -2.177661 1.986193 0.806234 6 7 0 1.561673 -1.046291 0.238706 7 7 0 -1.968578 2.726222 -0.303389 8 7 0 -3.789723 3.459423 0.799838 9 7 0 8.652811 0.785396 -1.743766 10 6 0 -1.501966 -0.187023 -0.117411 11 6 0 -0.865045 -1.549577 0.272165 12 6 0 -1.371993 0.812378 1.051563 13 6 0 -2.968246 -0.396566 -0.486173 14 6 0 -0.773326 -2.476915 -0.936304 15 6 0 0.490030 -1.368827 0.889336 16 6 0 -3.929120 -0.765146 0.447856 17 6 0 -3.408113 -0.224610 -1.795766 18 6 0 2.653995 -0.937605 1.067522 19 6 0 -5.261122 -0.958810 0.142356 20 6 0 -4.735918 -0.409044 -2.155704 21 6 0 -3.272559 2.426765 1.439582 22 6 0 2.394059 -1.187729 2.387594 23 6 0 -5.639511 -0.773202 -1.175256 24 6 0 3.949909 -0.572972 0.485801 25 6 0 -2.960304 3.596859 -0.258795 26 6 0 5.119901 -0.547950 1.251943 27 6 0 4.023276 -0.240692 -0.870663 28 6 0 6.329631 -0.198251 0.684515 29 6 0 5.228543 0.109723 -1.449166 30 6 0 6.390547 0.133371 -0.673016 31 6 0 7.638641 0.493288 -1.263959 32 1 0 -1.521600 -1.989190 1.023945 33 1 0 -0.327886 1.109789 1.131712 34 1 0 -1.694865 0.379518 1.993342 35 1 0 -0.095317 -2.053746 -1.672952 36 1 0 -1.753106 -2.610044 -1.391973 37 1 0 -0.396282 -3.451826 -0.632675 38 1 0 -1.016353 1.248814 -1.307197 39 1 0 -2.679274 0.054711 -2.541714 40 1 0 -5.972492 -1.239939 0.903184 41 1 0 -5.070496 -0.274784 -3.173315 42 1 0 -3.641611 1.975393 2.345284 43 1 0 3.068409 -1.165635 3.226092 44 1 0 -3.080716 4.355178 -1.014014 45 1 0 5.090443 -0.809604 2.300159 46 1 0 3.118793 -0.260858 -1.459964 47 1 0 7.229050 -0.182713 1.282667 48 1 0 5.277284 0.366096 -2.497559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719013 4.673654 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943230 3.364724 6.042937 2.975235 0.000000 6 N 2.557740 5.332899 8.664679 3.074774 4.847748 7 N 5.856300 4.484850 6.289332 2.842636 1.350046 8 N 7.009568 4.503290 5.883116 4.799259 2.183849 9 N 9.330414 12.811251 15.677456 9.461626 11.191226 10 C 3.789583 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546216 2.881774 6.362777 2.397667 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153046 6.363438 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979314 4.287147 16 C 5.207228 1.352726 3.580032 3.719242 3.281145 17 C 6.196126 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245420 9.918445 4.311115 5.653473 19 C 6.516559 2.334526 2.339633 4.849758 4.315265 20 C 7.348904 4.101441 2.349760 4.126652 4.588564 21 C 5.786585 3.390841 5.781633 4.212142 1.339416 22 C 1.711089 5.990282 10.101594 5.032798 5.785767 23 C 7.458873 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617692 11.062506 5.106277 6.648241 25 C 6.974703 4.991028 6.162934 4.057809 2.083522 26 C 4.695919 8.697733 12.363213 6.455183 7.737890 27 C 4.961598 8.045005 10.990570 4.849368 6.798721 28 C 6.066681 9.968519 13.455874 7.379322 8.784112 29 C 6.276377 9.402497 12.201081 6.018549 7.966167 30 C 6.750103 10.289765 13.386496 7.195562 8.890181 31 C 8.173335 11.677439 14.638269 8.422967 10.142694 32 H 2.790242 2.397228 6.054444 3.295108 4.035031 33 H 3.243314 3.870588 7.397826 2.522839 2.072604 34 H 3.182724 2.295024 6.430908 3.338766 2.055168 35 H 4.383062 4.983770 6.920719 2.503432 5.177222 36 H 4.821982 3.978226 5.432552 3.082293 5.112510 37 H 3.909379 4.680379 7.044873 3.826659 5.900493 38 H 5.133779 4.527408 6.309830 0.971590 2.521697 39 H 6.389512 4.478477 4.487105 2.327577 3.897563 40 H 6.933888 2.574146 2.602535 5.817144 4.981774 41 H 8.296690 5.180788 2.588291 4.749392 5.414548 42 H 5.646887 2.978786 5.845196 4.862388 2.124133 43 H 2.443595 6.793179 11.058121 6.062241 6.581107 44 H 7.928741 5.984973 6.573567 4.656924 3.121043 45 H 4.426278 8.665301 12.604255 6.936559 7.929289 46 H 4.887392 7.431182 10.068732 3.950014 6.183633 47 H 6.765478 10.820580 14.446826 8.406784 9.665265 48 H 7.096328 9.881673 12.314798 6.193469 8.313601 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018104 2.251947 0.000000 9 N 7.587457 10.892905 12.978328 0.000000 10 C 3.201726 2.956232 4.401335 10.330059 0.000000 11 C 2.478584 4.453258 5.824282 10.005282 1.553703 12 C 3.566761 2.419630 3.593833 10.407271 1.543436 13 C 4.633332 3.283984 4.146963 11.748512 1.526391 14 C 2.979859 5.376044 6.881348 10.007334 2.538722 15 C 1.294515 4.923085 6.452619 8.843354 2.525520 16 C 5.501964 4.074034 4.241498 12.865162 2.558287 17 C 5.432588 3.606503 4.522708 12.103252 2.540017 18 C 1.375469 6.055675 7.805576 6.845281 4.386280 19 C 6.824036 4.961754 4.702986 14.149108 3.846347 20 C 6.767491 4.573744 4.959390 13.448214 3.829148 21 C 6.072398 2.197268 1.320271 12.451596 3.520101 22 C 2.308807 6.449264 7.896592 7.754569 4.738721 23 C 7.343767 5.146054 5.023726 14.388290 4.310675 24 C 2.447194 6.821729 8.732739 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040511 4.057647 26 C 3.733092 7.961519 9.779818 4.820118 6.771597 27 C 2.817654 6.710192 8.804793 4.821594 5.576609 28 C 4.863264 8.853743 10.760726 3.501610 7.872556 29 C 4.198954 7.743217 9.879658 3.502704 6.867414 30 C 5.053797 8.759821 10.810635 2.586403 7.918530 31 C 6.446537 9.909962 11.986022 1.159346 9.237321 32 H 3.318469 4.919015 5.906097 10.903082 2.133281 33 H 3.002761 2.713713 4.197051 9.435387 2.149534 34 H 3.964432 3.294982 3.911355 11.009320 2.193959 35 H 2.723053 5.313464 7.082257 9.197581 2.807672 36 H 4.011508 5.450429 6.766852 10.951524 2.749293 37 H 3.221722 6.383480 7.831533 10.053589 3.485251 38 H 3.782003 2.024128 4.125284 9.690103 1.926924 39 H 5.189276 3.556987 4.898074 11.383619 2.705870 40 H 7.565890 5.763470 5.182583 15.000261 4.704875 41 H 7.498185 5.183089 5.600949 13.838235 4.699006 42 H 6.375140 3.221530 2.147717 13.011120 3.913948 43 H 3.347980 7.278394 8.620432 7.726032 5.746740 44 H 7.231664 2.096506 2.143625 12.286234 4.891619 45 H 4.093632 8.313261 9.966590 5.620305 7.049264 46 H 2.434545 6.011793 8.165464 5.639197 4.812413 47 H 5.827073 9.776187 11.615147 3.481900 8.842561 48 H 4.825738 7.930138 10.131738 3.483992 7.206197 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167768 3.064628 1.389799 3.847738 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389905 5.858010 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858854 5.813935 20 C 4.709460 4.805666 2.431492 4.633051 6.124049 21 C 4.792732 2.523679 3.431083 5.994754 5.372742 22 C 3.902273 4.468618 6.135046 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161346 6.495273 24 C 4.917640 5.528284 6.988327 5.287375 3.573093 25 C 5.581920 3.463107 3.999901 6.490965 6.154758 26 C 6.146772 6.635912 8.274182 6.575672 4.716040 27 C 5.187958 5.823472 7.003820 5.292673 4.105376 28 C 7.332086 7.776317 9.373386 7.633569 5.959291 29 C 6.545844 7.093267 8.268678 6.555620 5.487095 30 C 7.507949 7.980742 9.375647 7.629154 6.285988 31 C 8.879508 9.308866 10.672528 8.926963 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085615 2.893406 4.194195 3.008206 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222450 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712557 3.898036 2.124242 3.552339 4.882935 40 H 5.155587 5.039704 3.415712 5.652005 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942930 2.859630 3.754565 6.230484 5.511265 43 H 4.934081 5.325249 7.128364 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009793 45 H 6.334679 6.778856 8.536786 6.902059 4.844270 46 H 4.531229 5.256117 6.165933 4.509293 3.695565 47 H 8.270659 8.661498 10.351781 8.615406 6.853901 48 H 7.004954 7.550385 8.521508 6.865138 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742101 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185169 6.825060 4.135130 4.807214 22 C 6.627500 7.217569 1.368473 7.980933 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711511 1.466544 9.225504 9.080089 25 C 4.523831 4.143240 7.337631 5.119453 4.774759 26 C 9.087273 9.062015 2.503305 10.448236 10.429215 27 C 8.078004 7.488766 2.473293 9.367067 8.854555 28 C 10.277128 10.048689 3.768772 11.628325 11.426183 29 C 9.392917 8.650071 3.749522 10.663385 10.002939 30 C 10.419176 9.869269 4.258907 11.731116 11.237918 31 C 11.761253 11.082824 5.685944 13.057190 12.439418 32 H 2.761578 3.824061 4.306196 3.977801 4.789453 33 H 4.117273 4.454049 3.617672 5.440106 5.704797 34 H 2.947996 4.202086 4.637299 4.235028 5.204268 35 H 4.566877 3.786217 4.039144 5.583885 4.947047 36 H 3.394652 2.931279 5.316832 4.169762 3.784819 37 H 4.568013 4.564957 4.303041 5.521093 5.514579 38 H 3.952273 2.851349 4.887860 4.999287 4.159762 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836956 3.390855 1.079584 42 H 3.345661 4.694980 7.053572 4.010643 5.209793 43 H 7.539523 8.249238 2.209788 8.884441 9.510188 44 H 5.392085 4.657552 8.076711 5.859167 5.171167 45 H 9.207906 9.452211 2.733507 10.575126 10.796876 46 H 7.318960 6.535640 2.657482 8.560231 7.886856 47 H 11.204504 11.073741 4.641905 12.566106 12.451268 48 H 9.732064 8.733703 4.614226 10.944520 10.048976 21 22 23 24 25 21 C 0.000000 22 C 6.787772 0.000000 23 C 4.762313 8.797953 0.000000 24 C 7.878589 2.532867 9.734278 0.000000 25 C 2.085930 7.652768 5.207252 8.105119 0.000000 26 C 8.906038 3.021463 11.032088 1.398743 9.206057 27 C 8.104428 3.763969 9.682240 1.398494 7.991969 28 C 9.983130 4.400940 12.126404 2.417226 10.079464 29 C 9.272663 4.943522 10.907299 2.417659 8.979661 30 C 10.153735 5.204282 12.074618 2.792578 9.980268 31 C 11.406215 6.607972 13.338710 4.219634 11.089642 32 H 4.768570 4.223063 4.824137 5.677384 5.909249 33 H 3.240418 3.776879 6.089426 4.642027 3.879259 34 H 2.643291 4.396704 5.189316 5.919746 4.126104 35 H 6.313296 4.840972 5.711881 4.818377 6.491327 36 H 5.974603 5.788530 4.304079 6.340353 6.423945 37 H 6.864769 4.694056 5.912772 5.331807 7.509857 38 H 3.744706 5.587409 5.047726 5.585473 3.223571 39 H 4.672188 7.181953 3.363874 7.314773 4.223447 40 H 4.584984 8.497375 2.156068 9.953547 5.815332 41 H 5.640014 9.352901 2.136454 9.738879 5.285542 42 H 1.077141 6.814429 4.892911 8.220889 3.142381 43 H 7.503654 1.076251 9.764923 2.938961 8.436301 44 H 3.126614 8.501054 5.733560 8.715836 1.076988 45 H 9.008578 2.724172 11.278818 2.156087 9.527838 46 H 7.515322 4.023435 8.777895 2.138731 7.299330 47 H 10.822097 5.060441 13.114492 3.397067 10.976530 48 H 9.635727 5.881503 11.055446 3.397677 9.127308 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060057 7.489069 8.365824 33 H 5.695694 4.976536 6.799521 6.207653 7.024797 34 H 6.917436 6.425288 8.151036 7.736746 8.517273 35 H 6.166112 4.570956 7.090873 5.751014 6.917354 36 H 7.647271 6.265156 8.686725 7.492918 8.623358 37 H 6.512492 5.468135 7.586742 6.707454 7.675696 38 H 6.887030 5.273239 7.747542 6.349521 7.517219 39 H 8.693801 6.914033 9.572509 7.983123 9.260663 40 H 11.119428 10.201000 12.348084 11.524684 12.538546 41 H 11.113133 9.380834 12.035432 10.449437 11.737700 42 H 9.182960 8.602548 10.339659 9.826404 10.637076 43 H 2.913318 4.307052 4.246295 5.305729 5.284607 44 H 9.819641 8.462226 10.591192 9.341147 10.375199 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341754 3.322685 0.000000 34 H 9.886218 2.565254 1.773227 0.000000 35 H 8.152838 3.051509 4.234168 4.681991 0.000000 36 H 9.892016 2.505138 4.715655 4.516772 1.771068 37 H 8.973429 2.479927 4.891428 4.823016 1.768440 38 H 8.688016 4.021712 2.538029 3.479887 3.448041 39 H 10.405979 4.269856 4.487346 4.652020 3.446328 40 H 13.891132 4.515130 6.118418 4.702040 6.468381 41 H 12.874694 5.757677 6.553064 6.206234 5.492559 42 H 11.935969 4.685968 3.633566 2.541751 6.704952 43 H 6.618128 5.157119 4.593343 5.157126 5.899028 44 H 11.396547 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836612 5.865802 6.895547 6.650234 46 H 4.586521 5.539873 4.524937 5.958751 3.686505 47 H 2.666467 8.938914 7.668156 8.969806 8.116822 48 H 2.667200 8.010817 6.718825 8.293325 5.949828 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789101 0.000000 39 H 3.046411 4.599162 2.390652 0.000000 40 H 4.994813 6.192369 5.970175 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209652 6.989643 4.556371 5.338339 4.225047 43 H 6.830801 5.667525 6.562436 8.233632 9.334844 44 H 7.100685 8.264437 3.741263 4.581380 6.583567 45 H 7.981703 6.759216 7.385328 9.195612 11.159089 46 H 5.409132 4.818966 4.404757 5.906552 9.444286 47 H 9.681155 8.514771 8.760328 10.623425 13.249244 48 H 7.714021 7.088277 6.465758 7.962772 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128617 0.000000 43 H 10.391718 7.460981 0.000000 44 H 5.482550 4.154861 9.288144 0.000000 45 H 11.553772 9.165534 2.252273 10.218932 0.000000 46 H 8.366614 8.073648 4.772870 7.742130 4.281011 47 H 13.082167 11.133636 4.696166 11.496020 2.449882 48 H 10.389607 10.275683 6.323410 9.379224 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945398877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547158378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1603 750. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000607 -0.000003394 -0.000002098 2 9 0.000000361 -0.000003667 -0.000001037 3 9 0.000000236 -0.000000294 -0.000000899 4 8 -0.000000210 0.000001445 0.000000632 5 7 -0.000000767 -0.000001802 0.000003029 6 7 0.000000291 0.000000192 -0.000001390 7 7 -0.000000990 -0.000000213 0.000003971 8 7 -0.000001230 -0.000002522 0.000005283 9 7 -0.000000355 0.000005437 0.000000871 10 6 0.000000053 -0.000000314 -0.000000135 11 6 0.000000544 -0.000000715 -0.000001978 12 6 -0.000000250 -0.000001999 0.000001334 13 6 0.000000080 -0.000000348 -0.000000285 14 6 0.000000785 0.000001045 -0.000003311 15 6 0.000000489 -0.000001068 -0.000001798 16 6 0.000000281 -0.000001994 -0.000000723 17 6 -0.000000049 0.000001339 -0.000000051 18 6 0.000000344 -0.000000574 -0.000001318 19 6 0.000000303 -0.000002030 -0.000000942 20 6 0.000000043 0.000001389 -0.000000237 21 6 -0.000000883 -0.000003136 0.000003731 22 6 0.000000462 -0.000002525 -0.000001595 23 6 0.000000150 -0.000000299 -0.000000768 24 6 0.000000222 0.000000689 -0.000000812 25 6 -0.000001154 -0.000000713 0.000005246 26 6 0.000000194 0.000000016 -0.000000831 27 6 0.000000041 0.000002611 -0.000000387 28 6 0.000000057 0.000001235 -0.000000423 29 6 -0.000000090 0.000003839 0.000000086 30 6 -0.000000108 0.000003162 0.000000007 31 6 -0.000000362 0.000004387 0.000000562 32 1 0.000000690 -0.000001970 -0.000002578 33 1 -0.000000367 -0.000001698 0.000001716 34 1 -0.000000092 -0.000003389 0.000000770 35 1 0.000000597 0.000002306 -0.000002725 36 1 0.000000810 0.000001345 -0.000003440 37 1 0.000001128 0.000000752 -0.000004679 38 1 -0.000000519 0.000001449 0.000001947 39 1 -0.000000167 0.000002633 0.000000346 40 1 0.000000422 -0.000003340 -0.000001335 41 1 -0.000000071 0.000002690 -0.000000014 42 1 -0.000000600 -0.000004534 0.000003030 43 1 0.000000513 -0.000003469 -0.000001609 44 1 -0.000001593 0.000000373 0.000006369 45 1 0.000000345 -0.000001463 -0.000001218 46 1 -0.000000009 0.000003121 -0.000000356 47 1 0.000000087 0.000000700 -0.000000413 48 1 -0.000000270 0.000005315 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001936 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 0.000000019 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= -1.41D-11 DEPred=-3.93D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.89280939D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000961 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 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-0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13166 0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000010 0.000004 NO Predicted change in Energy=-8.775234D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575597 2.602840 2 9 0 -3.555519 -0.939205 1.736262 3 9 0 -6.925959 -0.954088 -1.501477 4 8 0 -0.782207 0.310142 -1.217512 5 7 0 -2.177667 1.986193 0.806240 6 7 0 1.561675 -1.046289 0.238704 7 7 0 -1.968585 2.726224 -0.303382 8 7 0 -3.789732 3.459420 0.799847 9 7 0 8.652818 0.785379 -1.743768 10 6 0 -1.501967 -0.187019 -0.117411 11 6 0 -0.865044 -1.549573 0.272163 12 6 0 -1.371997 0.812379 1.051566 13 6 0 -2.968246 -0.396564 -0.486174 14 6 0 -0.773323 -2.476909 -0.936308 15 6 0 0.490031 -1.368822 0.889335 16 6 0 -3.929120 -0.765150 0.447854 17 6 0 -3.408113 -0.224606 -1.795767 18 6 0 2.653996 -0.937601 1.067520 19 6 0 -5.261121 -0.958816 0.142352 20 6 0 -4.735917 -0.409042 -2.155705 21 6 0 -3.272565 2.426762 1.439589 22 6 0 2.394059 -1.187722 2.387593 23 6 0 -5.639510 -0.773204 -1.175259 24 6 0 3.949911 -0.572971 0.485799 25 6 0 -2.960314 3.596860 -0.258785 26 6 0 5.119901 -0.547938 1.251945 27 6 0 4.023281 -0.240708 -0.870668 28 6 0 6.329632 -0.198243 0.684517 29 6 0 5.228550 0.109703 -1.449172 30 6 0 6.390552 0.133362 -0.673018 31 6 0 7.638647 0.493275 -1.263961 32 1 0 -1.521599 -1.989188 1.023943 33 1 0 -0.327890 1.109793 1.131717 34 1 0 -1.694869 0.379516 1.993343 35 1 0 -0.095314 -2.053738 -1.672954 36 1 0 -1.753102 -2.610038 -1.391977 37 1 0 -0.396278 -3.451820 -0.632680 38 1 0 -1.016356 1.248820 -1.307194 39 1 0 -2.679274 0.054719 -2.541713 40 1 0 -5.972492 -1.239948 0.903179 41 1 0 -5.070495 -0.274779 -3.173316 42 1 0 -3.641616 1.975387 2.345290 43 1 0 3.068409 -1.165628 3.226092 44 1 0 -3.080727 4.355181 -1.014003 45 1 0 5.090440 -0.809579 2.300164 46 1 0 3.118801 -0.260882 -1.459972 47 1 0 7.229049 -0.182696 1.282671 48 1 0 5.277294 0.366064 -2.497567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719012 4.673654 0.000000 4 O 4.524675 4.239918 6.278902 0.000000 5 N 4.943225 3.364724 6.042937 2.975235 0.000000 6 N 2.557740 5.332900 8.664679 3.074776 4.847754 7 N 5.856295 4.484850 6.289331 2.842637 1.350046 8 N 7.009563 4.503292 5.883117 4.799261 2.183849 9 N 9.330413 12.811257 15.677460 9.461632 11.191242 10 C 3.789581 2.866873 5.650109 1.405505 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546212 2.881775 6.362777 2.397667 1.444690 13 C 4.969318 2.361899 4.123732 2.411028 2.823629 14 C 3.953799 4.153044 6.363437 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979314 4.287148 16 C 5.207227 1.352726 3.580032 3.719242 3.281145 17 C 6.196125 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245422 9.918445 4.311116 5.653477 19 C 6.516558 2.334526 2.339633 4.849759 4.315265 20 C 7.348903 4.101441 2.349760 4.126652 4.588563 21 C 5.786580 3.390842 5.781634 4.212143 1.339416 22 C 1.711089 5.990282 10.101594 5.032796 5.785766 23 C 7.458872 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617695 11.062508 5.106280 6.648249 25 C 6.974698 4.991029 6.162933 4.057810 2.083522 26 C 4.695918 8.697734 12.363213 6.455183 7.737891 27 C 4.961599 8.045011 10.990573 4.849376 6.798740 28 C 6.066680 9.968521 13.455875 7.379324 8.784117 29 C 6.276377 9.402503 12.201085 6.018558 7.966187 30 C 6.750103 10.289769 13.386499 7.195567 8.890194 31 C 8.173335 11.677444 14.638273 8.422973 10.142709 32 H 2.790243 2.397227 6.054444 3.295108 4.035031 33 H 3.243309 3.870589 7.397826 2.522839 2.072604 34 H 3.182720 2.295024 6.430908 3.338766 2.055168 35 H 4.383063 4.983769 6.920719 2.503433 5.177223 36 H 4.821984 3.978224 5.432551 3.082292 5.112509 37 H 3.909383 4.680376 7.044871 3.826660 5.900493 38 H 5.133775 4.527408 6.309830 0.971590 2.521698 39 H 6.389511 4.478477 4.487105 2.327577 3.897562 40 H 6.933888 2.574146 2.602535 5.817144 4.981774 41 H 8.296689 5.180788 2.588292 4.749392 5.414547 42 H 5.646882 2.978788 5.845199 4.862389 2.124133 43 H 2.443595 6.793179 11.058121 6.062239 6.581106 44 H 7.928737 5.984973 6.573566 4.656925 3.121043 45 H 4.426277 8.665299 12.604254 6.936555 7.929283 46 H 4.887393 7.431190 10.068737 3.950028 6.183659 47 H 6.765477 10.820580 14.446826 8.406784 9.665266 48 H 7.096329 9.881681 12.314804 6.193482 8.313627 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018109 2.251947 0.000000 9 N 7.587458 10.892925 12.978349 0.000000 10 C 3.201728 2.956232 4.401335 10.330065 0.000000 11 C 2.478584 4.453258 5.824283 10.005282 1.553703 12 C 3.566766 2.419630 3.593833 10.407283 1.543436 13 C 4.633333 3.283983 4.146964 11.748518 1.526391 14 C 2.979856 5.376044 6.881349 10.007330 2.538722 15 C 1.294515 4.923086 6.452620 8.843354 2.525520 16 C 5.501965 4.074033 4.241500 12.865167 2.558287 17 C 5.432589 3.606501 4.522709 12.103257 2.540017 18 C 1.375469 6.055679 7.805580 6.845281 4.386281 19 C 6.824037 4.961753 4.702988 14.149112 3.846347 20 C 6.767492 4.573742 4.959391 13.448218 3.829148 21 C 6.072403 2.197269 1.320271 12.451613 3.520102 22 C 2.308807 6.449263 7.896591 7.754569 4.738720 23 C 7.343768 5.146052 5.023727 14.388294 4.310675 24 C 2.447194 6.821738 8.732748 5.378979 5.498709 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733093 7.961521 9.779820 4.820117 6.771597 27 C 2.817654 6.710214 8.804814 4.821594 5.576616 28 C 4.863265 8.853749 10.760731 3.501610 7.872557 29 C 4.198954 7.743241 9.879681 3.502704 6.867422 30 C 5.053797 8.759837 10.810651 2.586403 7.918535 31 C 6.446538 9.909979 11.986041 1.159346 9.237326 32 H 3.318469 4.919015 5.906097 10.903082 2.133281 33 H 3.002768 2.713714 4.197051 9.435400 2.149534 34 H 3.964437 3.294982 3.911354 11.009330 2.193959 35 H 2.723050 5.313466 7.082259 9.197576 2.807673 36 H 4.011506 5.450428 6.766851 10.951520 2.749292 37 H 3.221719 6.383480 7.831533 10.053582 3.485251 38 H 3.782006 2.024129 4.125286 9.690114 1.926924 39 H 5.189277 3.556985 4.898074 11.383624 2.705870 40 H 7.565890 5.763469 5.182584 15.000265 4.704876 41 H 7.498186 5.183087 5.600949 13.838239 4.699006 42 H 6.375145 3.221530 2.147717 13.011135 3.913949 43 H 3.347980 7.278393 8.620431 7.726031 5.746740 44 H 7.231669 2.096506 2.143625 12.286257 4.891619 45 H 4.093633 8.313255 9.966582 5.620304 7.049261 46 H 2.434545 6.011823 8.165492 5.639197 4.812424 47 H 5.827073 9.776188 11.615148 3.481900 8.842561 48 H 4.825738 7.930169 10.131770 3.483992 7.206207 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389909 5.858011 4.258088 2.213695 19 C 4.437493 4.369106 2.443041 4.858852 5.813935 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792732 2.523679 3.431084 5.994755 5.372743 22 C 3.902273 4.468618 6.135045 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161345 6.495273 24 C 4.917640 5.528290 6.988330 5.287373 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635913 8.274182 6.575673 4.716040 27 C 5.187959 5.823487 7.003827 5.292667 4.105376 28 C 7.332086 7.776321 9.373387 7.633568 5.959291 29 C 6.545844 7.093283 8.268684 6.555614 5.487095 30 C 7.507949 7.980752 9.375651 7.629151 6.285988 31 C 8.879508 9.308877 10.672532 8.926959 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164080 2.621312 34 H 2.715227 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155425 3.522558 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712558 3.898035 2.124242 3.552340 4.882935 40 H 5.155587 5.039704 3.415712 5.652003 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942930 2.859630 3.754567 6.230484 5.511266 43 H 4.934081 5.325248 7.128364 5.814115 3.485650 44 H 6.436583 4.442722 4.782294 7.211629 7.009794 45 H 6.334680 6.778852 8.536784 6.902062 4.844271 46 H 4.531229 5.256137 6.165942 4.509283 3.695566 47 H 8.270660 8.661499 10.351781 8.615407 6.853902 48 H 7.004954 7.550405 8.521516 6.865129 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614465 6.742102 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406303 4.185170 6.825064 4.135131 4.807215 22 C 6.627500 7.217568 1.368473 7.980933 8.490257 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711512 1.466544 9.225506 9.080090 25 C 4.523832 4.143240 7.337635 5.119454 4.774759 26 C 9.087273 9.062015 2.503305 10.448236 10.429215 27 C 8.078009 7.488771 2.473293 9.367071 8.854559 28 C 10.277130 10.048691 3.768772 11.628327 11.426184 29 C 9.392923 8.650077 3.749522 10.663390 10.002944 30 C 10.419180 9.869272 4.258907 11.731119 11.237921 31 C 11.761258 11.082828 5.685944 13.057193 12.439422 32 H 2.761577 3.824062 4.306196 3.977801 4.789454 33 H 4.117273 4.454049 3.617677 5.440106 5.704796 34 H 2.947995 4.202086 4.637302 4.235027 5.204268 35 H 4.566876 3.786218 4.039141 5.583884 4.947047 36 H 3.394650 2.931278 5.316831 4.169760 3.784818 37 H 4.568011 4.564957 4.303040 5.521091 5.514578 38 H 3.952273 2.851348 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836956 3.390855 1.079584 42 H 3.345664 4.694981 7.053576 4.010646 5.209794 43 H 7.539523 8.249237 2.209788 8.884441 9.510188 44 H 5.392085 4.657551 8.076715 5.859167 5.171166 45 H 9.207904 9.452209 2.733507 10.575124 10.796875 46 H 7.318968 6.535647 2.657482 8.560237 7.886863 47 H 11.204504 11.073741 4.641905 12.566107 12.451268 48 H 9.732072 8.733711 4.614226 10.944527 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787771 0.000000 23 C 4.762314 8.797953 0.000000 24 C 7.878596 2.532867 9.734280 0.000000 25 C 2.085930 7.652768 5.207252 8.105128 0.000000 26 C 8.906039 3.021462 11.032089 1.398743 9.206059 27 C 8.104447 3.763970 9.682245 1.398494 7.991991 28 C 9.983135 4.400940 12.126405 2.417226 10.079470 29 C 9.272683 4.943522 10.907304 2.417659 8.979686 30 C 10.153749 5.204282 12.074622 2.792578 9.980285 31 C 11.406231 6.607972 13.338714 4.219634 11.089661 32 H 4.768570 4.223064 4.824137 5.677384 5.909249 33 H 3.240417 3.776878 6.089426 4.642035 3.879259 34 H 2.643290 4.396704 5.189316 5.919752 4.126104 35 H 6.313298 4.840971 5.711880 4.818374 6.491329 36 H 5.974603 5.788530 4.304078 6.340351 6.423944 37 H 6.864769 4.694057 5.912770 5.331804 7.509858 38 H 3.744708 5.587407 5.047726 5.585478 3.223572 39 H 4.672188 7.181952 3.363874 7.314775 4.223447 40 H 4.584986 8.497375 2.156068 9.953549 5.815332 41 H 5.640015 9.352901 2.136455 9.738880 5.285541 42 H 1.077141 6.814428 4.892913 8.220896 3.142381 43 H 7.503653 1.076251 9.764923 2.938961 8.436299 44 H 3.126614 8.501053 5.733560 8.715845 1.076988 45 H 9.008571 2.724171 11.278817 2.156087 9.527831 46 H 7.515348 4.023436 8.777901 2.138731 7.299360 47 H 10.822097 5.060440 13.114493 3.397067 10.976531 48 H 9.635755 5.881503 11.055453 3.397677 9.127342 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695696 4.976554 6.799526 6.207672 7.024809 34 H 6.917437 6.425301 8.151040 7.736759 8.517283 35 H 6.166112 4.570948 7.090872 5.751007 6.917350 36 H 7.647271 6.265150 8.686724 7.492912 8.623355 37 H 6.512494 5.468125 7.586741 6.707444 7.675690 38 H 6.887030 5.273253 7.747545 6.349536 7.517228 39 H 8.693801 6.914038 9.572510 7.983129 9.260667 40 H 11.119429 10.201005 12.348086 11.524689 12.538549 41 H 11.113133 9.380838 12.035433 10.449442 11.737703 42 H 9.182960 8.602565 10.339663 9.826422 10.637088 43 H 2.913317 4.307053 4.246294 5.305730 5.284606 44 H 9.819643 8.462250 10.591199 9.341174 10.375217 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341767 3.322685 0.000000 34 H 9.886227 2.565253 1.773227 0.000000 35 H 8.152834 3.051509 4.234170 4.681991 0.000000 36 H 9.892012 2.505138 4.715655 4.516771 1.771068 37 H 8.973423 2.479927 4.891430 4.823016 1.768440 38 H 8.688026 4.021712 2.538030 3.479887 3.448042 39 H 10.405983 4.269856 4.487346 4.652020 3.446330 40 H 13.891136 4.515130 6.118418 4.702040 6.468380 41 H 12.874698 5.757677 6.553064 6.206233 5.492560 42 H 11.935983 4.685968 3.633565 2.541750 6.704954 43 H 6.618127 5.157119 4.593342 5.157126 5.899028 44 H 11.396568 6.843619 4.766001 5.174035 7.100785 45 H 4.570971 6.836613 5.865796 6.895543 6.650236 46 H 4.586521 5.539872 4.524962 5.958768 3.686493 47 H 2.666466 8.938914 7.668158 8.969807 8.116822 48 H 2.667200 8.010817 6.718849 8.293342 5.949819 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789101 0.000000 39 H 3.046411 4.599163 2.390651 0.000000 40 H 4.994811 6.192366 5.970175 4.938494 0.000000 41 H 4.430767 6.196509 4.715910 2.495081 4.285203 42 H 6.209652 6.989643 4.556372 5.338340 4.225050 43 H 6.830802 5.667526 6.562434 8.233631 9.334845 44 H 7.100685 8.264438 3.741264 4.581378 6.583567 45 H 7.981706 6.759223 7.385324 9.195611 11.159088 46 H 5.409122 4.818950 4.404778 5.906560 9.444293 47 H 9.681156 8.514773 8.760328 10.623425 13.249244 48 H 7.714012 7.088262 6.465778 7.962780 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391717 7.460980 0.000000 44 H 5.482549 4.154861 9.288143 0.000000 45 H 11.553770 9.165527 2.252271 10.218924 0.000000 46 H 8.366619 8.073671 4.772871 7.742162 4.281011 47 H 13.082167 11.133635 4.696165 11.496021 2.449882 48 H 10.389613 10.275707 6.323411 9.379261 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942417951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544177477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 808 237. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000628 -0.000003403 -0.000002163 2 9 0.000000353 -0.000003662 -0.000001022 3 9 0.000000182 -0.000000298 -0.000000925 4 8 -0.000000204 0.000001486 0.000000588 5 7 -0.000000711 -0.000001919 0.000003043 6 7 0.000000334 0.000000184 -0.000001401 7 7 -0.000001005 -0.000000237 0.000004129 8 7 -0.000001226 -0.000002397 0.000005161 9 7 -0.000000388 0.000005456 0.000000869 10 6 -0.000000054 -0.000000416 0.000000025 11 6 0.000000526 -0.000000673 -0.000002010 12 6 -0.000000263 -0.000001972 0.000001354 13 6 0.000000082 -0.000000347 -0.000000344 14 6 0.000000778 0.000001061 -0.000003271 15 6 0.000000459 -0.000001080 -0.000001755 16 6 0.000000294 -0.000001963 -0.000000782 17 6 0.000000007 0.000001334 0.000000029 18 6 0.000000350 -0.000000576 -0.000001246 19 6 0.000000242 -0.000002030 -0.000001011 20 6 0.000000003 0.000001378 -0.000000240 21 6 -0.000000710 -0.000003208 0.000003607 22 6 0.000000464 -0.000002530 -0.000001589 23 6 0.000000261 -0.000000301 -0.000000635 24 6 0.000000169 0.000000675 -0.000000861 25 6 -0.000001284 -0.000000670 0.000005245 26 6 0.000000275 0.000000011 -0.000000851 27 6 0.000000006 0.000002632 -0.000000375 28 6 0.000000055 0.000001241 -0.000000526 29 6 -0.000000014 0.000003859 0.000000157 30 6 -0.000000063 0.000003179 0.000000038 31 6 -0.000000373 0.000004341 0.000000590 32 1 0.000000708 -0.000001967 -0.000002580 33 1 -0.000000371 -0.000001709 0.000001696 34 1 -0.000000079 -0.000003365 0.000000736 35 1 0.000000597 0.000002312 -0.000002732 36 1 0.000000801 0.000001336 -0.000003449 37 1 0.000001137 0.000000743 -0.000004685 38 1 -0.000000501 0.000001484 0.000001925 39 1 -0.000000163 0.000002628 0.000000323 40 1 0.000000446 -0.000003332 -0.000001342 41 1 -0.000000084 0.000002693 -0.000000031 42 1 -0.000000645 -0.000004545 0.000003076 43 1 0.000000503 -0.000003457 -0.000001630 44 1 -0.000001602 0.000000365 0.000006385 45 1 0.000000334 -0.000001493 -0.000001191 46 1 -0.000000030 0.000003136 -0.000000352 47 1 0.000000060 0.000000679 -0.000000425 48 1 -0.000000287 0.000005340 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001937 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 0.000000033 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 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.21182795D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 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D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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=-1.451579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575614 2.602847 2 9 0 -3.555520 -0.939184 1.736269 3 9 0 -6.925960 -0.954080 -1.501470 4 8 0 -0.782202 0.310122 -1.217515 5 7 0 -2.177652 1.986194 0.806222 6 7 0 1.561671 -1.046294 0.238713 7 7 0 -1.968561 2.726220 -0.303402 8 7 0 -3.789714 3.459426 0.799810 9 7 0 8.652796 0.785427 -1.743769 10 6 0 -1.501964 -0.187028 -0.117410 11 6 0 -0.865047 -1.549582 0.272174 12 6 0 -1.371988 0.812378 1.051559 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773332 -2.476927 -0.936289 15 6 0 0.490029 -1.368832 0.889344 16 6 0 -3.929120 -0.765140 0.447860 17 6 0 -3.408109 -0.224621 -1.795766 18 6 0 2.653994 -0.937610 1.067527 19 6 0 -5.261123 -0.958801 0.142360 20 6 0 -4.735915 -0.409053 -2.155703 21 6 0 -3.272554 2.426769 1.439560 22 6 0 2.394060 -1.187738 2.387599 23 6 0 -5.639509 -0.773201 -1.175253 24 6 0 3.949906 -0.572972 0.485804 25 6 0 -2.960288 3.596857 -0.258818 26 6 0 5.119908 -0.547995 1.251932 27 6 0 4.023260 -0.240642 -0.870648 28 6 0 6.329635 -0.198289 0.684503 29 6 0 5.228524 0.109782 -1.449152 30 6 0 6.390538 0.133386 -0.673015 31 6 0 7.638629 0.493311 -1.263960 32 1 0 -1.521603 -1.989188 1.023958 33 1 0 -0.327880 1.109787 1.131705 34 1 0 -1.694863 0.379526 1.993341 35 1 0 -0.095327 -2.053762 -1.672942 36 1 0 -1.753113 -2.610061 -1.391953 37 1 0 -0.396285 -3.451836 -0.632656 38 1 0 -1.016345 1.248803 -1.307201 39 1 0 -2.679269 0.054692 -2.541715 40 1 0 -5.972494 -1.239922 0.903190 41 1 0 -5.070492 -0.274799 -3.173315 42 1 0 -3.641613 1.975401 2.345262 43 1 0 3.068411 -1.165641 3.226097 44 1 0 -3.080695 4.355174 -1.014040 45 1 0 5.090460 -0.809693 2.300138 46 1 0 3.118770 -0.260774 -1.459938 47 1 0 7.229061 -0.182786 1.282644 48 1 0 5.277256 0.366195 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943241 3.364721 6.042937 2.975233 0.000000 6 N 2.557740 5.332898 8.664677 3.074770 4.847741 7 N 5.856308 4.484851 6.289339 2.842636 1.350046 8 N 7.009581 4.503285 5.883108 4.799254 2.183849 9 N 9.330414 12.811243 15.677443 9.461609 11.191198 10 C 3.789588 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546226 2.881772 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153047 6.363437 2.801216 4.992787 15 C 1.744154 4.155520 7.802878 2.979314 4.287147 16 C 5.207233 1.352726 3.580033 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245421 9.918444 4.311113 5.653469 19 C 6.516564 2.334526 2.339633 4.849758 4.315264 20 C 7.348907 4.101441 2.349760 4.126651 4.588564 21 C 5.786599 3.390833 5.781624 4.212137 1.339416 22 C 1.711089 5.990286 10.101596 5.032800 5.785771 23 C 7.458876 3.584344 1.339436 4.976827 4.850254 24 C 3.972557 7.617690 11.062503 5.106271 6.648230 25 C 6.974713 4.991027 6.162935 4.057805 2.083522 26 C 4.695920 8.697739 12.363214 6.455187 7.737904 27 C 4.961597 8.044992 10.990557 4.849343 6.798676 28 C 6.066682 9.968523 13.455872 7.379322 8.784117 29 C 6.276375 9.402483 12.201067 6.018524 7.966121 30 C 6.750103 10.289759 13.386487 7.195549 8.890159 31 C 8.173335 11.677432 14.638259 8.422952 10.142669 32 H 2.790241 2.397231 6.054446 3.295109 4.035031 33 H 3.243324 3.870587 7.397825 2.522837 2.072604 34 H 3.182735 2.295023 6.430909 3.338766 2.055169 35 H 4.383062 4.983769 6.920712 2.503430 5.177218 36 H 4.821977 3.978225 5.432551 3.082299 5.112511 37 H 3.909371 4.680385 7.044876 3.826659 5.900493 38 H 5.133783 4.527407 6.309832 0.971590 2.521694 39 H 6.389514 4.478477 4.487105 2.327577 3.897564 40 H 6.933893 2.574146 2.602536 5.817143 4.981773 41 H 8.296692 5.180788 2.588290 4.749391 5.414548 42 H 5.646902 2.978774 5.845181 4.862383 2.124133 43 H 2.443596 6.793183 11.058124 6.062243 6.581112 44 H 7.928751 5.984973 6.573571 4.656921 3.121043 45 H 4.426280 8.665315 12.604262 6.936572 7.929326 46 H 4.887389 7.431160 10.068714 3.949972 6.183562 47 H 6.765479 10.820588 14.446827 8.406789 9.665284 48 H 7.096326 9.881652 12.314778 6.193434 8.313535 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587456 10.892867 12.978294 0.000000 10 C 3.201722 2.956234 4.401331 10.330047 0.000000 11 C 2.478584 4.453259 5.824280 10.005280 1.553703 12 C 3.566755 2.419630 3.593833 10.407251 1.543436 13 C 4.633328 3.283989 4.146958 11.748499 1.526391 14 C 2.979863 5.376045 6.881344 10.007340 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525519 16 C 5.501962 4.074037 4.241492 12.865151 2.558286 17 C 5.432584 3.606510 4.522702 12.103237 2.540016 18 C 1.375468 6.055668 7.805573 6.845281 4.386278 19 C 6.824035 4.961759 4.702979 14.149097 3.846347 20 C 6.767488 4.573751 4.959383 13.448199 3.829147 21 C 6.072392 2.197268 1.320271 12.451569 3.520097 22 C 2.308807 6.449265 7.896599 7.754569 4.738723 23 C 7.343765 5.146060 5.023718 14.388277 4.310674 24 C 2.447193 6.821713 8.732729 5.378979 5.498701 25 C 6.500347 1.320424 1.351861 12.040471 4.057646 26 C 3.733090 7.961529 9.779836 4.820118 6.771601 27 C 2.817654 6.710138 8.804742 4.821593 5.576589 28 C 4.863263 8.853743 10.760734 3.501611 7.872556 29 C 4.198954 7.743160 9.879604 3.502703 6.867395 30 C 5.053795 8.759791 10.810610 2.586403 7.918520 31 C 6.446536 9.909927 11.985992 1.159346 9.237310 32 H 3.318469 4.919018 5.906096 10.903082 2.133281 33 H 3.002753 2.713711 4.197053 9.435365 2.149533 34 H 3.964429 3.294983 3.911355 11.009304 2.193960 35 H 2.723060 5.313462 7.082248 9.197590 2.807669 36 H 4.011513 5.450436 6.766848 10.951532 2.749295 37 H 3.221724 6.383481 7.831530 10.053598 3.485251 38 H 3.781995 2.024127 4.125279 9.690077 1.926925 39 H 5.189270 3.556995 4.898070 11.383602 2.705870 40 H 7.565889 5.763474 5.182575 15.000251 4.704875 41 H 7.498182 5.183097 5.600942 13.838220 4.699006 42 H 6.375137 3.221530 2.147716 13.011100 3.913943 43 H 3.347980 7.278395 8.620441 7.726033 5.746742 44 H 7.231654 2.096507 2.143625 12.286188 4.891620 45 H 4.093629 8.313295 9.966637 5.620305 7.049277 46 H 2.434546 6.011709 8.165384 5.639197 4.812381 47 H 5.827071 9.776202 11.615173 3.481901 8.842566 48 H 4.825738 7.930057 10.131658 3.483991 7.206169 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064627 1.389799 3.847738 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389903 5.858008 4.258091 2.213695 19 C 4.437495 4.369106 2.443041 4.858854 5.813936 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528276 6.988323 5.287379 3.573092 25 C 5.581919 3.463107 3.999901 6.490963 6.154756 26 C 6.146770 6.635923 8.274185 6.575665 4.716039 27 C 5.187958 5.823438 7.003803 5.292691 4.105375 28 C 7.332084 7.776322 9.373385 7.633564 5.959290 29 C 6.545843 7.093234 8.268660 6.555637 5.487094 30 C 7.507948 7.980727 9.375637 7.629160 6.285987 31 C 8.879506 9.308848 10.672516 8.926969 7.694594 32 H 1.090641 2.805695 2.628630 2.154151 2.109413 33 H 2.845977 1.088594 3.443567 4.164079 2.621310 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155422 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752025 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039703 3.415712 5.652005 6.463824 41 H 5.584106 5.719305 3.413944 5.321583 6.972912 42 H 4.942927 2.859631 3.754555 6.230478 5.511267 43 H 4.934081 5.325253 7.128367 5.814114 3.485650 44 H 6.436582 4.442723 4.782296 7.211628 7.009792 45 H 6.334677 6.778886 8.536797 6.902042 4.844269 46 H 4.531229 5.256062 6.165906 4.509324 3.695565 47 H 8.270657 8.661513 10.351785 8.615396 6.853900 48 H 7.004953 7.550337 8.521482 6.865162 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406293 4.185162 6.825059 4.135121 4.807206 22 C 6.627503 7.217570 1.368473 7.980936 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711505 1.466544 9.225501 9.080083 25 C 4.523831 4.143241 7.337625 5.119454 4.774761 26 C 9.087277 9.062015 2.503305 10.448240 10.429215 27 C 8.077989 7.488748 2.473293 9.367054 8.854539 28 C 10.277129 10.048687 3.768772 11.628326 11.426180 29 C 9.392902 8.650053 3.749521 10.663371 10.002922 30 C 10.419168 9.869257 4.258906 11.731109 11.237907 31 C 11.761244 11.082810 5.685944 13.057181 12.439406 32 H 2.761580 3.824062 4.306196 3.977804 4.789454 33 H 4.117272 4.454048 3.617669 5.440105 5.704796 34 H 2.947996 4.202088 4.637298 4.235028 5.204269 35 H 4.566873 3.786208 4.039150 5.583879 4.947038 36 H 3.394651 2.931280 5.316834 4.169761 3.784819 37 H 4.568017 4.564956 4.303040 5.521098 5.514579 38 H 3.952273 2.851353 4.887854 4.999288 4.159765 39 H 3.342426 1.079659 6.515749 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345648 4.694969 7.053574 4.010628 5.209780 43 H 7.539526 8.249239 2.209788 8.884444 9.510189 44 H 5.392086 4.657555 8.076704 5.859169 5.171171 45 H 9.207917 9.452218 2.733507 10.575136 10.796882 46 H 7.318937 6.535613 2.657481 8.560211 7.886834 47 H 11.204509 11.073742 4.641905 12.566111 12.451268 48 H 9.732042 8.733677 4.614226 10.944500 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762303 8.797954 0.000000 24 C 7.878581 2.532867 9.734274 0.000000 25 C 2.085930 7.652772 5.207253 8.105105 0.000000 26 C 8.906057 3.021465 11.032090 1.398743 9.206070 27 C 8.104384 3.763968 9.682227 1.398494 7.991913 28 C 9.983140 4.400942 12.126403 2.417226 10.079467 29 C 9.272617 4.943521 10.907284 2.417659 8.979601 30 C 10.153716 5.204283 12.074609 2.792577 9.980238 31 C 11.406192 6.607973 13.338699 4.219634 11.089606 32 H 4.768568 4.223062 4.824138 5.677384 5.909250 33 H 3.240420 3.776883 6.089426 4.642017 3.879258 34 H 2.643291 4.396709 5.189316 5.919741 4.126105 35 H 6.313288 4.840975 5.711873 4.818385 6.491321 36 H 5.974598 5.788529 4.304078 6.340357 6.423947 37 H 6.864766 4.694050 5.912774 5.331809 7.509856 38 H 3.744701 5.587409 5.047728 5.585461 3.223567 39 H 4.672183 7.181953 3.363874 7.314766 4.223449 40 H 4.584975 8.497378 2.156069 9.953545 5.815332 41 H 5.640006 9.352901 2.136454 9.738873 5.285544 42 H 1.077141 6.814440 4.892896 8.220885 3.142381 43 H 7.503664 1.076251 9.764925 2.938961 8.436305 44 H 3.126614 8.501057 5.733564 8.715819 1.076988 45 H 9.008623 2.724176 11.278826 2.156086 9.527879 46 H 7.515252 4.023432 8.777875 2.138731 7.299243 47 H 10.822122 5.060443 13.114494 3.397066 10.976550 48 H 9.635660 5.881501 11.055425 3.397676 9.127221 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695708 4.976494 6.799527 6.207614 7.024779 34 H 6.917447 6.425260 8.151042 7.736718 8.517262 35 H 6.166109 4.570978 7.090872 5.751034 6.917363 36 H 7.647265 6.265173 8.686722 7.492936 8.623365 37 H 6.512476 5.468161 7.586730 6.707478 7.675702 38 H 6.887034 5.273200 7.747540 6.349481 7.517198 39 H 8.693800 6.914013 9.572505 7.983103 9.260650 40 H 11.119432 10.200988 12.348085 11.524671 12.538539 41 H 11.113132 9.380819 12.035428 10.449420 11.737689 42 H 9.182982 8.602511 10.339673 9.826365 10.637062 43 H 2.913323 4.307050 4.246298 5.305728 5.284607 44 H 9.819653 8.462166 10.591194 9.341081 10.375165 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341734 3.322684 0.000000 34 H 9.886204 2.565255 1.773228 0.000000 35 H 8.152848 3.051508 4.234167 4.681991 0.000000 36 H 9.892024 2.505136 4.715656 4.516773 1.771068 37 H 8.973437 2.479929 4.891427 4.823018 1.768440 38 H 8.687993 4.021713 2.538026 3.479886 3.448039 39 H 10.405963 4.269856 4.487346 4.652022 3.446317 40 H 13.891124 4.515132 6.118417 4.702040 6.468376 41 H 12.874681 5.757677 6.553064 6.206235 5.492549 42 H 11.935952 4.685964 3.633571 2.541752 6.704944 43 H 6.618128 5.157118 4.593348 5.157132 5.899032 44 H 11.396506 6.843621 4.766000 5.174036 7.100777 45 H 4.570971 6.836608 5.865837 6.895576 6.650222 46 H 4.586522 5.539875 4.524870 5.958706 3.686542 47 H 2.666467 8.938911 7.668174 8.969822 8.116816 48 H 2.667199 8.010819 6.718770 8.293285 5.949856 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789101 0.000000 39 H 3.046412 4.599159 2.390657 0.000000 40 H 4.994811 6.192374 5.970176 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285203 42 H 6.209643 6.989639 4.556366 5.338331 4.225030 43 H 6.830800 5.667519 6.562435 8.233632 9.334848 44 H 7.100690 8.264437 3.741260 4.581384 6.583569 45 H 7.981688 6.759184 7.385348 9.195618 11.159100 46 H 5.409161 4.819012 4.404693 5.906523 9.444268 47 H 9.681147 8.514750 8.760335 10.623424 13.249249 48 H 7.714046 7.088314 6.465702 7.962743 11.861763 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482556 4.154860 9.288147 0.000000 45 H 11.553776 9.165581 2.252283 10.218972 0.000000 46 H 8.366593 8.073587 4.772866 7.742039 4.281010 47 H 13.082166 11.133665 4.696171 11.496039 2.449882 48 H 10.389583 10.275624 6.323407 9.379128 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951691767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553451166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1570 1001. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000674 -0.000003338 -0.000001940 2 9 0.000000366 -0.000003669 -0.000001113 3 9 0.000000402 -0.000000270 -0.000000819 4 8 -0.000000155 0.000001202 0.000000739 5 7 -0.000000567 -0.000001882 0.000003008 6 7 0.000000308 0.000000299 -0.000001488 7 7 -0.000000961 -0.000000443 0.000004049 8 7 -0.000001232 -0.000002536 0.000005142 9 7 -0.000000218 0.000005403 0.000000843 10 6 0.000000233 -0.000000116 -0.000000281 11 6 0.000000436 -0.000000674 -0.000001943 12 6 -0.000000350 -0.000001747 0.000001312 13 6 -0.000000035 -0.000000399 -0.000000036 14 6 0.000000798 0.000000961 -0.000003404 15 6 0.000000441 -0.000001153 -0.000001873 16 6 0.000000051 -0.000002084 -0.000000793 17 6 -0.000000080 0.000001326 -0.000000107 18 6 0.000000259 -0.000000663 -0.000001244 19 6 0.000000667 -0.000001968 -0.000000840 20 6 0.000000019 0.000001392 -0.000000228 21 6 -0.000000939 -0.000003036 0.000003765 22 6 0.000000500 -0.000002516 -0.000001668 23 6 -0.000000136 -0.000000359 -0.000000847 24 6 0.000000208 0.000000707 -0.000000757 25 6 -0.000001327 -0.000000518 0.000005418 26 6 0.000000222 0.000000005 -0.000000726 27 6 0.000000073 0.000002632 -0.000000550 28 6 0.000000196 0.000001243 -0.000000373 29 6 -0.000000224 0.000003825 0.000000013 30 6 -0.000000018 0.000003117 0.000000054 31 6 -0.000000590 0.000004458 0.000000597 32 1 0.000000664 -0.000001935 -0.000002616 33 1 -0.000000397 -0.000001696 0.000001788 34 1 -0.000000053 -0.000003421 0.000000685 35 1 0.000000639 0.000002300 -0.000002742 36 1 0.000000854 0.000001366 -0.000003411 37 1 0.000001122 0.000000751 -0.000004671 38 1 -0.000000589 0.000001481 0.000001949 39 1 -0.000000148 0.000002663 0.000000336 40 1 0.000000380 -0.000003335 -0.000001383 41 1 -0.000000061 0.000002695 -0.000000077 42 1 -0.000000547 -0.000004580 0.000003030 43 1 0.000000505 -0.000003484 -0.000001620 44 1 -0.000001534 0.000000319 0.000006366 45 1 0.000000342 -0.000001449 -0.000001235 46 1 0.000000022 0.000003120 -0.000000331 47 1 0.000000054 0.000000697 -0.000000418 48 1 -0.000000274 0.000005308 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001939 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 0.000000055 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= 1.05D-11 DEPred=-1.45D-11 R=-7.21D-01 Trust test=-7.21D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.49972161D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003227 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.125935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575588 2.602844 2 9 0 -3.555521 -0.939207 1.736261 3 9 0 -6.925956 -0.954094 -1.501482 4 8 0 -0.782206 0.310144 -1.217509 5 7 0 -2.177671 1.986195 0.806240 6 7 0 1.561676 -1.046286 0.238707 7 7 0 -1.968587 2.726227 -0.303382 8 7 0 -3.789739 3.459419 0.799842 9 7 0 8.652819 0.785370 -1.743774 10 6 0 -1.501967 -0.187017 -0.117409 11 6 0 -0.865043 -1.549570 0.272167 12 6 0 -1.372000 0.812382 1.051568 13 6 0 -2.968246 -0.396564 -0.486173 14 6 0 -0.773321 -2.476907 -0.936303 15 6 0 0.490032 -1.368817 0.889339 16 6 0 -3.929120 -0.765152 0.447853 17 6 0 -3.408111 -0.224606 -1.795767 18 6 0 2.653997 -0.937598 1.067522 19 6 0 -5.261120 -0.958820 0.142349 20 6 0 -4.735915 -0.409044 -2.155707 21 6 0 -3.272572 2.426761 1.439585 22 6 0 2.394061 -1.187716 2.387595 23 6 0 -5.639508 -0.773209 -1.175262 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960317 3.596860 -0.258788 26 6 0 5.119906 -0.547952 1.251940 27 6 0 4.023279 -0.240695 -0.870665 28 6 0 6.329637 -0.198260 0.684511 29 6 0 5.228547 0.109715 -1.449170 30 6 0 6.390552 0.133359 -0.673021 31 6 0 7.638647 0.493269 -1.263965 32 1 0 -1.521598 -1.989185 1.023947 33 1 0 -0.327894 1.109797 1.131721 34 1 0 -1.694874 0.379519 1.993345 35 1 0 -0.095310 -2.053738 -1.672948 36 1 0 -1.753099 -2.610036 -1.391973 37 1 0 -0.396277 -3.451818 -0.632674 38 1 0 -1.016356 1.248822 -1.307192 39 1 0 -2.679272 0.054721 -2.541712 40 1 0 -5.972492 -1.239954 0.903175 41 1 0 -5.070491 -0.274782 -3.173319 42 1 0 -3.641625 1.975386 2.345286 43 1 0 3.068411 -1.165619 3.226094 44 1 0 -3.080730 4.355181 -1.014006 45 1 0 5.090447 -0.809605 2.300157 46 1 0 3.118796 -0.260858 -1.459965 47 1 0 7.229056 -0.182725 1.282662 48 1 0 5.277289 0.366085 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524674 4.239918 6.278902 0.000000 5 N 4.943225 3.364726 6.042938 2.975236 0.000000 6 N 2.557741 5.332901 8.664678 3.074776 4.847757 7 N 5.856294 4.484852 6.289333 2.842637 1.350046 8 N 7.009564 4.503293 5.883116 4.799260 2.183849 9 N 9.330413 12.811259 15.677457 9.461632 11.191249 10 C 3.789581 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123265 6.343114 2.384225 3.809181 12 C 3.546212 2.881776 6.362777 2.397668 1.444690 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953800 4.153042 6.363435 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287149 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245424 9.918446 4.311115 5.653481 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126653 4.588563 21 C 5.786582 3.390843 5.781633 4.212143 1.339416 22 C 1.711089 5.990285 10.101595 5.032795 5.785769 23 C 7.458874 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617697 11.062507 5.106280 6.648254 25 C 6.974697 4.991031 6.162935 4.057810 2.083522 26 C 4.695919 8.697739 12.363215 6.455186 7.737905 27 C 4.961599 8.045011 10.990570 4.849372 6.798737 28 C 6.066681 9.968526 13.455876 7.379326 8.784130 29 C 6.276377 9.402503 12.201081 6.018554 7.966186 30 C 6.750103 10.289772 13.386497 7.195566 8.890200 31 C 8.173335 11.677446 14.638270 8.422972 10.142715 32 H 2.790245 2.397225 6.054444 3.295108 4.035030 33 H 3.243307 3.870589 7.397826 2.522840 2.072603 34 H 3.182721 2.295025 6.430907 3.338766 2.055168 35 H 4.383062 4.983768 6.920719 2.503435 5.177225 36 H 4.821985 3.978221 5.432549 3.082292 5.112508 37 H 3.909385 4.680373 7.044868 3.826660 5.900493 38 H 5.133774 4.527409 6.309831 0.971590 2.521698 39 H 6.389512 4.478477 4.487106 2.327578 3.897561 40 H 6.933891 2.574146 2.602534 5.817144 4.981776 41 H 8.296691 5.180788 2.588292 4.749392 5.414546 42 H 5.646884 2.978788 5.845195 4.862388 2.124133 43 H 2.443595 6.793183 11.058123 6.062238 6.581109 44 H 7.928736 5.984976 6.573568 4.656925 3.121042 45 H 4.426277 8.665307 12.604257 6.936560 7.929302 46 H 4.887392 7.431186 10.068732 3.950018 6.183647 47 H 6.765477 10.820587 14.446828 8.406788 9.665283 48 H 7.096328 9.881679 12.314798 6.193476 8.313621 6 7 8 9 10 6 N 0.000000 7 N 5.195043 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892930 12.978358 0.000000 10 C 3.201729 2.956232 4.401334 10.330066 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566769 2.419630 3.593833 10.407288 1.543436 13 C 4.633333 3.283984 4.146962 11.748517 1.526391 14 C 2.979855 5.376045 6.881348 10.007326 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074036 4.241500 12.865167 2.558287 17 C 5.432589 3.606502 4.522705 12.103255 2.540017 18 C 1.375469 6.055682 7.805585 6.845280 4.386282 19 C 6.824037 4.961755 4.702988 14.149111 3.846347 20 C 6.767491 4.573744 4.959388 13.448215 3.829148 21 C 6.072407 2.197268 1.320270 12.451622 3.520101 22 C 2.308807 6.449264 7.896595 7.754568 4.738721 23 C 7.343767 5.146055 5.023725 14.388293 4.310675 24 C 2.447194 6.821741 8.732754 5.378979 5.498710 25 C 6.500364 1.320424 1.351861 12.040539 4.057647 26 C 3.733093 7.961533 9.779836 4.820117 6.771601 27 C 2.817655 6.710209 8.804811 4.821593 5.576614 28 C 4.863265 8.853761 10.760747 3.501609 7.872561 29 C 4.198954 7.743237 9.879680 3.502704 6.867420 30 C 5.053797 8.759841 10.810658 2.586403 7.918535 31 C 6.446537 9.909984 11.986049 1.159346 9.237327 32 H 3.318468 4.919015 5.906096 10.903081 2.133281 33 H 3.002772 2.713713 4.197051 9.435408 2.149534 34 H 3.964440 3.294982 3.911354 11.009337 2.193959 35 H 2.723047 5.313468 7.082259 9.197570 2.807674 36 H 4.011504 5.450428 6.766849 10.951515 2.749292 37 H 3.221718 6.383481 7.831531 10.053578 3.485251 38 H 3.782007 2.024130 4.125286 9.690115 1.926924 39 H 5.189276 3.556985 4.898070 11.383621 2.705870 40 H 7.565890 5.763472 5.182585 15.000266 4.704876 41 H 7.498185 5.183088 5.600945 13.838235 4.699006 42 H 6.375148 3.221530 2.147717 13.011145 3.913948 43 H 3.347980 7.278394 8.620435 7.726031 5.746740 44 H 7.231671 2.096506 2.143625 12.286263 4.891619 45 H 4.093632 8.313272 9.966605 5.620303 7.049267 46 H 2.434545 6.011808 8.165479 5.639197 4.812418 47 H 5.827073 9.776204 11.615170 3.481899 8.842566 48 H 4.825738 7.930159 10.131762 3.483992 7.206203 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847735 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869756 18 C 3.659336 4.389913 5.858012 4.258086 2.213695 19 C 4.437492 4.369107 2.443040 4.858850 5.813935 20 C 4.709461 4.805666 2.431492 4.633050 6.124050 21 C 4.792732 2.523679 3.431083 5.994753 5.372744 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161343 6.495274 24 C 4.917640 5.528295 6.988330 5.287370 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635924 8.274186 6.575667 4.716040 27 C 5.187959 5.823486 7.003824 5.292667 4.105376 28 C 7.332086 7.776332 9.373390 7.633563 5.959291 29 C 6.545844 7.093282 8.268682 6.555614 5.487095 30 C 7.507949 7.980758 9.375651 7.629147 6.285988 31 C 8.879507 9.308882 10.672532 8.926954 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715227 1.085615 2.893405 4.194195 3.008209 35 H 2.151777 4.155426 3.522559 1.086930 2.716073 36 H 2.163931 4.222449 2.682632 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882935 40 H 5.155586 5.039705 3.415712 5.652000 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942929 2.859630 3.754564 6.230482 5.511267 43 H 4.934082 5.325251 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009794 45 H 6.334679 6.778867 8.536789 6.902054 4.844270 46 H 4.531229 5.256129 6.165936 4.509288 3.695566 47 H 8.270659 8.661512 10.351785 8.615399 6.853901 48 H 7.004954 7.550401 8.521512 6.865131 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406303 4.185167 6.825069 4.135131 4.807212 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881468 7.711512 1.466544 9.225506 9.080089 25 C 4.523833 4.143239 7.337639 5.119455 4.774758 26 C 9.087277 9.062016 2.503306 10.448239 10.429216 27 C 8.078007 7.488767 2.473293 9.367069 8.854555 28 C 10.277133 10.048692 3.768772 11.628329 11.426185 29 C 9.392921 8.650073 3.749522 10.663387 10.002940 30 C 10.419181 9.869271 4.258906 11.731119 11.237919 31 C 11.761258 11.082826 5.685943 13.057193 12.439419 32 H 2.761577 3.824063 4.306196 3.977800 4.789455 33 H 4.117273 4.454049 3.617682 5.440106 5.704797 34 H 2.947995 4.202085 4.637308 4.235027 5.204267 35 H 4.566876 3.786220 4.039138 5.583883 4.947048 36 H 3.394647 2.931278 5.316829 4.169757 3.784817 37 H 4.568008 4.564957 4.303039 5.521087 5.514577 38 H 3.952274 2.851348 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345662 4.694977 7.053582 4.010643 5.209791 43 H 7.539525 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657550 8.076717 5.859169 5.171166 45 H 9.207910 9.452212 2.733507 10.575129 10.796878 46 H 7.318963 6.535641 2.657482 8.560232 7.886856 47 H 11.204509 11.073743 4.641905 12.566111 12.451270 48 H 9.732068 8.733705 4.614226 10.944523 10.048977 21 22 23 24 25 21 C 0.000000 22 C 6.787776 0.000000 23 C 4.762312 8.797954 0.000000 24 C 7.878603 2.532867 9.734280 0.000000 25 C 2.085930 7.652770 5.207253 8.105133 0.000000 26 C 8.906055 3.021463 11.032091 1.398743 9.206073 27 C 8.104445 3.763969 9.682242 1.398495 7.991986 28 C 9.983150 4.400940 12.126407 2.417226 10.079484 29 C 9.272683 4.943522 10.907300 2.417659 8.979683 30 C 10.153757 5.204282 12.074620 2.792577 9.980290 31 C 11.406239 6.607972 13.338712 4.219633 11.089667 32 H 4.768569 4.223065 4.824137 5.677384 5.909249 33 H 3.240418 3.776880 6.089427 4.642042 3.879259 34 H 2.643290 4.396709 5.189315 5.919759 4.126104 35 H 6.313298 4.840968 5.711880 4.818370 6.491331 36 H 5.974601 5.788530 4.304076 6.340348 6.423943 37 H 6.864767 4.694057 5.912767 5.331802 7.509857 38 H 3.744708 5.587407 5.047727 5.585479 3.223572 39 H 4.672185 7.181952 3.363874 7.314774 4.223444 40 H 4.584986 8.497378 2.156068 9.953551 5.815335 41 H 5.640012 9.352901 2.136455 9.738878 5.285541 42 H 1.077141 6.814434 4.892910 8.220903 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501055 5.733561 8.715849 1.076988 45 H 9.008593 2.724172 11.278821 2.156087 9.527851 46 H 7.515337 4.023435 8.777896 2.138731 7.299345 47 H 10.822118 5.060441 13.114495 3.397067 10.976550 48 H 9.635749 5.881503 11.055447 3.397677 9.127331 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695709 4.976554 6.799539 6.207673 7.024816 34 H 6.917449 6.425301 8.151051 7.736760 8.517289 35 H 6.166104 4.570947 7.090864 5.751005 6.917344 36 H 7.647265 6.265149 8.686718 7.492911 8.623350 37 H 6.512487 5.468129 7.586734 6.707446 7.675687 38 H 6.887036 5.273248 7.747550 6.349531 7.517228 39 H 8.693802 6.914034 9.572510 7.983125 9.260664 40 H 11.119432 10.201003 12.348089 11.524687 12.538550 41 H 11.113133 9.380833 12.035432 10.449436 11.737699 42 H 9.182976 8.602564 10.339679 9.826423 10.637096 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819656 8.462243 10.591212 9.341169 10.375222 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341774 3.322684 0.000000 34 H 9.886234 2.565252 1.773227 0.000000 35 H 8.152828 3.051509 4.234172 4.681992 0.000000 36 H 9.892007 2.505139 4.715655 4.516770 1.771068 37 H 8.973419 2.479926 4.891431 4.823015 1.768440 38 H 8.688027 4.021712 2.538031 3.479887 3.448044 39 H 10.405980 4.269858 4.487346 4.652019 3.446333 40 H 13.891136 4.515129 6.118418 4.702040 6.468378 41 H 12.874693 5.757678 6.553065 6.206232 5.492561 42 H 11.935992 4.685966 3.633565 2.541750 6.704953 43 H 6.618127 5.157121 4.593344 5.157131 5.899025 44 H 11.396573 6.843619 4.766001 5.174035 7.100787 45 H 4.570970 6.836612 5.865814 6.895559 6.650226 46 H 4.586521 5.539873 4.524954 5.958763 3.686497 47 H 2.666466 8.938913 7.668173 8.969822 8.116813 48 H 2.667199 8.010817 6.718846 8.293340 5.949819 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789101 0.000000 39 H 3.046412 4.599164 2.390650 0.000000 40 H 4.994807 6.192362 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715911 2.495081 4.285203 42 H 6.209648 6.989640 4.556372 5.338336 4.225048 43 H 6.830802 5.667527 6.562433 8.233631 9.334849 44 H 7.100683 8.264438 3.741264 4.581376 6.583570 45 H 7.981699 6.759211 7.385333 9.195613 11.159094 46 H 5.409125 4.818961 4.404766 5.906553 9.444288 47 H 9.681148 8.514763 8.760336 10.623426 13.249249 48 H 7.714012 7.088268 6.465770 7.962773 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391718 7.460987 0.000000 44 H 5.482549 4.154861 9.288144 0.000000 45 H 11.553772 9.165550 2.252274 10.218944 0.000000 46 H 8.366613 8.073662 4.772869 7.742145 4.281011 47 H 13.082167 11.133657 4.696166 11.496040 2.449882 48 H 10.389606 10.275702 6.323410 9.379248 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941315993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543075520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2601 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003451 -0.000002258 2 9 0.000000353 -0.000003670 -0.000000938 3 9 0.000000071 -0.000000313 -0.000000967 4 8 -0.000000239 0.000001626 0.000000529 5 7 -0.000000639 -0.000001817 0.000002776 6 7 0.000000339 0.000000152 -0.000001275 7 7 -0.000001150 -0.000000190 0.000004270 8 7 -0.000001304 -0.000002133 0.000005081 9 7 -0.000000551 0.000005461 0.000000927 10 6 -0.000000167 -0.000000565 0.000000151 11 6 0.000000565 -0.000000615 -0.000001998 12 6 -0.000000235 -0.000002002 0.000001392 13 6 0.000000130 -0.000000314 -0.000000539 14 6 0.000000778 0.000001090 -0.000003216 15 6 0.000000478 -0.000001069 -0.000001759 16 6 0.000000449 -0.000001897 -0.000000811 17 6 0.000000049 0.000001325 0.000000129 18 6 0.000000458 -0.000000527 -0.000001306 19 6 0.000000037 -0.000002061 -0.000001058 20 6 0.000000023 0.000001374 -0.000000234 21 6 -0.000000581 -0.000003445 0.000003689 22 6 0.000000496 -0.000002520 -0.000001643 23 6 0.000000441 -0.000000256 -0.000000621 24 6 0.000000153 0.000000653 -0.000000850 25 6 -0.000001132 -0.000000868 0.000005174 26 6 0.000000123 -0.000000015 -0.000000965 27 6 -0.000000107 0.000002583 -0.000000151 28 6 -0.000000069 0.000001141 -0.000000231 29 6 -0.000000256 0.000003860 0.000000025 30 6 -0.000000238 0.000003151 0.000000151 31 6 0.000000330 0.000004468 0.000000281 32 1 0.000000731 -0.000001981 -0.000002570 33 1 -0.000000395 -0.000001726 0.000001667 34 1 -0.000000087 -0.000003368 0.000000769 35 1 0.000000581 0.000002315 -0.000002731 36 1 0.000000787 0.000001325 -0.000003462 37 1 0.000001144 0.000000742 -0.000004694 38 1 -0.000000462 0.000001466 0.000001915 39 1 -0.000000192 0.000002601 0.000000335 40 1 0.000000452 -0.000003333 -0.000001308 41 1 -0.000000088 0.000002688 0.000000004 42 1 -0.000000731 -0.000004553 0.000003167 43 1 0.000000504 -0.000003444 -0.000001625 44 1 -0.000001636 0.000000391 0.000006400 45 1 0.000000351 -0.000001502 -0.000001208 46 1 -0.000000015 0.000003154 -0.000000367 47 1 0.000000142 0.000000683 -0.000000430 48 1 -0.000000245 0.000005387 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000079 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= -4.09D-11 DEPred=-1.13D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.04617304D-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: 0.28998 0.71002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002312 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 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0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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 0.000023 0.000004 NO Predicted change in Energy=-3.008380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575604 2.602847 2 9 0 -3.555521 -0.939191 1.736267 3 9 0 -6.925959 -0.954087 -1.501474 4 8 0 -0.782203 0.310129 -1.217513 5 7 0 -2.177659 1.986195 0.806228 6 7 0 1.561672 -1.046291 0.238711 7 7 0 -1.968571 2.726222 -0.303397 8 7 0 -3.789722 3.459425 0.799820 9 7 0 8.652804 0.785407 -1.743771 10 6 0 -1.501965 -0.187024 -0.117409 11 6 0 -0.865045 -1.549578 0.272172 12 6 0 -1.371992 0.812380 1.051562 13 6 0 -2.968245 -0.396568 -0.486172 14 6 0 -0.773327 -2.476921 -0.936293 15 6 0 0.490030 -1.368826 0.889343 16 6 0 -3.929120 -0.765144 0.447858 17 6 0 -3.408110 -0.224617 -1.795766 18 6 0 2.653995 -0.937606 1.067526 19 6 0 -5.261122 -0.958808 0.142356 20 6 0 -4.735915 -0.409052 -2.155705 21 6 0 -3.272560 2.426768 1.439569 22 6 0 2.394061 -1.187730 2.387598 23 6 0 -5.639509 -0.773205 -1.175256 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960299 3.596858 -0.258809 26 6 0 5.119908 -0.547985 1.251934 27 6 0 4.023265 -0.240655 -0.870653 28 6 0 6.329636 -0.198283 0.684505 29 6 0 5.228531 0.109764 -1.449157 30 6 0 6.390543 0.133377 -0.673017 31 6 0 7.638635 0.493297 -1.263962 32 1 0 -1.521601 -1.989186 1.023955 33 1 0 -0.327885 1.109791 1.131710 34 1 0 -1.694867 0.379525 1.993342 35 1 0 -0.095319 -2.053755 -1.672942 36 1 0 -1.753107 -2.610052 -1.391960 37 1 0 -0.396283 -3.451830 -0.632660 38 1 0 -1.016349 1.248808 -1.307199 39 1 0 -2.679270 0.054701 -2.541714 40 1 0 -5.972493 -1.239933 0.903185 41 1 0 -5.070492 -0.274796 -3.173317 42 1 0 -3.641616 1.975398 2.345271 43 1 0 3.068411 -1.165633 3.226096 44 1 0 -3.080708 4.355176 -1.014031 45 1 0 5.090457 -0.809671 2.300143 46 1 0 3.118777 -0.260795 -1.459945 47 1 0 7.229061 -0.182773 1.282648 48 1 0 5.277265 0.366166 -2.497543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524680 4.239918 6.278901 0.000000 5 N 4.943236 3.364723 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847746 7 N 5.856304 4.484851 6.289336 2.842636 1.350046 8 N 7.009575 4.503288 5.883113 4.799257 2.183849 9 N 9.330413 12.811248 15.677448 9.461617 11.191215 10 C 3.789586 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546222 2.881774 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153045 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281145 17 C 6.196128 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245422 9.918444 4.311114 5.653474 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786593 3.390838 5.781629 4.212140 1.339416 22 C 1.711089 5.990286 10.101595 5.032799 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617692 11.062504 5.106274 6.648239 25 C 6.974708 4.991028 6.162936 4.057808 2.083522 26 C 4.695920 8.697740 12.363215 6.455188 7.737906 27 C 4.961597 8.044997 10.990561 4.849351 6.798694 28 C 6.066681 9.968524 13.455874 7.379324 8.784124 29 C 6.276376 9.402489 12.201071 6.018533 7.966141 30 C 6.750103 10.289763 13.386490 7.195555 8.890173 31 C 8.173335 11.677436 14.638262 8.422959 10.142685 32 H 2.790243 2.397229 6.054444 3.295108 4.035031 33 H 3.243319 3.870588 7.397826 2.522839 2.072603 34 H 3.182731 2.295024 6.430908 3.338766 2.055168 35 H 4.383060 4.983769 6.920716 2.503432 5.177221 36 H 4.821980 3.978225 5.432550 3.082295 5.112510 37 H 3.909375 4.680379 7.044872 3.826660 5.900493 38 H 5.133781 4.527408 6.309831 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897563 40 H 6.933893 2.574146 2.602535 5.817144 4.981774 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646896 2.978780 5.845190 4.862385 2.124133 43 H 2.443596 6.793184 11.058124 6.062241 6.581112 44 H 7.928746 5.984974 6.573571 4.656923 3.121043 45 H 4.426279 8.665314 12.604261 6.936569 7.929322 46 H 4.887390 7.431167 10.068719 3.949984 6.183586 47 H 6.765479 10.820589 14.446828 8.406790 9.665287 48 H 7.096327 9.881660 12.314783 6.193446 8.313560 6 7 8 9 10 6 N 0.000000 7 N 5.195032 0.000000 8 N 7.018101 2.251947 0.000000 9 N 7.587456 10.892890 12.978316 0.000000 10 C 3.201724 2.956233 4.401333 10.330053 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566760 2.419630 3.593833 10.407264 1.543436 13 C 4.633330 3.283987 4.146960 11.748505 1.526391 14 C 2.979859 5.376045 6.881346 10.007335 2.538722 15 C 1.294515 4.923085 6.452619 8.843353 2.525520 16 C 5.501963 4.074036 4.241496 12.865157 2.558287 17 C 5.432586 3.606506 4.522705 12.103243 2.540017 18 C 1.375469 6.055673 7.805577 6.845281 4.386279 19 C 6.824035 4.961757 4.702984 14.149102 3.846347 20 C 6.767489 4.573748 4.959387 13.448204 3.829148 21 C 6.072397 2.197268 1.320271 12.451587 3.520099 22 C 2.308807 6.449266 7.896598 7.754569 4.738723 23 C 7.343766 5.146058 5.023723 14.388282 4.310675 24 C 2.447193 6.821723 8.732737 5.378979 5.498704 25 C 6.500353 1.320424 1.351861 12.040495 4.057647 26 C 3.733091 7.961534 9.779839 4.820118 6.771602 27 C 2.817654 6.710160 8.804763 4.821593 5.576596 28 C 4.863263 8.853752 10.760741 3.501610 7.872558 29 C 4.198954 7.743184 9.879627 3.502704 6.867402 30 C 5.053796 8.759809 10.810626 2.586403 7.918525 31 C 6.446536 9.909947 11.986011 1.159346 9.237315 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002760 2.713712 4.197052 9.435379 2.149534 34 H 3.964432 3.294982 3.911355 11.009315 2.193960 35 H 2.723054 5.313465 7.082254 9.197581 2.807672 36 H 4.011509 5.450432 6.766849 10.951525 2.749294 37 H 3.221723 6.383481 7.831531 10.053592 3.485251 38 H 3.781999 2.024128 4.125282 9.690091 1.926924 39 H 5.189272 3.556990 4.898071 11.383608 2.705870 40 H 7.565889 5.763473 5.182581 15.000256 4.704875 41 H 7.498183 5.183093 5.600945 13.838225 4.699006 42 H 6.375140 3.221530 2.147717 13.011114 3.913946 43 H 3.347980 7.278396 8.620439 7.726032 5.746742 44 H 7.231660 2.096506 2.143625 12.286214 4.891619 45 H 4.093630 8.313293 9.966631 5.620305 7.049275 46 H 2.434546 6.011737 8.165411 5.639197 4.812391 47 H 5.827071 9.776207 11.615176 3.481900 8.842567 48 H 4.825738 7.930087 10.131689 3.483991 7.206179 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389906 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372743 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528282 6.988325 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146771 6.635926 8.274186 6.575664 4.716039 27 C 5.187958 5.823452 7.003809 5.292683 4.105375 28 C 7.332084 7.776327 9.373388 7.633562 5.959290 29 C 6.545843 7.093248 8.268666 6.555629 5.487094 30 C 7.507948 7.980737 9.375641 7.629155 6.285987 31 C 8.879506 9.308860 10.672521 8.926963 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754560 6.230480 5.511266 43 H 4.934082 5.325253 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778883 8.536795 6.902044 4.844269 46 H 4.531229 5.256081 6.165915 4.509313 3.695565 47 H 8.270657 8.661515 10.351786 8.615395 6.853901 48 H 7.004953 7.550356 8.521491 6.865152 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185166 6.825062 4.135126 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881463 7.711507 1.466544 9.225503 9.080085 25 C 4.523832 4.143241 7.337630 5.119455 4.774761 26 C 9.087277 9.062016 2.503305 10.448240 10.429216 27 C 8.077995 7.488754 2.473293 9.367058 8.854544 28 C 10.277131 10.048689 3.768772 11.628327 11.426182 29 C 9.392907 8.650059 3.749522 10.663375 10.002927 30 C 10.419172 9.869261 4.258906 11.731112 11.237911 31 C 11.761249 11.082815 5.685944 13.057184 12.439410 32 H 2.761579 3.824062 4.306196 3.977802 4.789454 33 H 4.117272 4.454049 3.617673 5.440106 5.704797 34 H 2.947995 4.202086 4.637301 4.235028 5.204269 35 H 4.566875 3.786214 4.039143 5.583882 4.947044 36 H 3.394650 2.931278 5.316831 4.169760 3.784818 37 H 4.568013 4.564956 4.303040 5.521093 5.514578 38 H 3.952273 2.851350 4.887858 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694974 7.053576 4.010636 5.209786 43 H 7.539526 8.249239 2.209788 8.884444 9.510189 44 H 5.392086 4.657554 8.076709 5.859169 5.171169 45 H 9.207916 9.452217 2.733507 10.575134 10.796882 46 H 7.318944 6.535621 2.657481 8.560216 7.886840 47 H 11.204510 11.073744 4.641905 12.566112 12.451270 48 H 9.732049 8.733685 4.614226 10.944506 10.048959 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762309 8.797954 0.000000 24 C 7.878588 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207254 8.105115 0.000000 26 C 8.906058 3.021465 11.032091 1.398743 9.206074 27 C 8.104402 3.763968 9.682231 1.398494 7.991935 28 C 9.983145 4.400942 12.126404 2.417226 10.079476 29 C 9.272637 4.943521 10.907289 2.417659 8.979626 30 C 10.153729 5.204282 12.074613 2.792577 9.980256 31 C 11.406207 6.607972 13.338703 4.219634 11.089627 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642026 3.879259 34 H 2.643291 4.396709 5.189316 5.919747 4.126104 35 H 6.313294 4.840971 5.711878 4.818377 6.491326 36 H 5.974600 5.788529 4.304077 6.340353 6.423945 37 H 6.864767 4.694053 5.912771 5.331807 7.509857 38 H 3.744704 5.587409 5.047727 5.585468 3.223569 39 H 4.672185 7.181953 3.363874 7.314769 4.223448 40 H 4.584981 8.497378 2.156068 9.953547 5.815333 41 H 5.640011 9.352901 2.136454 9.738875 5.285544 42 H 1.077141 6.814438 4.892904 8.220891 3.142381 43 H 7.503662 1.076251 9.764926 2.938961 8.436305 44 H 3.126614 8.501057 5.733563 8.715830 1.076988 45 H 9.008617 2.724175 11.278825 2.156086 9.527875 46 H 7.515275 4.023433 8.777880 2.138731 7.299272 47 H 10.822124 5.060442 13.114495 3.397066 10.976555 48 H 9.635686 5.881501 11.055431 3.397677 9.127254 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695711 4.976512 6.799533 6.207632 7.024792 34 H 6.917449 6.425272 8.151047 7.736731 8.517271 35 H 6.166104 4.570966 7.090866 5.751023 6.917354 36 H 7.647263 6.265164 8.686719 7.492926 8.623359 37 H 6.512479 5.468153 7.586731 6.707470 7.675698 38 H 6.887037 5.273214 7.747546 6.349497 7.517209 39 H 8.693801 6.914019 9.572507 7.983109 9.260655 40 H 11.119433 10.200992 12.348087 11.524675 12.538543 41 H 11.113133 9.380823 12.035429 10.449425 11.737692 42 H 9.182981 8.602526 10.339676 9.826382 10.637072 43 H 2.913322 4.307050 4.246297 5.305728 5.284607 44 H 9.819657 8.462189 10.591203 9.341108 10.375185 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341748 3.322685 0.000000 34 H 9.886214 2.565253 1.773227 0.000000 35 H 8.152839 3.051509 4.234169 4.681991 0.000000 36 H 9.892016 2.505137 4.715655 4.516772 1.771068 37 H 8.973432 2.479928 4.891428 4.823016 1.768440 38 H 8.688005 4.021712 2.538029 3.479887 3.448041 39 H 10.405969 4.269856 4.487346 4.652021 3.446325 40 H 13.891128 4.515131 6.118417 4.702040 6.468378 41 H 12.874685 5.757677 6.553065 6.206234 5.492556 42 H 11.935964 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593347 5.157132 5.899027 44 H 11.396530 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865833 6.895573 6.650219 46 H 4.586521 5.539875 4.524894 5.958722 3.686528 47 H 2.666466 8.938912 7.668177 8.969824 8.116811 48 H 2.667200 8.010818 6.718792 8.293301 5.949843 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390654 0.000000 40 H 4.994811 6.192369 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209647 6.989640 4.556369 5.338334 4.225040 43 H 6.830800 5.667522 6.562436 8.233632 9.334848 44 H 7.100686 8.264437 3.741262 4.581381 6.583570 45 H 7.981690 6.759190 7.385346 9.195617 11.159099 46 H 5.409149 4.819000 4.404714 5.906532 9.444273 47 H 9.681145 8.514753 8.760338 10.623426 13.249250 48 H 7.714034 7.088302 6.465722 7.962752 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482554 4.154861 9.288147 0.000000 45 H 11.553775 9.165574 2.252280 10.218969 0.000000 46 H 8.366598 8.073608 4.772866 7.742069 4.281010 47 H 13.082167 11.133664 4.696169 11.496045 2.449882 48 H 10.389590 10.275646 6.323408 9.379164 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947644518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549403982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3373 3107. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3591 2958. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000636 -0.000003391 -0.000002046 2 9 0.000000358 -0.000003667 -0.000001065 3 9 0.000000272 -0.000000288 -0.000000893 4 8 -0.000000163 0.000001395 0.000000607 5 7 -0.000000768 -0.000001941 0.000003158 6 7 0.000000387 0.000000228 -0.000001412 7 7 -0.000000876 -0.000000271 0.000003964 8 7 -0.000001107 -0.000002548 0.000005171 9 7 -0.000000394 0.000005422 0.000000888 10 6 0.000000071 -0.000000330 -0.000000107 11 6 0.000000463 -0.000000684 -0.000002006 12 6 -0.000000269 -0.000001938 0.000001328 13 6 0.000000066 -0.000000356 -0.000000197 14 6 0.000000784 0.000001025 -0.000003310 15 6 0.000000506 -0.000001087 -0.000001802 16 6 0.000000175 -0.000002014 -0.000000723 17 6 -0.000000044 0.000001345 -0.000000081 18 6 0.000000270 -0.000000605 -0.000001282 19 6 0.000000381 -0.000002011 -0.000000974 20 6 -0.000000009 0.000001383 -0.000000241 21 6 -0.000000862 -0.000003073 0.000003650 22 6 0.000000469 -0.000002523 -0.000001628 23 6 0.000000123 -0.000000324 -0.000000690 24 6 0.000000184 0.000000690 -0.000000841 25 6 -0.000001449 -0.000000559 0.000005365 26 6 0.000000201 0.000000012 -0.000000816 27 6 0.000000039 0.000002617 -0.000000396 28 6 0.000000081 0.000001232 -0.000000390 29 6 -0.000000161 0.000003821 0.000000081 30 6 -0.000000154 0.000003139 0.000000043 31 6 -0.000000214 0.000004439 0.000000491 32 1 0.000000685 -0.000001964 -0.000002576 33 1 -0.000000348 -0.000001700 0.000001720 34 1 -0.000000085 -0.000003398 0.000000745 35 1 0.000000615 0.000002317 -0.000002736 36 1 0.000000808 0.000001346 -0.000003440 37 1 0.000001132 0.000000750 -0.000004677 38 1 -0.000000539 0.000001486 0.000001945 39 1 -0.000000144 0.000002648 0.000000323 40 1 0.000000434 -0.000003336 -0.000001358 41 1 -0.000000071 0.000002698 -0.000000036 42 1 -0.000000590 -0.000004542 0.000003018 43 1 0.000000498 -0.000003465 -0.000001626 44 1 -0.000001562 0.000000341 0.000006374 45 1 0.000000341 -0.000001453 -0.000001204 46 1 -0.000000000 0.000003113 -0.000000348 47 1 0.000000092 0.000000709 -0.000000410 48 1 -0.000000261 0.000005313 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001937 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 0.000000025 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= -1.27D-11 DEPred=-3.01D-11 R= 4.23D-01 Trust test= 4.23D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.03017883D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 -0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 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0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000025 0.000004 NO Predicted change in Energy=-5.705591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575584 2.602845 2 9 0 -3.555522 -0.939209 1.736260 3 9 0 -6.925955 -0.954096 -1.501485 4 8 0 -0.782205 0.310146 -1.217506 5 7 0 -2.177673 1.986195 0.806242 6 7 0 1.561676 -1.046286 0.238707 7 7 0 -1.968588 2.726229 -0.303378 8 7 0 -3.789744 3.459416 0.799841 9 7 0 8.652820 0.785365 -1.743777 10 6 0 -1.501967 -0.187016 -0.117407 11 6 0 -0.865042 -1.549569 0.272168 12 6 0 -1.372002 0.812382 1.051570 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773320 -2.476906 -0.936302 15 6 0 0.490032 -1.368816 0.889339 16 6 0 -3.929121 -0.765153 0.447852 17 6 0 -3.408110 -0.224604 -1.795767 18 6 0 2.653998 -0.937597 1.067522 19 6 0 -5.261120 -0.958822 0.142347 20 6 0 -4.735913 -0.409043 -2.155708 21 6 0 -3.272577 2.426759 1.439584 22 6 0 2.394062 -1.187713 2.387596 23 6 0 -5.639507 -0.773209 -1.175264 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960319 3.596860 -0.258786 26 6 0 5.119906 -0.547951 1.251940 27 6 0 4.023280 -0.240697 -0.870666 28 6 0 6.329638 -0.198260 0.684510 29 6 0 5.228548 0.109711 -1.449172 30 6 0 6.390553 0.133356 -0.673022 31 6 0 7.638649 0.493265 -1.263968 32 1 0 -1.521597 -1.989184 1.023948 33 1 0 -0.327896 1.109798 1.131724 34 1 0 -1.694876 0.379519 1.993346 35 1 0 -0.095310 -2.053735 -1.672948 36 1 0 -1.753099 -2.610036 -1.391972 37 1 0 -0.396275 -3.451816 -0.632673 38 1 0 -1.016356 1.248825 -1.307189 39 1 0 -2.679271 0.054724 -2.541711 40 1 0 -5.972492 -1.239957 0.903172 41 1 0 -5.070489 -0.274780 -3.173320 42 1 0 -3.641632 1.975382 2.345283 43 1 0 3.068412 -1.165615 3.226094 44 1 0 -3.080730 4.355182 -1.014004 45 1 0 5.090448 -0.809602 2.300157 46 1 0 3.118797 -0.260861 -1.459966 47 1 0 7.229057 -0.182724 1.282661 48 1 0 5.277290 0.366079 -2.497565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524672 4.239919 6.278902 0.000000 5 N 4.943224 3.364727 6.042937 2.975236 0.000000 6 N 2.557741 5.332902 8.664678 3.074776 4.847759 7 N 5.856292 4.484854 6.289335 2.842638 1.350046 8 N 7.009564 4.503293 5.883112 4.799259 2.183849 9 N 9.330413 12.811262 15.677457 9.461633 11.191254 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546211 2.881776 6.362777 2.397668 1.444690 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153041 6.363434 2.801216 4.992788 15 C 1.744155 4.155520 7.802878 2.979312 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245426 9.918446 4.311115 5.653483 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126653 4.588562 21 C 5.786582 3.390843 5.781629 4.212141 1.339416 22 C 1.711089 5.990287 10.101596 5.032794 5.785770 23 C 7.458875 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617699 11.062507 5.106279 6.648257 25 C 6.974696 4.991032 6.162935 4.057810 2.083522 26 C 4.695919 8.697741 12.363215 6.455185 7.737907 27 C 4.961599 8.045012 10.990570 4.849373 6.798742 28 C 6.066681 9.968529 13.455876 7.379326 8.784133 29 C 6.276377 9.402505 12.201081 6.018555 7.966191 30 C 6.750103 10.289774 13.386497 7.195567 8.890205 31 C 8.173335 11.677448 14.638270 8.422973 10.142721 32 H 2.790245 2.397225 6.054445 3.295108 4.035030 33 H 3.243305 3.870589 7.397826 2.522840 2.072603 34 H 3.182721 2.295025 6.430907 3.338766 2.055168 35 H 4.383062 4.983767 6.920717 2.503435 5.177224 36 H 4.821985 3.978219 5.432547 3.082293 5.112508 37 H 3.909386 4.680372 7.044868 3.826661 5.900493 38 H 5.133772 4.527410 6.309832 0.971590 2.521698 39 H 6.389511 4.478477 4.487106 2.327578 3.897560 40 H 6.933892 2.574146 2.602534 5.817144 4.981776 41 H 8.296691 5.180788 2.588292 4.749392 5.414546 42 H 5.646885 2.978786 5.845190 4.862386 2.124133 43 H 2.443595 6.793185 11.058124 6.062236 6.581109 44 H 7.928734 5.984977 6.573570 4.656925 3.121043 45 H 4.426277 8.665309 12.604257 6.936559 7.929303 46 H 4.887392 7.431188 10.068731 3.950020 6.183652 47 H 6.765477 10.820589 14.446828 8.406787 9.665286 48 H 7.096328 9.881681 12.314797 6.193477 8.313627 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018114 2.251947 0.000000 9 N 7.587457 10.892934 12.978364 0.000000 10 C 3.201730 2.956233 4.401333 10.330068 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566771 2.419630 3.593833 10.407293 1.543436 13 C 4.633333 3.283986 4.146960 11.748518 1.526391 14 C 2.979854 5.376045 6.881346 10.007324 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501966 4.074037 4.241498 12.865169 2.558287 17 C 5.432589 3.606503 4.522702 12.103255 2.540017 18 C 1.375469 6.055682 7.805587 6.845281 4.386282 19 C 6.824037 4.961757 4.702986 14.149112 3.846348 20 C 6.767491 4.573745 4.959384 13.448215 3.829148 21 C 6.072409 2.197268 1.320270 12.451629 3.520100 22 C 2.308807 6.449263 7.896596 7.754568 4.738721 23 C 7.343768 5.146057 5.023722 14.388293 4.310675 24 C 2.447194 6.821743 8.732758 5.378979 5.498711 25 C 6.500365 1.320424 1.351861 12.040544 4.057647 26 C 3.733092 7.961533 9.779839 4.820117 6.771602 27 C 2.817655 6.710212 8.804816 4.821593 5.576615 28 C 4.863265 8.853762 10.760752 3.501610 7.872562 29 C 4.198954 7.743241 9.879685 3.502704 6.867422 30 C 5.053797 8.759844 10.810664 2.586403 7.918537 31 C 6.446537 9.909987 11.986055 1.159346 9.237328 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002775 2.713712 4.197052 9.435413 2.149534 34 H 3.964443 3.294982 3.911355 11.009342 2.193959 35 H 2.723047 5.313468 7.082257 9.197569 2.807674 36 H 4.011504 5.450430 6.766847 10.951514 2.749292 37 H 3.221716 6.383482 7.831530 10.053575 3.485251 38 H 3.782007 2.024131 4.125285 9.690117 1.926924 39 H 5.189276 3.556985 4.898067 11.383620 2.705870 40 H 7.565891 5.763474 5.182584 15.000267 4.704876 41 H 7.498184 5.183089 5.600941 13.838234 4.699006 42 H 6.375151 3.221530 2.147717 13.011153 3.913946 43 H 3.347980 7.278392 8.620436 7.726031 5.746740 44 H 7.231672 2.096506 2.143625 12.286267 4.891619 45 H 4.093632 8.313271 9.966608 5.620304 7.049267 46 H 2.434545 6.011812 8.165484 5.639197 4.812420 47 H 5.827073 9.776205 11.615174 3.481899 8.842567 48 H 4.825738 7.930164 10.131768 3.483992 7.206205 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847734 4.481990 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389915 5.858012 4.258086 2.213695 19 C 4.437492 4.369107 2.443040 4.858849 5.813936 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431080 5.994752 5.372745 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528298 6.988331 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635927 8.274186 6.575666 4.716040 27 C 5.187958 5.823490 7.003825 5.292666 4.105376 28 C 7.332086 7.776334 9.373391 7.633562 5.959291 29 C 6.545844 7.093287 8.268683 6.555612 5.487095 30 C 7.507949 7.980762 9.375652 7.629146 6.285988 31 C 8.879507 9.308886 10.672533 8.926953 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715227 1.085615 2.893405 4.194194 3.008210 35 H 2.151777 4.155427 3.522557 1.086930 2.716074 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752025 3.734432 39 H 3.712559 3.898034 2.124242 3.552342 4.882935 40 H 5.155586 5.039705 3.415712 5.651999 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754560 6.230480 5.511268 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778868 8.536790 6.902054 4.844270 46 H 4.531229 5.256134 6.165937 4.509286 3.695566 47 H 8.270659 8.661515 10.351786 8.615399 6.853901 48 H 7.004954 7.550406 8.521513 6.865129 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185163 6.825072 4.135128 4.807209 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711512 1.466544 9.225507 9.080089 25 C 4.523834 4.143238 7.337640 5.119456 4.774758 26 C 9.087278 9.062016 2.503306 10.448240 10.429216 27 C 8.078009 7.488767 2.473293 9.367069 8.854555 28 C 10.277134 10.048691 3.768772 11.628330 11.426184 29 C 9.392922 8.650073 3.749522 10.663388 10.002939 30 C 10.419182 9.869270 4.258907 11.731120 11.237919 31 C 11.761259 11.082826 5.685944 13.057194 12.439419 32 H 2.761577 3.824064 4.306196 3.977801 4.789456 33 H 4.117273 4.454049 3.617684 5.440106 5.704797 34 H 2.947995 4.202084 4.637310 4.235027 5.204267 35 H 4.566874 3.786218 4.039138 5.583881 4.947047 36 H 3.394645 2.931279 5.316829 4.169755 3.784817 37 H 4.568007 4.564957 4.303037 5.521086 5.514577 38 H 3.952274 2.851349 4.887861 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345658 4.694973 7.053586 4.010639 5.209785 43 H 7.539526 8.249238 2.209788 8.884445 9.510189 44 H 5.392088 4.657550 8.076718 5.859171 5.171166 45 H 9.207911 9.452212 2.733507 10.575130 10.796877 46 H 7.318964 6.535641 2.657482 8.560232 7.886856 47 H 11.204510 11.073743 4.641905 12.566112 12.451269 48 H 9.732069 8.733705 4.614226 10.944523 10.048976 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878607 2.532867 9.734280 0.000000 25 C 2.085930 7.652769 5.207253 8.105135 0.000000 26 C 8.906059 3.021463 11.032091 1.398743 9.206074 27 C 8.104450 3.763969 9.682241 1.398495 7.991990 28 C 9.983155 4.400940 12.126407 2.417226 10.079486 29 C 9.272689 4.943522 10.907300 2.417659 8.979687 30 C 10.153763 5.204282 12.074620 2.792577 9.980294 31 C 11.406246 6.607972 13.338712 4.219634 11.089672 32 H 4.768568 4.223065 4.824138 5.677384 5.909249 33 H 3.240418 3.776880 6.089427 4.642045 3.879259 34 H 2.643291 4.396710 5.189315 5.919762 4.126104 35 H 6.313296 4.840969 5.711878 4.818369 6.491330 36 H 5.974598 5.788530 4.304075 6.340348 6.423943 37 H 6.864766 4.694057 5.912767 5.331800 7.509857 38 H 3.744707 5.587405 5.047727 5.585479 3.223572 39 H 4.672181 7.181951 3.363874 7.314773 4.223443 40 H 4.584984 8.497379 2.156068 9.953552 5.815336 41 H 5.640008 9.352901 2.136455 9.738877 5.285539 42 H 1.077141 6.814437 4.892905 8.220909 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436300 44 H 3.126614 8.501053 5.733562 8.715850 1.076988 45 H 9.008596 2.724172 11.278821 2.156087 9.527852 46 H 7.515342 4.023435 8.777895 2.138731 7.299350 47 H 10.822123 5.060441 13.114495 3.397067 10.976552 48 H 9.635755 5.881503 11.055447 3.397677 9.127337 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695712 4.976559 6.799542 6.207679 7.024821 34 H 6.917452 6.425305 8.151055 7.736765 8.517293 35 H 6.166104 4.570946 7.090864 5.751004 6.917344 36 H 7.647265 6.265148 8.686718 7.492910 8.623350 37 H 6.512485 5.468126 7.586732 6.707443 7.675684 38 H 6.887035 5.273249 7.747550 6.349533 7.517229 39 H 8.693801 6.914033 9.572509 7.983124 9.260664 40 H 11.119434 10.201004 12.348090 11.524688 12.538551 41 H 11.113132 9.380832 12.035431 10.449435 11.737698 42 H 9.182982 8.602570 10.339686 9.826429 10.637103 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819657 8.462246 10.591214 9.341173 10.375225 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341779 3.322684 0.000000 34 H 9.886239 2.565251 1.773227 0.000000 35 H 8.152827 3.051509 4.234173 4.681992 0.000000 36 H 9.892006 2.505138 4.715656 4.516769 1.771068 37 H 8.973416 2.479926 4.891431 4.823015 1.768440 38 H 8.688028 4.021712 2.538031 3.479887 3.448044 39 H 10.405979 4.269859 4.487346 4.652018 3.446332 40 H 13.891137 4.515129 6.118418 4.702040 6.468376 41 H 12.874693 5.757680 6.553064 6.206232 5.492559 42 H 11.936000 4.685964 3.633566 2.541751 6.704951 43 H 6.618127 5.157121 4.593343 5.157133 5.899026 44 H 11.396577 6.843619 4.766000 5.174035 7.100786 45 H 4.570971 6.836612 5.865815 6.895561 6.650227 46 H 4.586521 5.539873 4.524960 5.958767 3.686495 47 H 2.666466 8.938913 7.668176 8.969825 8.116813 48 H 2.667200 8.010817 6.718852 8.293345 5.949818 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789102 0.000000 39 H 3.046414 4.599165 2.390650 0.000000 40 H 4.994805 6.192361 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209645 6.989638 4.556370 5.338332 4.225044 43 H 6.830802 5.667527 6.562431 8.233630 9.334850 44 H 7.100684 8.264438 3.741264 4.581375 6.583572 45 H 7.981699 6.759211 7.385331 9.195612 11.159095 46 H 5.409124 4.818957 4.404768 5.906552 9.444289 47 H 9.681148 8.514761 8.760335 10.623425 13.249250 48 H 7.714011 7.088264 6.465772 7.962773 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391718 7.460990 0.000000 44 H 5.482548 4.154861 9.288142 0.000000 45 H 11.553772 9.165554 2.252274 10.218944 0.000000 46 H 8.366612 8.073668 4.772869 7.742149 4.281011 47 H 13.082166 11.133663 4.696166 11.496041 2.449882 48 H 10.389605 10.275709 6.323410 9.379254 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940744566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542504076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2373 944. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000571 -0.000003434 -0.000002273 2 9 0.000000356 -0.000003661 -0.000000954 3 9 0.000000094 -0.000000311 -0.000000956 4 8 -0.000000245 0.000001602 0.000000549 5 7 -0.000000686 -0.000001793 0.000002845 6 7 0.000000290 0.000000136 -0.000001329 7 7 -0.000001121 -0.000000216 0.000004180 8 7 -0.000001303 -0.000002202 0.000005143 9 7 -0.000000426 0.000005481 0.000000876 10 6 -0.000000124 -0.000000548 0.000000131 11 6 0.000000571 -0.000000627 -0.000002015 12 6 -0.000000236 -0.000002019 0.000001389 13 6 0.000000125 -0.000000316 -0.000000517 14 6 0.000000781 0.000001088 -0.000003229 15 6 0.000000459 -0.000001061 -0.000001734 16 6 0.000000433 -0.000001919 -0.000000796 17 6 0.000000038 0.000001329 0.000000112 18 6 0.000000423 -0.000000520 -0.000001298 19 6 0.000000066 -0.000002055 -0.000001050 20 6 0.000000031 0.000001375 -0.000000233 21 6 -0.000000607 -0.000003383 0.000003686 22 6 0.000000471 -0.000002547 -0.000001569 23 6 0.000000398 -0.000000260 -0.000000639 24 6 0.000000183 0.000000668 -0.000000867 25 6 -0.000001119 -0.000000852 0.000005199 26 6 0.000000250 0.000000007 -0.000000927 27 6 -0.000000034 0.000002614 -0.000000270 28 6 -0.000000013 0.000001230 -0.000000534 29 6 0.000000022 0.000003874 0.000000167 30 6 -0.000000064 0.000003200 0.000000061 31 6 -0.000000292 0.000004309 0.000000567 32 1 0.000000727 -0.000001977 -0.000002571 33 1 -0.000000403 -0.000001717 0.000001668 34 1 -0.000000084 -0.000003362 0.000000763 35 1 0.000000577 0.000002310 -0.000002726 36 1 0.000000791 0.000001327 -0.000003462 37 1 0.000001142 0.000000741 -0.000004694 38 1 -0.000000469 0.000001467 0.000001917 39 1 -0.000000192 0.000002600 0.000000338 40 1 0.000000449 -0.000003333 -0.000001313 41 1 -0.000000085 0.000002687 0.000000000 42 1 -0.000000705 -0.000004544 0.000003142 43 1 0.000000518 -0.000003449 -0.000001618 44 1 -0.000001634 0.000000393 0.000006387 45 1 0.000000335 -0.000001510 -0.000001193 46 1 -0.000000043 0.000003146 -0.000000364 47 1 0.000000069 0.000000671 -0.000000433 48 1 -0.000000284 0.000005361 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000063 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= 6.18D-11 DEPred=-5.71D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.13053399D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007341 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.965398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575642 2.602850 2 9 0 -3.555519 -0.939157 1.736279 3 9 0 -6.925965 -0.954071 -1.501455 4 8 0 -0.782200 0.310097 -1.217525 5 7 0 -2.177632 1.986196 0.806200 6 7 0 1.561666 -1.046301 0.238719 7 7 0 -1.968540 2.726210 -0.303432 8 7 0 -3.789683 3.459439 0.799780 9 7 0 8.652772 0.785485 -1.743761 10 6 0 -1.501961 -0.187040 -0.117413 11 6 0 -0.865051 -1.549593 0.272181 12 6 0 -1.371975 0.812377 1.051546 13 6 0 -2.968243 -0.396575 -0.486170 14 6 0 -0.773341 -2.476949 -0.936275 15 6 0 0.490025 -1.368845 0.889350 16 6 0 -3.929120 -0.765126 0.447868 17 6 0 -3.408109 -0.224641 -1.795766 18 6 0 2.653990 -0.937622 1.067532 19 6 0 -5.261125 -0.958782 0.142373 20 6 0 -4.735917 -0.409068 -2.155698 21 6 0 -3.272529 2.426784 1.439538 22 6 0 2.394059 -1.187761 2.387603 23 6 0 -5.639512 -0.773196 -1.175241 24 6 0 3.949899 -0.572972 0.485810 25 6 0 -2.960261 3.596854 -0.258853 26 6 0 5.119912 -0.548051 1.251922 27 6 0 4.023237 -0.240573 -0.870626 28 6 0 6.329635 -0.198330 0.684494 29 6 0 5.228497 0.109866 -1.449129 30 6 0 6.390523 0.133415 -0.673008 31 6 0 7.638610 0.493355 -1.263951 32 1 0 -1.521609 -1.989190 1.023969 33 1 0 -0.327864 1.109779 1.131684 34 1 0 -1.694848 0.379536 1.993333 35 1 0 -0.095337 -2.053791 -1.672933 36 1 0 -1.753124 -2.610084 -1.391935 37 1 0 -0.396296 -3.451856 -0.632635 38 1 0 -1.016337 1.248778 -1.307219 39 1 0 -2.679268 0.054657 -2.541720 40 1 0 -5.972497 -1.239888 0.903208 41 1 0 -5.070495 -0.274825 -3.173311 42 1 0 -3.641588 1.975427 2.345245 43 1 0 3.068411 -1.165666 3.226100 44 1 0 -3.080665 4.355165 -1.014082 45 1 0 5.090475 -0.809808 2.300114 46 1 0 3.118738 -0.260664 -1.459904 47 1 0 7.229071 -0.182871 1.282623 48 1 0 5.277217 0.366334 -2.497499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429469 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524694 4.239917 6.278900 0.000000 5 N 4.943259 3.364715 6.042939 2.975232 0.000000 6 N 2.557740 5.332893 8.664675 3.074764 4.847723 7 N 5.856327 4.484845 6.289339 2.842634 1.350046 8 N 7.009598 4.503277 5.883112 4.799253 2.183849 9 N 9.330413 12.811224 15.677430 9.461587 11.191142 10 C 3.789597 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123273 6.343115 2.384227 3.809180 12 C 3.546242 2.881769 6.362779 2.397666 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823629 14 C 3.953785 4.153055 6.363439 2.801216 4.992786 15 C 1.744154 4.155520 7.802877 2.979317 4.287144 16 C 5.207237 1.352726 3.580033 3.719240 3.281141 17 C 6.196132 3.606606 3.604718 2.741479 3.629339 18 C 2.534165 6.245416 9.918442 4.311113 5.653456 19 C 6.516566 2.334526 2.339633 4.849757 4.315263 20 C 7.348909 4.101441 2.349760 4.126650 4.588568 21 C 5.786615 3.390825 5.781627 4.212136 1.339415 22 C 1.711089 5.990285 10.101595 5.032808 5.785775 23 C 7.458878 3.584344 1.339437 4.976826 4.850255 24 C 3.972556 7.617681 11.062498 5.106263 6.648204 25 C 6.974732 4.991019 6.162937 4.057804 2.083522 26 C 4.695922 8.697739 12.363215 6.455193 7.737908 27 C 4.961595 8.044968 10.990543 4.849309 6.798604 28 C 6.066683 9.968518 13.455870 7.379321 8.784108 29 C 6.276374 9.402458 12.201051 6.018490 7.966045 30 C 6.750103 10.289743 13.386478 7.195531 8.890114 31 C 8.173335 11.677414 14.638247 8.422932 10.142618 32 H 2.790238 2.397237 6.054444 3.295109 4.035032 33 H 3.243346 3.870585 7.397826 2.522835 2.072604 34 H 3.182749 2.295021 6.430912 3.338766 2.055169 35 H 4.383057 4.983773 6.920713 2.503427 5.177214 36 H 4.821969 3.978234 5.432555 3.082300 5.112514 37 H 3.909355 4.680395 7.044881 3.826658 5.900492 38 H 5.133798 4.527404 6.309832 0.971590 2.521692 39 H 6.389518 4.478477 4.487105 2.327576 3.897570 40 H 6.933894 2.574146 2.602536 5.817142 4.981770 41 H 8.296694 5.180788 2.588290 4.749390 5.414553 42 H 5.646917 2.978766 5.845185 4.862382 2.124134 43 H 2.443597 6.793182 11.058123 6.062251 6.581118 44 H 7.928770 5.984966 6.573572 4.656920 3.121043 45 H 4.426282 8.665325 12.604268 6.936590 7.929363 46 H 4.887385 7.431127 10.068694 3.949915 6.183457 47 H 6.765482 10.820589 14.446829 8.406796 9.665292 48 H 7.096324 9.881620 12.314756 6.193386 8.313432 6 7 8 9 10 6 N 0.000000 7 N 5.195009 0.000000 8 N 7.018078 2.251947 0.000000 9 N 7.587454 10.892806 12.978225 0.000000 10 C 3.201714 2.956234 4.401331 10.330026 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553702 12 C 3.566738 2.419631 3.593833 10.407210 1.543436 13 C 4.633323 3.283989 4.146959 11.748481 1.526391 14 C 2.979870 5.376044 6.881345 10.007354 2.538721 15 C 1.294515 4.923083 6.452616 8.843351 2.525519 16 C 5.501958 4.074034 4.241489 12.865133 2.558286 17 C 5.432580 3.606514 4.522709 12.103220 2.540016 18 C 1.375468 6.055657 7.805559 6.845280 4.386274 19 C 6.824032 4.961756 4.702978 14.149081 3.846347 20 C 6.767484 4.573755 4.959390 13.448184 3.829147 21 C 6.072374 2.197268 1.320271 12.451508 3.520097 22 C 2.308807 6.449272 7.896602 7.754570 4.738726 23 C 7.343762 5.146060 5.023721 14.388263 4.310674 24 C 2.447192 6.821687 8.732700 5.378979 5.498691 25 C 6.500330 1.320424 1.351861 12.040402 4.057646 26 C 3.733088 7.961536 9.779841 4.820118 6.771603 27 C 2.817654 6.710059 8.804661 4.821593 5.576559 28 C 4.863260 8.853736 10.760723 3.501611 7.872553 29 C 4.198953 7.743076 9.879515 3.502703 6.867365 30 C 5.053794 8.759743 10.810557 2.586403 7.918503 31 C 6.446535 9.909872 11.985930 1.159346 9.237290 32 H 3.318470 4.919018 5.906097 10.903082 2.133281 33 H 3.002731 2.713710 4.197053 9.435316 2.149532 34 H 3.964412 3.294983 3.911356 11.009265 2.193961 35 H 2.723070 5.313457 7.082246 9.197604 2.807667 36 H 4.011519 5.450438 6.766852 10.951546 2.749297 37 H 3.221733 6.383480 7.831531 10.053621 3.485251 38 H 3.781985 2.024125 4.125277 9.690040 1.926926 39 H 5.189266 3.557002 4.898079 11.383585 2.705870 40 H 7.565886 5.763470 5.182571 15.000236 4.704874 41 H 7.498179 5.183102 5.600951 13.838206 4.699005 42 H 6.375119 3.221530 2.147716 13.011043 3.913943 43 H 3.347980 7.278404 8.620446 7.726034 5.746746 44 H 7.231637 2.096507 2.143625 12.286114 4.891620 45 H 4.093626 8.313336 9.966679 5.620307 7.049291 46 H 2.434547 6.011592 8.165269 5.639197 4.812335 47 H 5.827068 9.776214 11.615184 3.481902 8.842570 48 H 4.825738 7.929939 10.131537 3.483990 7.206129 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889660 3.057474 0.000000 15 C 1.499933 2.872469 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389799 3.847744 4.481990 17 C 3.535399 3.650813 1.392152 3.571221 4.869754 18 C 3.659336 4.389891 5.858005 4.258094 2.213695 19 C 4.437496 4.369106 2.443041 4.858859 5.813936 20 C 4.709458 4.805668 2.431491 4.633047 6.124047 21 C 4.792729 2.523679 3.431078 5.994750 5.372738 22 C 3.902273 4.468625 6.135049 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495272 24 C 4.917638 5.528253 6.988315 5.287386 3.573091 25 C 5.581919 3.463107 3.999901 6.490963 6.154755 26 C 6.146768 6.635925 8.274186 6.575659 4.716038 27 C 5.187957 5.823380 7.003780 5.292716 4.105374 28 C 7.332082 7.776313 9.373382 7.633562 5.959288 29 C 6.545842 7.093175 8.268635 6.555662 5.487093 30 C 7.507946 7.980692 9.375622 7.629172 6.285986 31 C 8.879504 9.308810 10.672500 8.926982 7.694593 32 H 1.090641 2.805696 2.628629 2.154151 2.109413 33 H 2.845975 1.088594 3.443567 4.164075 2.621306 34 H 2.715229 1.085616 2.893409 4.194197 3.008203 35 H 2.151777 4.155419 3.522550 1.086930 2.716080 36 H 2.163931 4.222453 2.682638 1.088727 3.431713 37 H 2.158014 4.687440 3.996387 1.088487 2.727808 38 H 3.216874 2.425015 2.681650 3.752025 3.734433 39 H 3.712552 3.898040 2.124242 3.552329 4.882932 40 H 5.155590 5.039702 3.415712 5.652012 6.463823 41 H 5.584103 5.719308 3.413944 5.321580 6.972910 42 H 4.942926 2.859631 3.754557 6.230479 5.511263 43 H 4.934082 5.325257 7.128369 5.814111 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334673 6.778913 8.536807 6.902023 4.844266 46 H 4.531229 5.255977 6.165871 4.509367 3.695564 47 H 8.270655 8.661518 10.351787 8.615387 6.853899 48 H 7.004953 7.550260 8.521449 6.865197 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614460 6.742096 0.000000 19 C 1.380241 2.780110 7.969028 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406290 4.185168 6.825045 4.135119 4.807212 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881453 7.711498 1.466544 9.225495 9.080078 25 C 4.523827 4.143247 7.337614 5.119451 4.774766 26 C 9.087277 9.062016 2.503305 10.448240 10.429216 27 C 8.077968 7.488728 2.473292 9.367036 8.854522 28 C 10.277126 10.048684 3.768772 11.628323 11.426178 29 C 9.392879 8.650031 3.749521 10.663351 10.002904 30 C 10.419154 9.869244 4.258906 11.731097 11.237896 31 C 11.761228 11.082795 5.685943 13.057167 12.439393 32 H 2.761582 3.824058 4.306195 3.977805 4.789451 33 H 4.117271 4.454049 3.617654 5.440105 5.704797 34 H 2.947997 4.202091 4.637284 4.235030 5.204272 35 H 4.566875 3.786204 4.039156 5.583882 4.947035 36 H 3.394658 2.931279 5.316837 4.169768 3.784819 37 H 4.568025 4.564955 4.303043 5.521106 5.514580 38 H 3.952271 2.851354 4.887851 4.999286 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633344 1.078861 3.402396 41 H 3.828325 2.159555 8.836952 3.390855 1.079583 42 H 3.345646 4.694974 7.053560 4.010627 5.209785 43 H 7.539526 8.249241 2.209788 8.884444 9.510190 44 H 5.392083 4.657561 8.076693 5.859166 5.171176 45 H 9.207927 9.452227 2.733506 10.575144 10.796890 46 H 7.318906 6.535582 2.657480 8.560185 7.886809 47 H 11.204511 11.073745 4.641905 12.566113 12.451270 48 H 9.732011 8.733646 4.614225 10.944474 10.048926 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762306 8.797954 0.000000 24 C 7.878553 2.532867 9.734268 0.000000 25 C 2.085930 7.652778 5.207254 8.105077 0.000000 26 C 8.906060 3.021468 11.032090 1.398742 9.206077 27 C 8.104310 3.763966 9.682210 1.398494 7.991830 28 C 9.983129 4.400944 12.126400 2.417225 10.079459 29 C 9.272538 4.943520 10.907266 2.417658 8.979510 30 C 10.153667 5.204283 12.074598 2.792577 9.980185 31 C 11.406136 6.607973 13.338686 4.219634 11.089544 32 H 4.768569 4.223061 4.824136 5.677384 5.909250 33 H 3.240420 3.776889 6.089426 4.641989 3.879258 34 H 2.643291 4.396707 5.189319 5.919719 4.126105 35 H 6.313286 4.840976 5.711874 4.818394 6.491317 36 H 5.974602 5.788526 4.304082 6.340364 6.423950 37 H 6.864767 4.694043 5.912779 5.331819 7.509856 38 H 3.744699 5.587417 5.047727 5.585447 3.223565 39 H 4.672190 7.181955 3.363874 7.314760 4.223458 40 H 4.584971 8.497376 2.156069 9.953538 5.815327 41 H 5.640014 9.352903 2.136454 9.738869 5.285552 42 H 1.077141 6.814441 4.892898 8.220859 3.142381 43 H 7.503667 1.076251 9.764925 2.938962 8.436313 44 H 3.126614 8.501064 5.733565 8.715792 1.076988 45 H 9.008660 2.724181 11.278832 2.156086 9.527923 46 H 7.515147 4.023429 8.777851 2.138730 7.299123 47 H 10.822130 5.060446 13.114496 3.397066 10.976563 48 H 9.635552 5.881499 11.055400 3.397676 9.127094 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799900 6.114938 8.060053 7.489071 8.365824 33 H 5.695711 4.976422 6.799517 6.207542 7.024737 34 H 6.917446 6.425208 8.151032 7.736665 8.517228 35 H 6.166105 4.571007 7.090872 5.751062 6.917376 36 H 7.647260 6.265197 8.686721 7.492959 8.623377 37 H 6.512464 5.468203 7.586726 6.707520 7.675722 38 H 6.887042 5.273147 7.747538 6.349426 7.517169 39 H 8.693802 6.913992 9.572503 7.983080 9.260637 40 H 11.119432 10.200971 12.348082 11.524652 12.538527 41 H 11.113134 9.380805 12.035426 10.449404 11.737679 42 H 9.182983 8.602443 10.339662 9.826292 10.637016 43 H 2.913328 4.307047 4.246302 5.305725 5.284607 44 H 9.819662 8.462080 10.591186 9.340985 10.375110 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341688 3.322686 0.000000 34 H 9.886167 2.565257 1.773228 0.000000 35 H 8.152862 3.051508 4.234161 4.681989 0.000000 36 H 9.892036 2.505135 4.715655 4.516776 1.771068 37 H 8.973459 2.479931 4.891423 4.823019 1.768440 38 H 8.687959 4.021713 2.538024 3.479886 3.448036 39 H 10.405948 4.269851 4.487347 4.652025 3.446309 40 H 13.891110 4.515134 6.118416 4.702040 6.468381 41 H 12.874669 5.757673 6.553065 6.206238 5.492546 42 H 11.935900 4.685966 3.633572 2.541753 6.704942 43 H 6.618129 5.157117 4.593355 5.157131 5.899033 44 H 11.396441 6.843621 4.766000 5.174037 7.100774 45 H 4.570972 6.836604 5.865871 6.895598 6.650206 46 H 4.586522 5.539878 4.524767 5.958634 3.686592 47 H 2.666467 8.938909 7.668180 8.969824 8.116809 48 H 2.667199 8.010822 6.718677 8.293217 5.949895 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789100 0.000000 39 H 3.046407 4.599153 2.390661 0.000000 40 H 4.994820 6.192385 5.970173 4.938495 0.000000 41 H 4.430766 6.196507 4.715917 2.495082 4.285203 42 H 6.209648 6.989642 4.556364 5.338337 4.225027 43 H 6.830797 5.667512 6.562445 8.233636 9.334846 44 H 7.100692 8.264437 3.741259 4.581393 6.583564 45 H 7.981671 6.759148 7.385376 9.195628 11.159107 46 H 5.409199 4.819081 4.404608 5.906490 9.444243 47 H 9.681139 8.514733 8.760345 10.623427 13.249250 48 H 7.714080 7.088373 6.465624 7.962710 11.861738 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391720 7.460996 0.000000 44 H 5.482564 4.154860 9.288156 0.000000 45 H 11.553783 9.165615 2.252294 10.219020 0.000000 46 H 8.366571 8.073492 4.772860 7.741914 4.281010 47 H 13.082168 11.133672 4.696177 11.496054 2.449883 48 H 10.389560 10.275527 6.323404 9.378992 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896737 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2961017241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2562776594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000728 -0.000003294 -0.000001783 2 9 0.000000395 -0.000003681 -0.000001155 3 9 0.000000515 -0.000000251 -0.000000757 4 8 -0.000000129 0.000001038 0.000000837 5 7 -0.000000419 -0.000001899 0.000002897 6 7 0.000000241 0.000000371 -0.000001523 7 7 -0.000001022 -0.000000468 0.000004112 8 7 -0.000001330 -0.000002625 0.000005090 9 7 -0.000000109 0.000005382 0.000000818 10 6 0.000000363 0.000000128 -0.000000496 11 6 0.000000439 -0.000000741 -0.000001854 12 6 -0.000000414 -0.000001662 0.000001266 13 6 -0.000000098 -0.000000444 0.000000143 14 6 0.000000784 0.000000920 -0.000003492 15 6 0.000000398 -0.000001190 -0.000001983 16 6 -0.000000034 -0.000002129 -0.000000822 17 6 -0.000000172 0.000001313 -0.000000214 18 6 0.000000298 -0.000000724 -0.000001197 19 6 0.000000863 -0.000001941 -0.000000725 20 6 0.000000063 0.000001407 -0.000000212 21 6 -0.000001092 -0.000002911 0.000003910 22 6 0.000000523 -0.000002479 -0.000001769 23 6 -0.000000350 -0.000000391 -0.000000993 24 6 0.000000210 0.000000701 -0.000000657 25 6 -0.000001206 -0.000000465 0.000005450 26 6 0.000000177 0.000000000 -0.000000670 27 6 0.000000120 0.000002638 -0.000000638 28 6 0.000000281 0.000001220 -0.000000253 29 6 -0.000000366 0.000003830 -0.000000108 30 6 -0.000000012 0.000003068 0.000000082 31 6 -0.000000713 0.000004530 0.000000603 32 1 0.000000641 -0.000001918 -0.000002654 33 1 -0.000000393 -0.000001687 0.000001851 34 1 -0.000000048 -0.000003433 0.000000667 35 1 0.000000666 0.000002286 -0.000002751 36 1 0.000000885 0.000001383 -0.000003392 37 1 0.000001108 0.000000756 -0.000004659 38 1 -0.000000632 0.000001461 0.000001977 39 1 -0.000000146 0.000002685 0.000000352 40 1 0.000000339 -0.000003338 -0.000001394 41 1 -0.000000050 0.000002695 -0.000000102 42 1 -0.000000485 -0.000004610 0.000003026 43 1 0.000000499 -0.000003512 -0.000001612 44 1 -0.000001514 0.000000289 0.000006373 45 1 0.000000360 -0.000001431 -0.000001270 46 1 0.000000055 0.000003126 -0.000000335 47 1 0.000000050 0.000000698 -0.000000416 48 1 -0.000000270 0.000005300 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000094 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= -3.91D-11 DEPred=-4.97D-11 R= 7.88D-01 Trust test= 7.88D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.02737741D-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: 0.57266 0.42734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003119 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 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3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D102 0.00985 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 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 0.000031 0.000004 NO Predicted change in Energy=-2.565209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575613 2.602849 2 9 0 -3.555519 -0.939181 1.736270 3 9 0 -6.925960 -0.954085 -1.501467 4 8 0 -0.782202 0.310119 -1.217517 5 7 0 -2.177651 1.986197 0.806218 6 7 0 1.561670 -1.046293 0.238715 7 7 0 -1.968564 2.726218 -0.303410 8 7 0 -3.789712 3.459430 0.799807 9 7 0 8.652795 0.785428 -1.743768 10 6 0 -1.501964 -0.187028 -0.117411 11 6 0 -0.865047 -1.549581 0.272176 12 6 0 -1.371987 0.812381 1.051556 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476929 -0.936286 15 6 0 0.490028 -1.368830 0.889346 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408110 -0.224625 -1.795766 18 6 0 2.653993 -0.937610 1.067528 19 6 0 -5.261122 -0.958802 0.142361 20 6 0 -4.735915 -0.409059 -2.155703 21 6 0 -3.272551 2.426775 1.439559 22 6 0 2.394061 -1.187738 2.387600 23 6 0 -5.639510 -0.773205 -1.175252 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960289 3.596857 -0.258824 26 6 0 5.119911 -0.548012 1.251929 27 6 0 4.023256 -0.240624 -0.870643 28 6 0 6.329638 -0.198305 0.684500 29 6 0 5.228520 0.109801 -1.449147 30 6 0 6.390537 0.133388 -0.673014 31 6 0 7.638627 0.493313 -1.263959 32 1 0 -1.521604 -1.989186 1.023960 33 1 0 -0.327879 1.109790 1.131702 34 1 0 -1.694862 0.379530 1.993338 35 1 0 -0.095320 -2.053767 -1.672937 36 1 0 -1.753110 -2.610059 -1.391953 37 1 0 -0.396288 -3.451838 -0.632650 38 1 0 -1.016347 1.248799 -1.307207 39 1 0 -2.679270 0.054687 -2.541716 40 1 0 -5.972494 -1.239921 0.903192 41 1 0 -5.070493 -0.274807 -3.173315 42 1 0 -3.641607 1.975410 2.345263 43 1 0 3.068412 -1.165642 3.226098 44 1 0 -3.080697 4.355172 -1.014049 45 1 0 5.090465 -0.809726 2.300131 46 1 0 3.118763 -0.260743 -1.459930 47 1 0 7.229067 -0.182816 1.282637 48 1 0 5.277248 0.366228 -2.497527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943244 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664676 3.074769 4.847740 7 N 5.856312 4.484849 6.289337 2.842636 1.350046 8 N 7.009583 4.503286 5.883114 4.799257 2.183849 9 N 9.330413 12.811240 15.677443 9.461608 11.191194 10 C 3.789590 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153047 6.363437 2.801215 4.992787 15 C 1.744155 4.155519 7.802877 2.979315 4.287147 16 C 5.207233 1.352726 3.580032 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245420 9.918444 4.311114 5.653470 19 C 6.516564 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588566 21 C 5.786600 3.390836 5.781631 4.212140 1.339416 22 C 1.711089 5.990285 10.101596 5.032802 5.785774 23 C 7.458877 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617688 11.062502 5.106271 6.648230 25 C 6.974716 4.991026 6.162936 4.057807 2.083522 26 C 4.695920 8.697740 12.363215 6.455191 7.737912 27 C 4.961597 8.044987 10.990555 4.849337 6.798664 28 C 6.066682 9.968523 13.455874 7.379325 8.784124 29 C 6.276375 9.402478 12.201064 6.018518 7.966109 30 C 6.750103 10.289757 13.386487 7.195548 8.890156 31 C 8.173335 11.677429 14.638258 8.422950 10.142665 32 H 2.790242 2.397230 6.054443 3.295108 4.035031 33 H 3.243328 3.870587 7.397826 2.522839 2.072604 34 H 3.182737 2.295023 6.430909 3.338766 2.055169 35 H 4.383058 4.983771 6.920718 2.503432 5.177221 36 H 4.821978 3.978228 5.432552 3.082294 5.112510 37 H 3.909370 4.680382 7.044873 3.826659 5.900493 38 H 5.133787 4.527407 6.309831 0.971590 2.521696 39 H 6.389516 4.478477 4.487105 2.327577 3.897565 40 H 6.933893 2.574146 2.602535 5.817144 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414550 42 H 5.646902 2.978778 5.845191 4.862385 2.124133 43 H 2.443596 6.793183 11.058124 6.062245 6.581116 44 H 7.928754 5.984971 6.573571 4.656923 3.121043 45 H 4.426280 8.665319 12.604264 6.936579 7.929343 46 H 4.887388 7.431152 10.068710 3.949959 6.183540 47 H 6.765480 10.820590 14.446829 8.406794 9.665295 48 H 7.096326 9.881646 12.314774 6.193425 8.313517 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587455 10.892867 12.978290 0.000000 10 C 3.201721 2.956233 4.401333 10.330045 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407248 1.543436 13 C 4.633328 3.283987 4.146960 11.748498 1.526391 14 C 2.979862 5.376045 6.881346 10.007339 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525520 16 C 5.501961 4.074035 4.241495 12.865149 2.558287 17 C 5.432584 3.606508 4.522707 12.103236 2.540017 18 C 1.375469 6.055670 7.805573 6.845280 4.386278 19 C 6.824034 4.961756 4.702983 14.149095 3.846347 20 C 6.767488 4.573750 4.959389 13.448199 3.829148 21 C 6.072390 2.197268 1.320271 12.451564 3.520099 22 C 2.308807 6.449270 7.896601 7.754569 4.738725 23 C 7.343764 5.146058 5.023724 14.388277 4.310674 24 C 2.447193 6.821715 8.732728 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040469 4.057646 26 C 3.733090 7.961541 9.779845 4.820117 6.771604 27 C 2.817655 6.710127 8.804729 4.821593 5.576583 28 C 4.863262 8.853753 10.760741 3.501610 7.872558 29 C 4.198954 7.743149 9.879590 3.502704 6.867389 30 C 5.053795 8.759791 10.810607 2.586403 7.918518 31 C 6.446535 9.909926 11.985988 1.159346 9.237307 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002751 2.713712 4.197052 9.435361 2.149533 34 H 3.964426 3.294982 3.911355 11.009301 2.193960 35 H 2.723056 5.313464 7.082254 9.197585 2.807672 36 H 4.011511 5.450432 6.766850 10.951528 2.749294 37 H 3.221727 6.383481 7.831531 10.053602 3.485251 38 H 3.781996 2.024128 4.125282 9.690077 1.926924 39 H 5.189271 3.556993 4.898074 11.383602 2.705870 40 H 7.565887 5.763472 5.182579 15.000250 4.704875 41 H 7.498182 5.183095 5.600948 13.838220 4.699006 42 H 6.375133 3.221530 2.147717 13.011092 3.913946 43 H 3.347980 7.278401 8.620443 7.726032 5.746744 44 H 7.231654 2.096506 2.143625 12.286187 4.891619 45 H 4.093628 8.313315 9.966655 5.620305 7.049282 46 H 2.434547 6.011686 8.165361 5.639197 4.812370 47 H 5.827070 9.776218 11.615187 3.481900 8.842570 48 H 4.825739 7.930037 10.131637 3.483991 7.206162 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481989 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389903 5.858008 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431081 5.994752 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528275 6.988323 5.287377 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635929 8.274187 6.575659 4.716039 27 C 5.187958 5.823428 7.003799 5.292694 4.105375 28 C 7.332083 7.776326 9.373387 7.633559 5.959289 29 C 6.545843 7.093224 8.268656 6.555639 5.487094 30 C 7.507947 7.980724 9.375636 7.629158 6.285987 31 C 8.879505 9.308845 10.672515 8.926967 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893406 4.194195 3.008206 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712556 3.898037 2.124242 3.552336 4.882934 40 H 5.155588 5.039704 3.415712 5.652006 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942928 2.859630 3.754561 6.230481 5.511265 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009792 45 H 6.334675 6.778898 8.536801 6.902033 4.844268 46 H 4.531229 5.256044 6.165899 4.509332 3.695565 47 H 8.270656 8.661521 10.351788 8.615389 6.853900 48 H 7.004953 7.550323 8.521476 6.865167 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185167 6.825058 4.135126 4.807213 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711505 1.466544 9.225500 9.080084 25 C 4.523831 4.143243 7.337627 5.119454 4.774762 26 C 9.087278 9.062018 2.503305 10.448241 10.429217 27 C 8.077985 7.488745 2.473293 9.367050 8.854537 28 C 10.277130 10.048689 3.768772 11.628327 11.426182 29 C 9.392898 8.650050 3.749521 10.663367 10.002920 30 C 10.419166 9.869257 4.258906 11.731107 11.237907 31 C 11.761242 11.082810 5.685943 13.057179 12.439405 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117272 4.454049 3.617669 5.440106 5.704797 34 H 2.947995 4.202087 4.637297 4.235028 5.204269 35 H 4.566877 3.786215 4.039144 5.583884 4.947045 36 H 3.394653 2.931277 5.316832 4.169763 3.784818 37 H 4.568015 4.564955 4.303041 5.521094 5.514577 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694976 7.053571 4.010636 5.209788 43 H 7.539526 8.249241 2.209788 8.884444 9.510190 44 H 5.392085 4.657555 8.076706 5.859168 5.171171 45 H 9.207921 9.452222 2.733507 10.575138 10.796886 46 H 7.318930 6.535608 2.657481 8.560204 7.886829 47 H 11.204512 11.073746 4.641905 12.566113 12.451271 48 H 9.732036 8.733672 4.614226 10.944495 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878579 2.532867 9.734274 0.000000 25 C 2.085930 7.652776 5.207254 8.105106 0.000000 26 C 8.906064 3.021466 11.032092 1.398743 9.206082 27 C 8.104371 3.763967 9.682224 1.398494 7.991901 28 C 9.983145 4.400942 12.126404 2.417226 10.079477 29 C 9.272604 4.943520 10.907281 2.417659 8.979589 30 C 10.153711 5.204282 12.074608 2.792577 9.980236 31 C 11.406186 6.607972 13.338698 4.219633 11.089604 32 H 4.768569 4.223063 4.824136 5.677384 5.909249 33 H 3.240419 3.776887 6.089427 4.642016 3.879259 34 H 2.643291 4.396710 5.189316 5.919739 4.126104 35 H 6.313294 4.840969 5.711879 4.818379 6.491326 36 H 5.974601 5.788528 4.304079 6.340354 6.423945 37 H 6.864767 4.694050 5.912771 5.331811 7.509857 38 H 3.744704 5.587414 5.047727 5.585463 3.223569 39 H 4.672187 7.181955 3.363874 7.314767 4.223451 40 H 4.584980 8.497378 2.156068 9.953544 5.815332 41 H 5.640013 9.352902 2.136454 9.738873 5.285546 42 H 1.077141 6.814439 4.892905 8.220881 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436309 44 H 3.126614 8.501061 5.733563 8.715821 1.076988 45 H 9.008638 2.724177 11.278829 2.156086 9.527899 46 H 7.515230 4.023431 8.777870 2.138731 7.299220 47 H 10.822133 5.060444 13.114497 3.397066 10.976566 48 H 9.635640 5.881500 11.055421 3.397676 9.127200 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695716 4.976482 6.799532 6.207603 7.024776 34 H 6.917452 6.425250 8.151045 7.736709 8.517258 35 H 6.166099 4.570977 7.090863 5.751033 6.917357 36 H 7.647259 6.265173 8.686716 7.492935 8.623362 37 H 6.512472 5.468172 7.586728 6.707489 7.675706 38 H 6.887043 5.273192 7.747548 6.349474 7.517198 39 H 8.693803 6.914011 9.572508 7.983100 9.260650 40 H 11.119433 10.200985 12.348086 11.524667 12.538538 41 H 11.113134 9.380817 12.035430 10.449418 11.737688 42 H 9.182985 8.602498 10.339675 9.826352 10.637055 43 H 2.913324 4.307049 4.246299 5.305727 5.284606 44 H 9.819666 8.462154 10.591205 9.341069 10.375165 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341730 3.322685 0.000000 34 H 9.886200 2.565254 1.773228 0.000000 35 H 8.152842 3.051509 4.234167 4.681991 0.000000 36 H 9.892019 2.505138 4.715655 4.516773 1.771068 37 H 8.973441 2.479928 4.891428 4.823016 1.768440 38 H 8.687992 4.021712 2.538029 3.479887 3.448041 39 H 10.405963 4.269854 4.487347 4.652021 3.446325 40 H 13.891122 4.515130 6.118417 4.702040 6.468381 41 H 12.874680 5.757675 6.553065 6.206235 5.492556 42 H 11.935945 4.685966 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593351 5.157134 5.899026 44 H 11.396505 6.843619 4.766001 5.174036 7.100782 45 H 4.570971 6.836607 5.865852 6.895586 6.650209 46 H 4.586521 5.539876 4.524849 5.958690 3.686549 47 H 2.666466 8.938910 7.668184 8.969829 8.116805 48 H 2.667199 8.010820 6.718753 8.293272 5.949859 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046408 4.599159 2.390655 0.000000 40 H 4.994814 6.192371 5.970175 4.938494 0.000000 41 H 4.430765 6.196507 4.715913 2.495081 4.285203 42 H 6.209648 6.989640 4.556368 5.338336 4.225039 43 H 6.830799 5.667519 6.562441 8.233634 9.334848 44 H 7.100686 8.264437 3.741262 4.581384 6.583568 45 H 7.981680 6.759173 7.385361 9.195623 11.159102 46 H 5.409165 4.819032 4.404676 5.906518 9.444262 47 H 9.681139 8.514744 8.760346 10.623428 13.249251 48 H 7.714047 7.088329 6.465689 7.962738 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391720 7.460994 0.000000 44 H 5.482556 4.154861 9.288152 0.000000 45 H 11.553779 9.165593 2.252285 10.218995 0.000000 46 H 8.366588 8.073566 4.772864 7.742014 4.281010 47 H 13.082169 11.133672 4.696172 11.496057 2.449883 48 H 10.389580 10.275605 6.323406 9.379106 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950961984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552721433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2957 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000617 -0.000003414 -0.000002052 2 9 0.000000360 -0.000003675 -0.000001008 3 9 0.000000275 -0.000000284 -0.000000888 4 8 -0.000000171 0.000001377 0.000000622 5 7 -0.000000594 -0.000001995 0.000003089 6 7 0.000000338 0.000000242 -0.000001369 7 7 -0.000000951 -0.000000262 0.000003984 8 7 -0.000001021 -0.000002445 0.000005052 9 7 -0.000000295 0.000005474 0.000000840 10 6 0.000000048 -0.000000350 -0.000000095 11 6 0.000000496 -0.000000664 -0.000001958 12 6 -0.000000257 -0.000001927 0.000001317 13 6 0.000000096 -0.000000340 -0.000000222 14 6 0.000000784 0.000001025 -0.000003307 15 6 0.000000498 -0.000001094 -0.000001855 16 6 0.000000158 -0.000002005 -0.000000778 17 6 -0.000000063 0.000001331 -0.000000074 18 6 0.000000303 -0.000000622 -0.000001278 19 6 0.000000342 -0.000002001 -0.000000999 20 6 -0.000000024 0.000001371 -0.000000209 21 6 -0.000000955 -0.000003049 0.000003643 22 6 0.000000498 -0.000002505 -0.000001664 23 6 0.000000169 -0.000000313 -0.000000693 24 6 0.000000145 0.000000675 -0.000000820 25 6 -0.000001524 -0.000000586 0.000005439 26 6 0.000000273 0.000000008 -0.000000842 27 6 0.000000047 0.000002641 -0.000000424 28 6 0.000000114 0.000001261 -0.000000576 29 6 -0.000000008 0.000003859 0.000000163 30 6 0.000000005 0.000003173 0.000000033 31 6 -0.000000614 0.000004311 0.000000671 32 1 0.000000694 -0.000001961 -0.000002590 33 1 -0.000000352 -0.000001697 0.000001729 34 1 -0.000000087 -0.000003402 0.000000749 35 1 0.000000618 0.000002315 -0.000002743 36 1 0.000000812 0.000001347 -0.000003438 37 1 0.000001132 0.000000748 -0.000004681 38 1 -0.000000540 0.000001510 0.000001935 39 1 -0.000000141 0.000002639 0.000000323 40 1 0.000000435 -0.000003326 -0.000001353 41 1 -0.000000068 0.000002691 -0.000000033 42 1 -0.000000607 -0.000004579 0.000003081 43 1 0.000000502 -0.000003466 -0.000001617 44 1 -0.000001548 0.000000310 0.000006402 45 1 0.000000335 -0.000001489 -0.000001193 46 1 -0.000000017 0.000003134 -0.000000345 47 1 0.000000040 0.000000676 -0.000000426 48 1 -0.000000294 0.000005334 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006402 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000037 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= 3.27D-11 DEPred=-2.57D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.97926293D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003417 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00000 -0.00000 -1.01362 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0.00001 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.069001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575641 2.602851 2 9 0 -3.555518 -0.939157 1.736279 3 9 0 -6.925965 -0.954073 -1.501452 4 8 0 -0.782200 0.310096 -1.217527 5 7 0 -2.177631 1.986197 0.806198 6 7 0 1.561665 -1.046300 0.238720 7 7 0 -1.968541 2.726209 -0.303435 8 7 0 -3.789683 3.459440 0.799778 9 7 0 8.652771 0.785486 -1.743759 10 6 0 -1.501961 -0.187039 -0.117414 11 6 0 -0.865051 -1.549593 0.272182 12 6 0 -1.371974 0.812378 1.051544 13 6 0 -2.968243 -0.396575 -0.486170 14 6 0 -0.773340 -2.476950 -0.936274 15 6 0 0.490025 -1.368844 0.889351 16 6 0 -3.929120 -0.765126 0.447869 17 6 0 -3.408110 -0.224642 -1.795766 18 6 0 2.653989 -0.937622 1.067533 19 6 0 -5.261124 -0.958783 0.142374 20 6 0 -4.735918 -0.409070 -2.155697 21 6 0 -3.272527 2.426787 1.439537 22 6 0 2.394060 -1.187761 2.387603 23 6 0 -5.639513 -0.773198 -1.175240 24 6 0 3.949898 -0.572973 0.485810 25 6 0 -2.960261 3.596854 -0.258855 26 6 0 5.119913 -0.548058 1.251921 27 6 0 4.023235 -0.240567 -0.870624 28 6 0 6.329636 -0.198336 0.684493 29 6 0 5.228496 0.109873 -1.449127 30 6 0 6.390522 0.133416 -0.673007 31 6 0 7.638608 0.493357 -1.263950 32 1 0 -1.521610 -1.989189 1.023969 33 1 0 -0.327864 1.109780 1.131683 34 1 0 -1.694848 0.379537 1.993331 35 1 0 -0.095330 -2.053795 -1.672929 36 1 0 -1.753121 -2.610081 -1.391938 37 1 0 -0.396299 -3.451858 -0.632631 38 1 0 -1.016338 1.248776 -1.307223 39 1 0 -2.679270 0.054656 -2.541721 40 1 0 -5.972496 -1.239888 0.903210 41 1 0 -5.070497 -0.274828 -3.173311 42 1 0 -3.641585 1.975430 2.345245 43 1 0 3.068412 -1.165666 3.226100 44 1 0 -3.080666 4.355164 -1.014085 45 1 0 5.090477 -0.809820 2.300112 46 1 0 3.118735 -0.260653 -1.459901 47 1 0 7.229072 -0.182883 1.282620 48 1 0 5.277214 0.366346 -2.497496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524696 4.239917 6.278900 0.000000 5 N 4.943260 3.364717 6.042939 2.975233 0.000000 6 N 2.557740 5.332891 8.664674 3.074763 4.847722 7 N 5.856329 4.484846 6.289339 2.842635 1.350046 8 N 7.009599 4.503279 5.883113 4.799254 2.183849 9 N 9.330412 12.811221 15.677430 9.461586 11.191140 10 C 3.789598 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123272 6.343114 2.384227 3.809180 12 C 3.546244 2.881770 6.362779 2.397667 1.444690 13 C 4.969330 2.361899 4.123732 2.411027 2.823630 14 C 3.953785 4.153055 6.363441 2.801215 4.992787 15 C 1.744154 4.155519 7.802877 2.979317 4.287144 16 C 5.207237 1.352726 3.580032 3.719241 3.281142 17 C 6.196133 3.606606 3.604718 2.741480 3.629340 18 C 2.534165 6.245415 9.918442 4.311113 5.653456 19 C 6.516566 2.334526 2.339633 4.849758 4.315264 20 C 7.348910 4.101441 2.349760 4.126651 4.588569 21 C 5.786615 3.390828 5.781629 4.212137 1.339416 22 C 1.711089 5.990284 10.101595 5.032809 5.785776 23 C 7.458878 3.584344 1.339436 4.976826 4.850256 24 C 3.972556 7.617679 11.062498 5.106263 6.648204 25 C 6.974733 4.991021 6.162937 4.057805 2.083522 26 C 4.695922 8.697739 12.363215 6.455195 7.737911 27 C 4.961595 8.044966 10.990542 4.849307 6.798599 28 C 6.066683 9.968518 13.455871 7.379322 8.784110 29 C 6.276373 9.402456 12.201051 6.018487 7.966040 30 C 6.750102 10.289742 13.386478 7.195530 8.890112 31 C 8.173334 11.677412 14.638247 8.422930 10.142615 32 H 2.790239 2.397235 6.054442 3.295109 4.035032 33 H 3.243347 3.870585 7.397826 2.522837 2.072604 34 H 3.182749 2.295021 6.430911 3.338766 2.055169 35 H 4.383054 4.983775 6.920720 2.503429 5.177218 36 H 4.821971 3.978237 5.432557 3.082294 5.112512 37 H 3.909356 4.680392 7.044879 3.826658 5.900493 38 H 5.133800 4.527404 6.309831 0.971590 2.521694 39 H 6.389520 4.478477 4.487105 2.327576 3.897570 40 H 6.933894 2.574146 2.602535 5.817143 4.981771 41 H 8.296695 5.180788 2.588291 4.749391 5.414554 42 H 5.646916 2.978769 5.845188 4.862383 2.124133 43 H 2.443597 6.793182 11.058123 6.062253 6.581119 44 H 7.928771 5.984966 6.573572 4.656921 3.121043 45 H 4.426282 8.665326 12.604268 6.936594 7.929369 46 H 4.887385 7.431123 10.068692 3.949911 6.183449 47 H 6.765481 10.820589 14.446829 8.406798 9.665296 48 H 7.096324 9.881617 12.314755 6.193382 8.313425 6 7 8 9 10 6 N 0.000000 7 N 5.195009 0.000000 8 N 7.018077 2.251947 0.000000 9 N 7.587453 10.892805 12.978223 0.000000 10 C 3.201713 2.956234 4.401332 10.330024 0.000000 11 C 2.478584 4.453258 5.824280 10.005277 1.553703 12 C 3.566736 2.419630 3.593833 10.407208 1.543436 13 C 4.633323 3.283988 4.146960 11.748480 1.526391 14 C 2.979869 5.376044 6.881346 10.007352 2.538722 15 C 1.294515 4.923083 6.452616 8.843350 2.525519 16 C 5.501957 4.074034 4.241491 12.865132 2.558287 17 C 5.432580 3.606513 4.522710 12.103220 2.540016 18 C 1.375468 6.055658 7.805559 6.845280 4.386274 19 C 6.824031 4.961756 4.702979 14.149080 3.846347 20 C 6.767485 4.573754 4.959392 13.448184 3.829147 21 C 6.072373 2.197268 1.320271 12.451506 3.520098 22 C 2.308807 6.449274 7.896603 7.754569 4.738727 23 C 7.343762 5.146060 5.023723 14.388262 4.310674 24 C 2.447192 6.821688 8.732700 5.378978 5.498690 25 C 6.500329 1.320424 1.351861 12.040401 4.057646 26 C 3.733088 7.961541 9.779845 4.820117 6.771604 27 C 2.817654 6.710055 8.804657 4.821593 5.576557 28 C 4.863260 8.853740 10.760726 3.501610 7.872553 29 C 4.198953 7.743072 9.879510 3.502703 6.867362 30 C 5.053794 8.759743 10.810555 2.586403 7.918501 31 C 6.446534 9.909870 11.985928 1.159346 9.237288 32 H 3.318470 4.919017 5.906096 10.903081 2.133281 33 H 3.002730 2.713711 4.197053 9.435314 2.149533 34 H 3.964411 3.294983 3.911355 11.009263 2.193960 35 H 2.723065 5.313461 7.082251 9.197598 2.807670 36 H 4.011517 5.450435 6.766852 10.951541 2.749295 37 H 3.221737 6.383481 7.831531 10.053625 3.485251 38 H 3.781986 2.024126 4.125279 9.690040 1.926925 39 H 5.189267 3.557001 4.898079 11.383585 2.705870 40 H 7.565885 5.763470 5.182573 15.000235 4.704875 41 H 7.498179 5.183101 5.600953 13.838207 4.699006 42 H 6.375117 3.221530 2.147717 13.011039 3.913944 43 H 3.347980 7.278407 8.620447 7.726032 5.746747 44 H 7.231637 2.096506 2.143625 12.286113 4.891619 45 H 4.093625 8.313344 9.966686 5.620306 7.049293 46 H 2.434548 6.011584 8.165261 5.639197 4.812330 47 H 5.827068 9.776220 11.615189 3.481900 8.842571 48 H 4.825738 7.929932 10.131528 3.483990 7.206125 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057475 0.000000 15 C 1.499933 2.872469 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389799 3.847745 4.481989 17 C 3.535400 3.650813 1.392152 3.571223 4.869755 18 C 3.659336 4.389890 5.858005 4.258093 2.213695 19 C 4.437495 4.369106 2.443041 4.858860 5.813935 20 C 4.709458 4.805668 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431079 5.994751 5.372738 22 C 3.902273 4.468626 6.135050 4.768918 2.429588 23 C 5.049089 5.067988 2.784303 5.161348 6.495272 24 C 4.917638 5.528253 6.988315 5.287384 3.573091 25 C 5.581919 3.463107 3.999901 6.490964 6.154755 26 C 6.146768 6.635927 8.274187 6.575656 4.716038 27 C 5.187957 5.823376 7.003779 5.292717 4.105374 28 C 7.332082 7.776315 9.373383 7.633559 5.959288 29 C 6.545842 7.093171 8.268634 6.555661 5.487093 30 C 7.507945 7.980690 9.375622 7.629170 6.285985 31 C 8.879503 9.308807 10.672499 8.926980 7.694592 32 H 1.090641 2.805696 2.628628 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164076 2.621306 34 H 2.715228 1.085616 2.893408 4.194196 3.008202 35 H 2.151777 4.155420 3.522556 1.086930 2.716077 36 H 2.163931 4.222452 2.682638 1.088727 3.431713 37 H 2.158014 4.687440 3.996386 1.088487 2.727810 38 H 3.216873 2.425016 2.681649 3.752024 3.734435 39 H 3.712553 3.898040 2.124242 3.552331 4.882933 40 H 5.155590 5.039703 3.415712 5.652013 6.463822 41 H 5.584104 5.719308 3.413944 5.321582 6.972911 42 H 4.942926 2.859631 3.754558 6.230480 5.511261 43 H 4.934082 5.325259 7.128369 5.814110 3.485650 44 H 6.436582 4.442723 4.782296 7.211629 7.009791 45 H 6.334673 6.778918 8.536809 6.902018 4.844266 46 H 4.531229 5.255970 6.165869 4.509369 3.695564 47 H 8.270654 8.661521 10.351789 8.615383 6.853899 48 H 7.004953 7.550254 8.521447 6.865198 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614459 6.742097 0.000000 19 C 1.380241 2.780110 7.969027 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406292 4.185169 6.825044 4.135122 4.807214 22 C 6.627503 7.217572 1.368473 7.980935 8.490260 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881453 7.711499 1.466544 9.225494 9.080079 25 C 4.523828 4.143247 7.337615 5.119452 4.774766 26 C 9.087278 9.062018 2.503305 10.448240 10.429217 27 C 8.077966 7.488727 2.473292 9.367034 8.854522 28 C 10.277126 10.048686 3.768772 11.628323 11.426179 29 C 9.392877 8.650030 3.749521 10.663350 10.002903 30 C 10.419153 9.869245 4.258906 11.731096 11.237897 31 C 11.761226 11.082795 5.685943 13.057165 12.439392 32 H 2.761580 3.824057 4.306196 3.977803 4.789449 33 H 4.117271 4.454050 3.617654 5.440105 5.704798 34 H 2.947996 4.202090 4.637284 4.235029 5.204272 35 H 4.566880 3.786212 4.039150 5.583888 4.947043 36 H 3.394660 2.931277 5.316835 4.169771 3.784819 37 H 4.568022 4.564954 4.303046 5.521103 5.514578 38 H 3.952271 2.851352 4.887853 4.999286 4.159764 39 H 3.342426 1.079659 6.515749 3.859715 2.143328 40 H 2.146653 3.858921 8.633344 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345649 4.694976 7.053558 4.010630 5.209788 43 H 7.539526 8.249243 2.209788 8.884444 9.510191 44 H 5.392083 4.657560 8.076694 5.859166 5.171176 45 H 9.207928 9.452229 2.733506 10.575144 10.796892 46 H 7.318903 6.535581 2.657480 8.560182 7.886808 47 H 11.204511 11.073747 4.641905 12.566113 12.451272 48 H 9.732009 8.733645 4.614225 10.944472 10.048926 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762308 8.797954 0.000000 24 C 7.878552 2.532867 9.734269 0.000000 25 C 2.085930 7.652780 5.207255 8.105078 0.000000 26 C 8.906062 3.021468 11.032091 1.398743 9.206082 27 C 8.104306 3.763966 9.682210 1.398494 7.991826 28 C 9.983131 4.400944 12.126401 2.417225 10.079463 29 C 9.272533 4.943519 10.907265 2.417658 8.979506 30 C 10.153665 5.204282 12.074598 2.792577 9.980184 31 C 11.406133 6.607972 13.338686 4.219633 11.089542 32 H 4.768569 4.223062 4.824135 5.677384 5.909250 33 H 3.240420 3.776890 6.089427 4.641989 3.879259 34 H 2.643291 4.396708 5.189318 5.919718 4.126105 35 H 6.313290 4.840970 5.711881 4.818388 6.491322 36 H 5.974603 5.788526 4.304084 6.340361 6.423948 37 H 6.864767 4.694044 5.912777 5.331822 7.509857 38 H 3.744701 5.587420 5.047726 5.585449 3.223567 39 H 4.672191 7.181957 3.363874 7.314761 4.223458 40 H 4.584974 8.497376 2.156069 9.953538 5.815327 41 H 5.640016 9.352904 2.136454 9.738870 5.285553 42 H 1.077141 6.814439 4.892902 8.220856 3.142381 43 H 7.503668 1.076251 9.764926 2.938961 8.436315 44 H 3.126614 8.501066 5.733565 8.715793 1.076988 45 H 9.008665 2.724181 11.278834 2.156086 9.527931 46 H 7.515139 4.023428 8.777850 2.138730 7.299114 47 H 10.822134 5.060446 13.114497 3.397066 10.976569 48 H 9.635545 5.881498 11.055399 3.397676 9.127086 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447446 1.427057 32 H 6.799901 6.114939 8.060054 7.489072 8.365824 33 H 5.695713 4.976418 6.799519 6.207538 7.024735 34 H 6.917448 6.425204 8.151033 7.736661 8.517226 35 H 6.166097 4.571003 7.090864 5.751058 6.917370 36 H 7.647256 6.265194 8.686716 7.492956 8.623373 37 H 6.512464 5.468210 7.586727 6.707526 7.675725 38 H 6.887046 5.273145 7.747542 6.349424 7.517169 39 H 8.693804 6.913993 9.572505 7.983080 9.260638 40 H 11.119432 10.200969 12.348082 11.524650 12.538526 41 H 11.113135 9.380805 12.035428 10.449404 11.737680 42 H 9.182984 8.602438 10.339662 9.826286 10.637013 43 H 2.913328 4.307046 4.246302 5.305725 5.284607 44 H 9.819667 8.462076 10.591191 9.340981 10.375109 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341686 3.322686 0.000000 34 H 9.886164 2.565257 1.773228 0.000000 35 H 8.152855 3.051508 4.234162 4.681989 0.000000 36 H 9.892032 2.505137 4.715654 4.516776 1.771068 37 H 8.973462 2.479929 4.891424 4.823017 1.768440 38 H 8.687959 4.021713 2.538027 3.479886 3.448039 39 H 10.405949 4.269850 4.487348 4.652024 3.446318 40 H 13.891108 4.515132 6.118416 4.702040 6.468386 41 H 12.874669 5.757672 6.553066 6.206237 5.492554 42 H 11.935896 4.685966 3.633570 2.541752 6.704946 43 H 6.618127 5.157119 4.593357 5.157133 5.899027 44 H 11.396439 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836604 5.865877 6.895602 6.650197 46 H 4.586522 5.539879 4.524759 5.958627 3.686591 47 H 2.666466 8.938909 7.668184 8.969826 8.116801 48 H 2.667199 8.010822 6.718671 8.293211 5.949893 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789100 0.000000 39 H 3.046404 4.599154 2.390659 0.000000 40 H 4.994823 6.192381 5.970173 4.938495 0.000000 41 H 4.430764 6.196506 4.715915 2.495081 4.285203 42 H 6.209650 6.989641 4.556366 5.338339 4.225031 43 H 6.830797 5.667513 6.562448 8.233637 9.334846 44 H 7.100689 8.264437 3.741260 4.581392 6.583564 45 H 7.981667 6.759146 7.385382 9.195631 11.159107 46 H 5.409197 4.819091 4.404602 5.906489 9.444241 47 H 9.681134 8.514733 8.760350 10.623429 13.249250 48 H 7.714077 7.088382 6.465619 7.962710 11.861736 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391721 7.460995 0.000000 44 H 5.482564 4.154860 9.288159 0.000000 45 H 11.553785 9.165619 2.252294 10.219028 0.000000 46 H 8.366570 8.073484 4.772860 7.741905 4.281010 47 H 13.082170 11.133673 4.696177 11.496061 2.449883 48 H 10.389560 10.275518 6.323403 9.378984 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896737 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2960519716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2562279094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3321 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000712 -0.000003334 -0.000001943 2 9 0.000000366 -0.000003661 -0.000001168 3 9 0.000000356 -0.000000275 -0.000000840 4 8 -0.000000170 0.000001261 0.000000717 5 7 -0.000000780 -0.000001754 0.000002994 6 7 0.000000272 0.000000263 -0.000001521 7 7 -0.000000935 -0.000000399 0.000004072 8 7 -0.000001398 -0.000002626 0.000005348 9 7 -0.000000307 0.000005375 0.000000880 10 6 0.000000215 -0.000000074 -0.000000292 11 6 0.000000442 -0.000000728 -0.000001961 12 6 -0.000000336 -0.000001804 0.000001349 13 6 -0.000000071 -0.000000434 -0.000000038 14 6 0.000000792 0.000000986 -0.000003410 15 6 0.000000426 -0.000001120 -0.000001858 16 6 0.000000165 -0.000002067 -0.000000754 17 6 -0.000000068 0.000001338 -0.000000112 18 6 0.000000312 -0.000000635 -0.000001217 19 6 0.000000639 -0.000001991 -0.000000798 20 6 0.000000090 0.000001419 -0.000000271 21 6 -0.000000835 -0.000003137 0.000003829 22 6 0.000000451 -0.000002530 -0.000001625 23 6 -0.000000162 -0.000000362 -0.000000846 24 6 0.000000259 0.000000710 -0.000000759 25 6 -0.000001072 -0.000000591 0.000005242 26 6 0.000000150 -0.000000003 -0.000000697 27 6 0.000000064 0.000002621 -0.000000537 28 6 0.000000135 0.000001200 -0.000000182 29 6 -0.000000360 0.000003810 -0.000000071 30 6 -0.000000133 0.000003109 0.000000020 31 6 -0.000000231 0.000004554 0.000000441 32 1 0.000000670 -0.000001939 -0.000002611 33 1 -0.000000406 -0.000001700 0.000001779 34 1 -0.000000056 -0.000003403 0.000000681 35 1 0.000000625 0.000002295 -0.000002731 36 1 0.000000850 0.000001365 -0.000003416 37 1 0.000001119 0.000000753 -0.000004670 38 1 -0.000000563 0.000001440 0.000001960 39 1 -0.000000164 0.000002660 0.000000353 40 1 0.000000377 -0.000003345 -0.000001368 41 1 -0.000000071 0.000002698 -0.000000071 42 1 -0.000000537 -0.000004536 0.000002970 43 1 0.000000503 -0.000003492 -0.000001626 44 1 -0.000001572 0.000000386 0.000006324 45 1 0.000000353 -0.000001428 -0.000001261 46 1 0.000000033 0.000003112 -0.000000338 47 1 0.000000110 0.000000711 -0.000000395 48 1 -0.000000257 0.000005300 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000068 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= -3.05D-11 DEPred=-1.07D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.00188426D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006236 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.518881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575586 2.602848 2 9 0 -3.555520 -0.939202 1.736263 3 9 0 -6.925956 -0.954099 -1.501480 4 8 0 -0.782205 0.310140 -1.217510 5 7 0 -2.177670 1.986197 0.806234 6 7 0 1.561675 -1.046284 0.238711 7 7 0 -1.968587 2.726226 -0.303389 8 7 0 -3.789740 3.459420 0.799831 9 7 0 8.652815 0.785374 -1.743775 10 6 0 -1.501966 -0.187016 -0.117409 11 6 0 -0.865043 -1.549569 0.272171 12 6 0 -1.372000 0.812385 1.051566 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773320 -2.476910 -0.936296 15 6 0 0.490031 -1.368815 0.889343 16 6 0 -3.929120 -0.765151 0.447854 17 6 0 -3.408111 -0.224611 -1.795767 18 6 0 2.653997 -0.937598 1.067525 19 6 0 -5.261120 -0.958820 0.142351 20 6 0 -4.735914 -0.409050 -2.155707 21 6 0 -3.272573 2.426765 1.439578 22 6 0 2.394062 -1.187716 2.387598 23 6 0 -5.639507 -0.773213 -1.175261 24 6 0 3.949912 -0.572971 0.485801 25 6 0 -2.960317 3.596860 -0.258798 26 6 0 5.119910 -0.547978 1.251935 27 6 0 4.023273 -0.240668 -0.870658 28 6 0 6.329641 -0.198285 0.684504 29 6 0 5.228540 0.109743 -1.449163 30 6 0 6.390550 0.133362 -0.673021 31 6 0 7.638644 0.493273 -1.263966 32 1 0 -1.521599 -1.989181 1.023952 33 1 0 -0.327894 1.109801 1.131719 34 1 0 -1.694874 0.379525 1.993343 35 1 0 -0.095305 -2.053745 -1.672940 36 1 0 -1.753097 -2.610036 -1.391970 37 1 0 -0.396281 -3.451821 -0.632662 38 1 0 -1.016356 1.248818 -1.307197 39 1 0 -2.679271 0.054714 -2.541713 40 1 0 -5.972491 -1.239952 0.903177 41 1 0 -5.070490 -0.274792 -3.173319 42 1 0 -3.641625 1.975392 2.345279 43 1 0 3.068413 -1.165620 3.226096 44 1 0 -3.080729 4.355178 -1.014019 45 1 0 5.090457 -0.809654 2.300146 46 1 0 3.118786 -0.260812 -1.459952 47 1 0 7.229064 -0.182770 1.282650 48 1 0 5.277277 0.366134 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524676 4.239918 6.278903 0.000000 5 N 4.943231 3.364727 6.042938 2.975237 0.000000 6 N 2.557741 5.332899 8.664677 3.074774 4.847755 7 N 5.856299 4.484853 6.289334 2.842639 1.350045 8 N 7.009569 4.503293 5.883115 4.799261 2.183849 9 N 9.330412 12.811256 15.677454 9.461628 11.191244 10 C 3.789584 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546217 2.881776 6.362778 2.397668 1.444689 13 C 4.969321 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153041 6.363435 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979313 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196128 3.606606 3.604718 2.741482 3.629334 18 C 2.534165 6.245424 9.918445 4.311116 5.653483 19 C 6.516562 2.334526 2.339633 4.849759 4.315267 20 C 7.348907 4.101441 2.349761 4.126653 4.588564 21 C 5.786587 3.390843 5.781633 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032798 5.785774 23 C 7.458876 3.584345 1.339436 4.976829 4.850256 24 C 3.972557 7.617696 11.062506 5.106279 6.648255 25 C 6.974702 4.991031 6.162936 4.057811 2.083522 26 C 4.695919 8.697743 12.363216 6.455191 7.737918 27 C 4.961598 8.045004 10.990565 4.849362 6.798720 28 C 6.066681 9.968529 13.455877 7.379329 8.784141 29 C 6.276376 9.402496 12.201076 6.018544 7.966169 30 C 6.750103 10.289769 13.386495 7.195563 8.890197 31 C 8.173334 11.677443 14.638267 8.422968 10.142711 32 H 2.790246 2.397223 6.054442 3.295107 4.035030 33 H 3.243312 3.870589 7.397827 2.522842 2.072603 34 H 3.182726 2.295024 6.430906 3.338766 2.055168 35 H 4.383058 4.983769 6.920723 2.503437 5.177227 36 H 4.821985 3.978222 5.432548 3.082288 5.112507 37 H 3.909383 4.680369 7.044864 3.826661 5.900493 38 H 5.133778 4.527409 6.309831 0.971590 2.521700 39 H 6.389514 4.478477 4.487106 2.327578 3.897561 40 H 6.933892 2.574147 2.602533 5.817145 4.981777 41 H 8.296692 5.180789 2.588293 4.749392 5.414547 42 H 5.646888 2.978787 5.845195 4.862388 2.124133 43 H 2.443595 6.793185 11.058125 6.062240 6.581115 44 H 7.928741 5.984976 6.573569 4.656926 3.121042 45 H 4.426278 8.665314 12.604261 6.936570 7.929327 46 H 4.887391 7.431175 10.068724 3.949999 6.183615 47 H 6.765478 10.820592 14.446830 8.406794 9.665301 48 H 7.096328 9.881669 12.314790 6.193461 8.313594 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018110 2.251947 0.000000 9 N 7.587456 10.892924 12.978352 0.000000 10 C 3.201727 2.956232 4.401334 10.330063 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566768 2.419629 3.593833 10.407284 1.543437 13 C 4.633332 3.283985 4.146961 11.748514 1.526392 14 C 2.979854 5.376045 6.881347 10.007325 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501963 4.074036 4.241499 12.865164 2.558288 17 C 5.432588 3.606503 4.522705 12.103252 2.540017 18 C 1.375469 6.055683 7.805587 6.845280 4.386282 19 C 6.824035 4.961756 4.702987 14.149108 3.846348 20 C 6.767490 4.573745 4.959387 13.448212 3.829148 21 C 6.072405 2.197269 1.320270 12.451617 3.520101 22 C 2.308807 6.449269 7.896600 7.754567 4.738723 23 C 7.343766 5.146056 5.023725 14.388290 4.310675 24 C 2.447194 6.821741 8.732755 5.378978 5.498709 25 C 6.500362 1.320424 1.351861 12.040534 4.057647 26 C 3.733092 7.961548 9.779852 4.820116 6.771606 27 C 2.817655 6.710189 8.804792 4.821593 5.576605 28 C 4.863264 8.853772 10.760761 3.501609 7.872564 29 C 4.198954 7.743217 9.879660 3.502704 6.867412 30 C 5.053796 8.759837 10.810655 2.586403 7.918533 31 C 6.446536 9.909978 11.986044 1.159346 9.237323 32 H 3.318469 4.919014 5.906095 10.903081 2.133281 33 H 3.002771 2.713713 4.197051 9.435404 2.149535 34 H 3.964439 3.294982 3.911354 11.009334 2.193959 35 H 2.723043 5.313472 7.082262 9.197566 2.807677 36 H 4.011503 5.450426 6.766846 10.951511 2.749291 37 H 3.221721 6.383482 7.831530 10.053583 3.485251 38 H 3.782005 2.024132 4.125287 9.690111 1.926923 39 H 5.189275 3.556985 4.898069 11.383618 2.705870 40 H 7.565889 5.763473 5.182584 15.000263 4.704876 41 H 7.498184 5.183089 5.600945 13.838232 4.699006 42 H 6.375146 3.221530 2.147717 13.011140 3.913947 43 H 3.347980 7.278400 8.620442 7.726030 5.746743 44 H 7.231669 2.096506 2.143625 12.286257 4.891619 45 H 4.093631 8.313299 9.966636 5.620303 7.049276 46 H 2.434547 6.011771 8.165444 5.639197 4.812402 47 H 5.827072 9.776224 11.615193 3.481898 8.842572 48 H 4.825739 7.930127 10.131729 3.483992 7.206191 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846685 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847735 4.481988 17 C 3.535403 3.650810 1.392152 3.571227 4.869757 18 C 3.659336 4.389914 5.858012 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858850 5.813934 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784304 5.161343 6.495273 24 C 4.917639 5.528295 6.988330 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146771 6.635935 8.274189 6.575659 4.716039 27 C 5.187958 5.823472 7.003817 5.292673 4.105376 28 C 7.332085 7.776339 9.373392 7.633556 5.959290 29 C 6.545843 7.093269 8.268675 6.555618 5.487095 30 C 7.507947 7.980755 9.375648 7.629146 6.285987 31 C 8.879505 9.308878 10.672529 8.926953 7.694594 32 H 1.090641 2.805694 2.628628 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164082 2.621313 34 H 2.715226 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155428 3.522563 1.086930 2.716071 36 H 2.163931 4.222449 2.682631 1.088726 3.431711 37 H 2.158014 4.687442 3.996379 1.088487 2.727813 38 H 3.216872 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155585 5.039705 3.415712 5.652000 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442721 4.782294 7.211630 7.009794 45 H 6.334677 6.778887 8.536797 6.902042 4.844269 46 H 4.531229 5.256104 6.165924 4.509301 3.695566 47 H 8.270658 8.661526 10.351790 8.615390 6.853901 48 H 7.004954 7.550380 8.521501 6.865139 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380240 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406303 4.185167 6.825071 4.135130 4.807213 22 C 6.627504 7.217571 1.368473 7.980936 8.490260 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711511 1.466544 9.225505 9.080089 25 C 4.523834 4.143239 7.337641 5.119456 4.774759 26 C 9.087280 9.062019 2.503306 10.448242 10.429219 27 C 8.078001 7.488761 2.473293 9.367063 8.854550 28 C 10.277135 10.048694 3.768772 11.628331 11.426186 29 C 9.392915 8.650067 3.749522 10.663381 10.002934 30 C 10.419178 9.869268 4.258906 11.731117 11.237917 31 C 11.761255 11.082822 5.685943 13.057190 12.439416 32 H 2.761575 3.824062 4.306197 3.977798 4.789454 33 H 4.117273 4.454050 3.617684 5.440106 5.704798 34 H 2.947994 4.202084 4.637309 4.235026 5.204267 35 H 4.566879 3.786225 4.039132 5.583886 4.947054 36 H 3.394647 2.931276 5.316827 4.169757 3.784816 37 H 4.568005 4.564955 4.303040 5.521083 5.514575 38 H 3.952274 2.851348 4.887863 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390856 1.079584 42 H 3.345661 4.694976 7.053582 4.010643 5.209790 43 H 7.539527 8.249240 2.209788 8.884445 9.510191 44 H 5.392087 4.657550 8.076719 5.859169 5.171166 45 H 9.207917 9.452218 2.733507 10.575135 10.796883 46 H 7.318952 6.535630 2.657482 8.560222 7.886847 47 H 11.204513 11.073748 4.641905 12.566114 12.451273 48 H 9.732058 8.733695 4.614226 10.944514 10.048968 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762313 8.797956 0.000000 24 C 7.878604 2.532867 9.734279 0.000000 25 C 2.085930 7.652775 5.207254 8.105133 0.000000 26 C 8.906070 3.021464 11.032093 1.398743 9.206089 27 C 8.104428 3.763968 9.682236 1.398495 7.991966 28 C 9.983162 4.400941 12.126408 2.417226 10.079497 29 C 9.272666 4.943521 10.907295 2.417659 8.979662 30 C 10.153754 5.204282 12.074618 2.792577 9.980286 31 C 11.406234 6.607971 13.338709 4.219633 11.089661 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240418 3.776885 6.089428 4.642042 3.879259 34 H 2.643290 4.396713 5.189315 5.919759 4.126103 35 H 6.313301 4.840963 5.711885 4.818364 6.491334 36 H 5.974599 5.788528 4.304075 6.340345 6.423941 37 H 6.864766 4.694056 5.912764 5.331804 7.509857 38 H 3.744709 5.587411 5.047727 5.585479 3.223573 39 H 4.672184 7.181954 3.363874 7.314773 4.223444 40 H 4.584986 8.497379 2.156068 9.953550 5.815335 41 H 5.640012 9.352902 2.136455 9.738877 5.285541 42 H 1.077141 6.814438 4.892910 8.220903 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501060 5.733562 8.715849 1.076988 45 H 9.008621 2.724174 11.278826 2.156087 9.527881 46 H 7.515305 4.023434 8.777887 2.138731 7.299308 47 H 10.822138 5.060442 13.114499 3.397066 10.976573 48 H 9.635720 5.881502 11.055439 3.397677 9.127297 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365824 33 H 5.695722 4.976538 6.799548 6.207658 7.024814 34 H 6.917459 6.425289 8.151059 7.736749 8.517287 35 H 6.166092 4.570950 7.090853 5.751007 6.917339 36 H 7.647258 6.265152 8.686711 7.492912 8.623347 37 H 6.512479 5.468144 7.586729 6.707460 7.675691 38 H 6.887045 5.273233 7.747557 6.349517 7.517225 39 H 8.693805 6.914027 9.572512 7.983118 9.260662 40 H 11.119435 10.200998 12.348091 11.524681 12.538548 41 H 11.113135 9.380828 12.035433 10.449431 11.737697 42 H 9.182990 8.602548 10.339690 9.826406 10.637093 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819673 8.462222 10.591226 9.341147 10.375218 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341771 3.322685 0.000000 34 H 9.886231 2.565251 1.773227 0.000000 35 H 8.152823 3.051509 4.234173 4.681992 0.000000 36 H 9.892003 2.505140 4.715654 4.516769 1.771068 37 H 8.973423 2.479925 4.891432 4.823013 1.768440 38 H 8.688022 4.021711 2.538033 3.479888 3.448046 39 H 10.405977 4.269857 4.487347 4.652018 3.446339 40 H 13.891133 4.515127 6.118419 4.702039 6.468381 41 H 12.874690 5.757677 6.553065 6.206232 5.492566 42 H 11.935987 4.685964 3.633564 2.541749 6.704954 43 H 6.618126 5.157122 4.593349 5.157136 5.899019 44 H 11.396567 6.843618 4.766001 5.174035 7.100791 45 H 4.570970 6.836610 5.865838 6.895578 6.650210 46 H 4.586521 5.539874 4.524924 5.958741 3.686509 47 H 2.666466 8.938912 7.668190 8.969835 8.116799 48 H 2.667199 8.010818 6.718823 8.293322 5.949826 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929470 4.789102 0.000000 39 H 3.046409 4.599164 2.390649 0.000000 40 H 4.994809 6.192357 5.970176 4.938494 0.000000 41 H 4.430764 6.196506 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556372 5.338335 4.225048 43 H 6.830800 5.667525 6.562438 8.233633 9.334850 44 H 7.100681 8.264438 3.741265 4.581376 6.583571 45 H 7.981687 6.759194 7.385350 9.195619 11.159099 46 H 5.409133 4.818988 4.404737 5.906541 9.444279 47 H 9.681138 8.514752 8.760348 10.623430 13.249253 48 H 7.714017 7.088290 6.465747 7.962763 11.861776 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391720 7.460992 0.000000 44 H 5.482549 4.154861 9.288150 0.000000 45 H 11.553776 9.165575 2.252278 10.218976 0.000000 46 H 8.366604 8.073633 4.772867 7.742106 4.281011 47 H 13.082170 11.133675 4.696168 11.496064 2.449882 48 H 10.389597 10.275676 6.323408 9.379211 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941459602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543219132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2394 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3373 3107. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000532 -0.000003488 -0.000002332 2 9 0.000000329 -0.000003677 -0.000000892 3 9 0.000000025 -0.000000323 -0.000001012 4 8 -0.000000233 0.000001750 0.000000443 5 7 -0.000000724 -0.000001984 0.000003065 6 7 0.000000485 0.000000122 -0.000001244 7 7 -0.000001036 -0.000000117 0.000004110 8 7 -0.000001006 -0.000002134 0.000005017 9 7 -0.000000602 0.000005494 0.000000929 10 6 -0.000000273 -0.000000767 0.000000290 11 6 0.000000548 -0.000000599 -0.000002076 12 6 -0.000000172 -0.000002113 0.000001364 13 6 0.000000233 -0.000000257 -0.000000634 14 6 0.000000772 0.000001107 -0.000003136 15 6 0.000000546 -0.000001038 -0.000001672 16 6 0.000000429 -0.000001874 -0.000000734 17 6 0.000000065 0.000001353 0.000000128 18 6 0.000000368 -0.000000511 -0.000001307 19 6 -0.000000152 -0.000002079 -0.000001227 20 6 -0.000000068 0.000001348 -0.000000213 21 6 -0.000000582 -0.000003368 0.000003448 22 6 0.000000472 -0.000002526 -0.000001617 23 6 0.000000652 -0.000000238 -0.000000457 24 6 0.000000091 0.000000649 -0.000000963 25 6 -0.000001530 -0.000000767 0.000005268 26 6 0.000000228 0.000000029 -0.000001026 27 6 -0.000000089 0.000002582 -0.000000105 28 6 -0.000000098 0.000001228 -0.000000532 29 6 0.000000028 0.000003839 0.000000234 30 6 -0.000000208 0.000003193 0.000000108 31 6 0.000000154 0.000004325 0.000000412 32 1 0.000000746 -0.000002003 -0.000002533 33 1 -0.000000330 -0.000001725 0.000001612 34 1 -0.000000115 -0.000003374 0.000000829 35 1 0.000000578 0.000002345 -0.000002738 36 1 0.000000748 0.000001312 -0.000003484 37 1 0.000001155 0.000000740 -0.000004701 38 1 -0.000000442 0.000001504 0.000001904 39 1 -0.000000163 0.000002605 0.000000309 40 1 0.000000512 -0.000003332 -0.000001310 41 1 -0.000000094 0.000002696 0.000000033 42 1 -0.000000762 -0.000004545 0.000003174 43 1 0.000000493 -0.000003420 -0.000001643 44 1 -0.000001622 0.000000353 0.000006445 45 1 0.000000327 -0.000001492 -0.000001140 46 1 -0.000000054 0.000003121 -0.000000373 47 1 0.000000098 0.000000707 -0.000000435 48 1 -0.000000259 0.000005351 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006445 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000080 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= 3.64D-12 DEPred=-3.52D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.90254976D-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= 1.88954765D-03 Quartic linear search produced a step of -0.58644. Iteration 1 RMS(Cart)= 0.00003556 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 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3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00001 0.00000 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 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 0.000036 0.000004 NO Predicted change in Energy=-1.669276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575612 2.602852 2 9 0 -3.555521 -0.939179 1.736271 3 9 0 -6.925959 -0.954085 -1.501470 4 8 0 -0.782201 0.310116 -1.217517 5 7 0 -2.177650 1.986197 0.806216 6 7 0 1.561670 -1.046294 0.238717 7 7 0 -1.968559 2.726219 -0.303411 8 7 0 -3.789710 3.459430 0.799799 9 7 0 8.652790 0.785434 -1.743771 10 6 0 -1.501963 -0.187029 -0.117410 11 6 0 -0.865047 -1.549582 0.272180 12 6 0 -1.371987 0.812381 1.051556 13 6 0 -2.968243 -0.396571 -0.486171 14 6 0 -0.773331 -2.476933 -0.936280 15 6 0 0.490028 -1.368831 0.889349 16 6 0 -3.929120 -0.765138 0.447861 17 6 0 -3.408108 -0.224627 -1.795767 18 6 0 2.653993 -0.937610 1.067530 19 6 0 -5.261122 -0.958801 0.142361 20 6 0 -4.735913 -0.409060 -2.155704 21 6 0 -3.272551 2.426775 1.439553 22 6 0 2.394061 -1.187736 2.387602 23 6 0 -5.639509 -0.773205 -1.175253 24 6 0 3.949905 -0.572971 0.485806 25 6 0 -2.960285 3.596857 -0.258829 26 6 0 5.119913 -0.548026 1.251925 27 6 0 4.023250 -0.240608 -0.870639 28 6 0 6.329639 -0.198318 0.684495 29 6 0 5.228514 0.109818 -1.449144 30 6 0 6.390534 0.133390 -0.673015 31 6 0 7.638624 0.493317 -1.263961 32 1 0 -1.521605 -1.989185 1.023964 33 1 0 -0.327879 1.109789 1.131703 34 1 0 -1.694862 0.379531 1.993338 35 1 0 -0.095323 -2.053772 -1.672933 36 1 0 -1.753112 -2.610066 -1.391946 37 1 0 -0.396288 -3.451841 -0.632642 38 1 0 -1.016343 1.248796 -1.307207 39 1 0 -2.679268 0.054684 -2.541716 40 1 0 -5.972495 -1.239919 0.903191 41 1 0 -5.070490 -0.274810 -3.173317 42 1 0 -3.641610 1.975409 2.345256 43 1 0 3.068412 -1.165637 3.226100 44 1 0 -3.080690 4.355172 -1.014054 45 1 0 5.090471 -0.809753 2.300124 46 1 0 3.118755 -0.260717 -1.459922 47 1 0 7.229071 -0.182840 1.282629 48 1 0 5.277239 0.366257 -2.497521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943244 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664675 3.074767 4.847738 7 N 5.856312 4.484851 6.289340 2.842637 1.350046 8 N 7.009584 4.503285 5.883112 4.799256 2.183849 9 N 9.330413 12.811239 15.677438 9.461603 11.191188 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823630 14 C 3.953792 4.153047 6.363437 2.801216 4.992788 15 C 1.744155 4.155520 7.802877 2.979314 4.287147 16 C 5.207236 1.352726 3.580032 3.719242 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245421 9.918443 4.311112 5.653468 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126652 4.588566 21 C 5.786602 3.390834 5.781627 4.212138 1.339416 22 C 1.711089 5.990287 10.101596 5.032801 5.785773 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062501 5.106268 6.648227 25 C 6.974716 4.991027 6.162938 4.057807 2.083522 26 C 4.695921 8.697744 12.363216 6.455191 7.737917 27 C 4.961596 8.044983 10.990550 4.849328 6.798652 28 C 6.066682 9.968525 13.455873 7.379324 8.784127 29 C 6.276375 9.402474 12.201059 6.018510 7.966097 30 C 6.750103 10.289756 13.386483 7.195543 8.890151 31 C 8.173334 11.677428 14.638253 8.422945 10.142660 32 H 2.790243 2.397229 6.054444 3.295108 4.035030 33 H 3.243328 3.870587 7.397826 2.522839 2.072603 34 H 3.182738 2.295023 6.430909 3.338766 2.055169 35 H 4.383059 4.983770 6.920715 2.503432 5.177220 36 H 4.821977 3.978226 5.432551 3.082297 5.112512 37 H 3.909368 4.680382 7.044874 3.826660 5.900493 38 H 5.133787 4.527407 6.309832 0.971590 2.521696 39 H 6.389517 4.478477 4.487106 2.327577 3.897565 40 H 6.933895 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646904 2.978775 5.845185 4.862384 2.124133 43 H 2.443596 6.793185 11.058125 6.062243 6.581114 44 H 7.928754 5.984973 6.573574 4.656923 3.121043 45 H 4.426281 8.665325 12.604266 6.936582 7.929355 46 H 4.887387 7.431146 10.068703 3.949945 6.183519 47 H 6.765480 10.820594 14.446830 8.406795 9.665303 48 H 7.096325 9.881640 12.314766 6.193414 8.313498 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892857 12.978283 0.000000 10 C 3.201720 2.956234 4.401332 10.330041 0.000000 11 C 2.478583 4.453259 5.824280 10.005278 1.553703 12 C 3.566752 2.419630 3.593833 10.407244 1.543436 13 C 4.633327 3.283989 4.146959 11.748494 1.526391 14 C 2.979862 5.376046 6.881345 10.007340 2.538722 15 C 1.294515 4.923084 6.452618 8.843351 2.525519 16 C 5.501960 4.074038 4.241494 12.865147 2.558287 17 C 5.432583 3.606511 4.522705 12.103231 2.540017 18 C 1.375468 6.055667 7.805572 6.845280 4.386277 19 C 6.824033 4.961759 4.702982 14.149092 3.846347 20 C 6.767486 4.573753 4.959386 13.448193 3.829148 21 C 6.072389 2.197268 1.320271 12.451559 3.520098 22 C 2.308807 6.449267 7.896600 7.754568 4.738724 23 C 7.343763 5.146061 5.023722 14.388272 4.310675 24 C 2.447193 6.821710 8.732725 5.378978 5.498698 25 C 6.500344 1.320424 1.351861 12.040459 4.057647 26 C 3.733089 7.961544 9.779852 4.820117 6.771606 27 C 2.817655 6.710110 8.804715 4.821593 5.576577 28 C 4.863262 8.853754 10.760746 3.501610 7.872559 29 C 4.198954 7.743133 9.879575 3.502703 6.867383 30 C 5.053795 8.759783 10.810601 2.586403 7.918515 31 C 6.446535 9.909917 11.985981 1.159346 9.237304 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002751 2.713711 4.197052 9.435357 2.149533 34 H 3.964426 3.294982 3.911355 11.009298 2.193959 35 H 2.723058 5.313465 7.082252 9.197586 2.807671 36 H 4.011511 5.450436 6.766849 10.951529 2.749295 37 H 3.221726 6.383482 7.831530 10.053602 3.485251 38 H 3.781993 2.024129 4.125281 9.690069 1.926924 39 H 5.189269 3.556995 4.898072 11.383595 2.705870 40 H 7.565887 5.763474 5.182578 15.000247 4.704875 41 H 7.498180 5.183098 5.600946 13.838213 4.699006 42 H 6.375133 3.221530 2.147717 13.011090 3.913943 43 H 3.347980 7.278397 8.620442 7.726032 5.746744 44 H 7.231651 2.096506 2.143625 12.286174 4.891620 45 H 4.093627 8.313326 9.966670 5.620305 7.049287 46 H 2.434547 6.011661 8.165337 5.639197 4.812360 47 H 5.827069 9.776223 11.615197 3.481900 8.842572 48 H 4.825739 7.930014 10.131615 3.483991 7.206153 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389902 5.858008 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858854 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431078 5.994750 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528273 6.988321 5.287377 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154756 26 C 6.146769 6.635934 8.274188 6.575656 4.716038 27 C 5.187958 5.823419 7.003794 5.292698 4.105375 28 C 7.332083 7.776329 9.373387 7.633557 5.959289 29 C 6.545842 7.093215 8.268650 6.555643 5.487094 30 C 7.507946 7.980721 9.375633 7.629159 6.285986 31 C 8.879504 9.308841 10.672511 8.926968 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621309 34 H 2.715227 1.085615 2.893406 4.194195 3.008207 35 H 2.151777 4.155423 3.522555 1.086930 2.716076 36 H 2.163931 4.222452 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584106 5.719306 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754556 6.230478 5.511265 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211630 7.009792 45 H 6.334675 6.778908 8.536805 6.902027 4.844267 46 H 4.531229 5.256028 6.165890 4.509341 3.695565 47 H 8.270655 8.661527 10.351790 8.615385 6.853899 48 H 7.004953 7.550310 8.521468 6.865173 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185165 6.825058 4.135123 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711503 1.466544 9.225499 9.080081 25 C 4.523832 4.143244 7.337625 5.119456 4.774764 26 C 9.087280 9.062018 2.503305 10.448242 10.429217 27 C 8.077981 7.488739 2.473293 9.367046 8.854531 28 C 10.277131 10.048687 3.768772 11.628327 11.426180 29 C 9.392893 8.650043 3.749521 10.663362 10.002913 30 C 10.419164 9.869252 4.258906 11.731105 11.237902 31 C 11.761239 11.082804 5.685943 13.057176 12.439400 32 H 2.761579 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454050 3.617668 5.440106 5.704797 34 H 2.947996 4.202087 4.637297 4.235028 5.204269 35 H 4.566875 3.786212 4.039145 5.583882 4.947042 36 H 3.394651 2.931280 5.316832 4.169761 3.784819 37 H 4.568015 4.564957 4.303040 5.521095 5.514579 38 H 3.952273 2.851351 4.887854 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345650 4.694971 7.053572 4.010630 5.209783 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392087 4.657557 8.076703 5.859171 5.171174 45 H 9.207925 9.452224 2.733506 10.575142 10.796887 46 H 7.318923 6.535598 2.657480 8.560197 7.886821 47 H 11.204514 11.073746 4.641905 12.566115 12.451271 48 H 9.732029 8.733663 4.614226 10.944488 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878577 2.532867 9.734272 0.000000 25 C 2.085930 7.652774 5.207256 8.105101 0.000000 26 C 8.906071 3.021466 11.032092 1.398743 9.206086 27 C 8.104359 3.763967 9.682219 1.398495 7.991884 28 C 9.983150 4.400943 12.126403 2.417226 10.079479 29 C 9.272592 4.943520 10.907275 2.417658 8.979572 30 C 10.153708 5.204282 12.074605 2.792577 9.980229 31 C 11.406182 6.607972 13.338694 4.219633 11.089595 32 H 4.768567 4.223064 4.824137 5.677384 5.909249 33 H 3.240420 3.776885 6.089427 4.642014 3.879258 34 H 2.643291 4.396711 5.189316 5.919739 4.126104 35 H 6.313291 4.840971 5.711876 4.818380 6.491325 36 H 5.974600 5.788528 4.304079 6.340355 6.423948 37 H 6.864766 4.694049 5.912773 5.331810 7.509857 38 H 3.744703 5.587411 5.047728 5.585459 3.223569 39 H 4.672184 7.181953 3.363874 7.314764 4.223451 40 H 4.584978 8.497379 2.156068 9.953544 5.815333 41 H 5.640010 9.352902 2.136454 9.738871 5.285548 42 H 1.077141 6.814441 4.892899 8.220882 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501059 5.733567 8.715816 1.076988 45 H 9.008653 2.724178 11.278831 2.156086 9.527912 46 H 7.515209 4.023430 8.777862 2.138731 7.299194 47 H 10.822143 5.060445 13.114498 3.397066 10.976574 48 H 9.635622 5.881500 11.055413 3.397676 9.127175 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695721 4.976471 6.799536 6.207593 7.024773 34 H 6.917457 6.425243 8.151049 7.736702 8.517257 35 H 6.166097 4.570983 7.090861 5.751038 6.917359 36 H 7.647257 6.265178 8.686714 7.492939 8.623363 37 H 6.512465 5.468178 7.586722 6.707494 7.675706 38 H 6.887044 5.273179 7.747547 6.349461 7.517191 39 H 8.693802 6.914003 9.572505 7.983092 9.260645 40 H 11.119435 10.200981 12.348087 11.524663 12.538536 41 H 11.113133 9.380811 12.035427 10.449411 11.737683 42 H 9.182994 8.602488 10.339682 9.826342 10.637054 43 H 2.913325 4.307048 4.246300 5.305726 5.284606 44 H 9.819669 8.462135 10.591206 9.341049 10.375155 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341727 3.322684 0.000000 34 H 9.886198 2.565253 1.773228 0.000000 35 H 8.152843 3.051509 4.234168 4.681990 0.000000 36 H 9.892020 2.505137 4.715656 4.516772 1.771068 37 H 8.973441 2.479928 4.891427 4.823016 1.768440 38 H 8.687985 4.021712 2.538028 3.479886 3.448041 39 H 10.405957 4.269855 4.487347 4.652021 3.446323 40 H 13.891119 4.515131 6.118417 4.702040 6.468378 41 H 12.874674 5.757676 6.553065 6.206235 5.492554 42 H 11.935942 4.685962 3.633569 2.541751 6.704946 43 H 6.618127 5.157120 4.593349 5.157134 5.899028 44 H 11.396494 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836606 5.865864 6.895597 6.650204 46 H 4.586521 5.539877 4.524831 5.958677 3.686559 47 H 2.666466 8.938910 7.668191 8.969836 8.116802 48 H 2.667199 8.010820 6.718739 8.293262 5.949866 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789101 0.000000 39 H 3.046412 4.599160 2.390655 0.000000 40 H 4.994812 6.192372 5.970175 4.938494 0.000000 41 H 4.430767 6.196509 4.715914 2.495081 4.285203 42 H 6.209644 6.989638 4.556367 5.338332 4.225034 43 H 6.830799 5.667518 6.562438 8.233633 9.334850 44 H 7.100690 8.264438 3.741262 4.581385 6.583571 45 H 7.981675 6.759161 7.385367 9.195624 11.159107 46 H 5.409173 4.819045 4.404656 5.906507 9.444256 47 H 9.681135 8.514735 8.760348 10.623427 13.249253 48 H 7.714054 7.088339 6.465671 7.962728 11.861752 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460996 0.000000 44 H 5.482559 4.154861 9.288149 0.000000 45 H 11.553780 9.165610 2.252288 10.219007 0.000000 46 H 8.366580 8.073548 4.772862 7.741986 4.281010 47 H 13.082168 11.133684 4.696174 11.496064 2.449883 48 H 10.389570 10.275589 6.323405 9.379078 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952562967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554322384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1584 756. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000571 -0.000003376 -0.000002078 2 9 0.000000360 -0.000003660 -0.000001042 3 9 0.000000248 -0.000000292 -0.000000890 4 8 -0.000000206 0.000001416 0.000000641 5 7 -0.000000734 -0.000001833 0.000003004 6 7 0.000000346 0.000000192 -0.000001352 7 7 -0.000000978 -0.000000260 0.000004006 8 7 -0.000001244 -0.000002484 0.000005226 9 7 -0.000000414 0.000005410 0.000000896 10 6 0.000000076 -0.000000347 -0.000000087 11 6 0.000000508 -0.000000682 -0.000001999 12 6 -0.000000268 -0.000001960 0.000001348 13 6 0.000000072 -0.000000345 -0.000000284 14 6 0.000000790 0.000001053 -0.000003317 15 6 0.000000532 -0.000001035 -0.000001827 16 6 0.000000237 -0.000002015 -0.000000738 17 6 -0.000000017 0.000001352 -0.000000009 18 6 0.000000274 -0.000000536 -0.000001413 19 6 0.000000342 -0.000002022 -0.000000964 20 6 0.000000004 0.000001383 -0.000000238 21 6 -0.000000830 -0.000003135 0.000003723 22 6 0.000000506 -0.000002574 -0.000001599 23 6 0.000000141 -0.000000311 -0.000000729 24 6 0.000000228 0.000000686 -0.000000823 25 6 -0.000001212 -0.000000696 0.000005299 26 6 0.000000129 0.000000049 -0.000000840 27 6 -0.000000003 0.000002538 -0.000000320 28 6 0.000000050 0.000001207 -0.000000292 29 6 -0.000000235 0.000003823 0.000000018 30 6 -0.000000179 0.000003136 0.000000075 31 6 -0.000000070 0.000004481 0.000000425 32 1 0.000000696 -0.000001989 -0.000002574 33 1 -0.000000377 -0.000001704 0.000001722 34 1 -0.000000086 -0.000003392 0.000000744 35 1 0.000000604 0.000002304 -0.000002719 36 1 0.000000808 0.000001351 -0.000003450 37 1 0.000001124 0.000000746 -0.000004679 38 1 -0.000000526 0.000001476 0.000001939 39 1 -0.000000165 0.000002637 0.000000330 40 1 0.000000423 -0.000003340 -0.000001352 41 1 -0.000000070 0.000002696 -0.000000028 42 1 -0.000000609 -0.000004543 0.000003046 43 1 0.000000521 -0.000003477 -0.000001603 44 1 -0.000001590 0.000000366 0.000006371 45 1 0.000000348 -0.000001443 -0.000001220 46 1 0.000000006 0.000003118 -0.000000350 47 1 0.000000112 0.000000720 -0.000000420 48 1 -0.000000244 0.000005316 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001937 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 0.000000030 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= -1.36D-11 DEPred=-1.67D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.26207051D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004379 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80445 D7 1.31890 -0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 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0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-1.871186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575586 2.602846 2 9 0 -3.555522 -0.939206 1.736261 3 9 0 -6.925955 -0.954098 -1.501483 4 8 0 -0.782205 0.310143 -1.217508 5 7 0 -2.177672 1.986196 0.806238 6 7 0 1.561675 -1.046285 0.238709 7 7 0 -1.968588 2.726227 -0.303383 8 7 0 -3.789741 3.459419 0.799839 9 7 0 8.652818 0.785369 -1.743776 10 6 0 -1.501967 -0.187016 -0.117408 11 6 0 -0.865043 -1.549569 0.272169 12 6 0 -1.372001 0.812384 1.051568 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773320 -2.476908 -0.936299 15 6 0 0.490032 -1.368815 0.889341 16 6 0 -3.929120 -0.765152 0.447853 17 6 0 -3.408110 -0.224607 -1.795767 18 6 0 2.653997 -0.937598 1.067523 19 6 0 -5.261120 -0.958821 0.142348 20 6 0 -4.735913 -0.409047 -2.155708 21 6 0 -3.272574 2.426763 1.439583 22 6 0 2.394062 -1.187715 2.387597 23 6 0 -5.639507 -0.773211 -1.175263 24 6 0 3.949913 -0.572971 0.485800 25 6 0 -2.960319 3.596860 -0.258791 26 6 0 5.119908 -0.547962 1.251938 27 6 0 4.023277 -0.240685 -0.870663 28 6 0 6.329639 -0.198270 0.684508 29 6 0 5.228545 0.109725 -1.449168 30 6 0 6.390552 0.133359 -0.673022 31 6 0 7.638646 0.493269 -1.263967 32 1 0 -1.521598 -1.989182 1.023949 33 1 0 -0.327895 1.109799 1.131722 34 1 0 -1.694875 0.379521 1.993344 35 1 0 -0.095307 -2.053740 -1.672944 36 1 0 -1.753098 -2.610036 -1.391971 37 1 0 -0.396278 -3.451819 -0.632668 38 1 0 -1.016356 1.248821 -1.307193 39 1 0 -2.679271 0.054719 -2.541712 40 1 0 -5.972492 -1.239954 0.903174 41 1 0 -5.070489 -0.274786 -3.173320 42 1 0 -3.641627 1.975388 2.345284 43 1 0 3.068413 -1.165619 3.226095 44 1 0 -3.080731 4.355180 -1.014010 45 1 0 5.090452 -0.809623 2.300153 46 1 0 3.118792 -0.260840 -1.459960 47 1 0 7.229060 -0.182743 1.282656 48 1 0 5.277284 0.366103 -2.497559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524674 4.239919 6.278902 0.000000 5 N 4.943228 3.364727 6.042938 2.975236 0.000000 6 N 2.557741 5.332901 8.664678 3.074774 4.847757 7 N 5.856296 4.484853 6.289334 2.842638 1.350045 8 N 7.009566 4.503293 5.883116 4.799261 2.183849 9 N 9.330413 12.811259 15.677456 9.461630 11.191250 10 C 3.789582 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546215 2.881776 6.362778 2.397668 1.444689 13 C 4.969320 2.361899 4.123732 2.411029 2.823629 14 C 3.953800 4.153041 6.363435 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245425 9.918445 4.311115 5.653483 19 C 6.516562 2.334526 2.339633 4.849759 4.315267 20 C 7.348906 4.101441 2.349761 4.126653 4.588564 21 C 5.786584 3.390844 5.781633 4.212143 1.339416 22 C 1.711089 5.990287 10.101596 5.032796 5.785772 23 C 7.458876 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617698 11.062507 5.106279 6.648256 25 C 6.974699 4.991031 6.162936 4.057811 2.083522 26 C 4.695919 8.697742 12.363215 6.455187 7.737911 27 C 4.961599 8.045009 10.990568 4.849368 6.798732 28 C 6.066681 9.968529 13.455876 7.379327 8.784136 29 C 6.276376 9.402501 12.201079 6.018550 7.966181 30 C 6.750103 10.289772 13.386496 7.195565 8.890201 31 C 8.173335 11.677446 14.638268 8.422970 10.142716 32 H 2.790246 2.397224 6.054444 3.295107 4.035030 33 H 3.243308 3.870589 7.397826 2.522841 2.072603 34 H 3.182724 2.295025 6.430906 3.338765 2.055168 35 H 4.383060 4.983768 6.920720 2.503436 5.177226 36 H 4.821985 3.978221 5.432548 3.082291 5.112508 37 H 3.909383 4.680371 7.044866 3.826661 5.900493 38 H 5.133775 4.527409 6.309831 0.971590 2.521699 39 H 6.389513 4.478477 4.487106 2.327578 3.897560 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296692 5.180789 2.588292 4.749392 5.414547 42 H 5.646886 2.978788 5.845196 4.862388 2.124133 43 H 2.443595 6.793186 11.058125 6.062238 6.581113 44 H 7.928738 5.984976 6.573569 4.656926 3.121042 45 H 4.426278 8.665311 12.604259 6.936563 7.929313 46 H 4.887392 7.431183 10.068728 3.950011 6.183636 47 H 6.765478 10.820591 14.446829 8.406790 9.665292 48 H 7.096328 9.881676 12.314794 6.193470 8.313612 6 7 8 9 10 6 N 0.000000 7 N 5.195043 0.000000 8 N 7.018111 2.251947 0.000000 9 N 7.587457 10.892930 12.978359 0.000000 10 C 3.201728 2.956232 4.401334 10.330066 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566769 2.419629 3.593833 10.407289 1.543436 13 C 4.633333 3.283984 4.146962 11.748517 1.526392 14 C 2.979854 5.376045 6.881348 10.007324 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074036 4.241500 12.865167 2.558288 17 C 5.432588 3.606502 4.522705 12.103253 2.540017 18 C 1.375469 6.055683 7.805586 6.845280 4.386282 19 C 6.824036 4.961756 4.702988 14.149111 3.846348 20 C 6.767491 4.573744 4.959388 13.448213 3.829148 21 C 6.072406 2.197269 1.320270 12.451623 3.520101 22 C 2.308807 6.449266 7.896598 7.754568 4.738722 23 C 7.343767 5.146055 5.023726 14.388291 4.310675 24 C 2.447194 6.821742 8.732756 5.378979 5.498710 25 C 6.500364 1.320424 1.351861 12.040540 4.057647 26 C 3.733092 7.961540 9.779844 4.820117 6.771603 27 C 2.817655 6.710202 8.804805 4.821593 5.576611 28 C 4.863264 8.853767 10.760755 3.501609 7.872562 29 C 4.198954 7.743231 9.879674 3.502704 6.867417 30 C 5.053796 8.759841 10.810659 2.586403 7.918535 31 C 6.446537 9.909984 11.986049 1.159346 9.237326 32 H 3.318469 4.919014 5.906095 10.903081 2.133281 33 H 3.002773 2.713713 4.197051 9.435409 2.149535 34 H 3.964440 3.294982 3.911354 11.009338 2.193959 35 H 2.723045 5.313470 7.082261 9.197568 2.807675 36 H 4.011503 5.450428 6.766848 10.951512 2.749292 37 H 3.221719 6.383481 7.831531 10.053579 3.485251 38 H 3.782006 2.024131 4.125286 9.690114 1.926923 39 H 5.189275 3.556985 4.898070 11.383619 2.705870 40 H 7.565890 5.763473 5.182585 15.000265 4.704876 41 H 7.498184 5.183088 5.600946 13.838233 4.699006 42 H 6.375148 3.221530 2.147717 13.011146 3.913947 43 H 3.347980 7.278397 8.620439 7.726030 5.746742 44 H 7.231670 2.096506 2.143625 12.286263 4.891619 45 H 4.093632 8.313283 9.966619 5.620303 7.049271 46 H 2.434546 6.011795 8.165467 5.639197 4.812412 47 H 5.827073 9.776214 11.615181 3.481899 8.842568 48 H 4.825738 7.930149 10.131751 3.483992 7.206199 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847735 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869756 18 C 3.659336 4.389914 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858849 5.813935 20 C 4.709461 4.805666 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161343 6.495274 24 C 4.917640 5.528296 6.988330 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146771 6.635930 8.274187 6.575663 4.716040 27 C 5.187958 5.823482 7.003821 5.292669 4.105376 28 C 7.332085 7.776336 9.373391 7.633559 5.959291 29 C 6.545843 7.093279 8.268679 6.555614 5.487095 30 C 7.507948 7.980758 9.375650 7.629146 6.285988 31 C 8.879506 9.308883 10.672531 8.926953 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164082 2.621313 34 H 2.715226 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155427 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996380 1.088487 2.727812 38 H 3.216872 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882935 40 H 5.155586 5.039706 3.415712 5.652000 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230482 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009794 45 H 6.334678 6.778876 8.536792 6.902049 4.844270 46 H 4.531229 5.256121 6.165931 4.509292 3.695566 47 H 8.270658 8.661519 10.351787 8.615395 6.853901 48 H 7.004954 7.550395 8.521508 6.865133 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380240 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406303 4.185167 6.825071 4.135131 4.807213 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881468 7.711511 1.466544 9.225506 9.080089 25 C 4.523834 4.143239 7.337640 5.119456 4.774759 26 C 9.087279 9.062017 2.503306 10.448241 10.429217 27 C 8.078005 7.488764 2.473293 9.367066 8.854552 28 C 10.277135 10.048692 3.768772 11.628330 11.426185 29 C 9.392919 8.650070 3.749522 10.663385 10.002937 30 C 10.419180 9.869269 4.258906 11.731118 11.237917 31 C 11.761257 11.082824 5.685943 13.057192 12.439417 32 H 2.761576 3.824063 4.306196 3.977800 4.789455 33 H 4.117274 4.454050 3.617684 5.440106 5.704798 34 H 2.947995 4.202084 4.637309 4.235026 5.204267 35 H 4.566877 3.786222 4.039135 5.583884 4.947050 36 H 3.394646 2.931277 5.316827 4.169756 3.784817 37 H 4.568006 4.564956 4.303038 5.521085 5.514576 38 H 3.952274 2.851348 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390855 1.079584 42 H 3.345662 4.694977 7.053583 4.010644 5.209791 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392087 4.657550 8.076718 5.859169 5.171166 45 H 9.207913 9.452214 2.733507 10.575132 10.796880 46 H 7.318959 6.535636 2.657482 8.560228 7.886852 47 H 11.204511 11.073745 4.641905 12.566113 12.451271 48 H 9.732064 8.733701 4.614226 10.944519 10.048972 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762313 8.797955 0.000000 24 C 7.878605 2.532867 9.734279 0.000000 25 C 2.085930 7.652772 5.207254 8.105134 0.000000 26 C 8.906062 3.021463 11.032092 1.398743 9.206080 27 C 8.104440 3.763969 9.682239 1.398495 7.991980 28 C 9.983157 4.400940 12.126407 2.417226 10.079491 29 C 9.272678 4.943522 10.907298 2.417659 8.979677 30 C 10.153758 5.204282 12.074619 2.792577 9.980291 31 C 11.406240 6.607971 13.338710 4.219633 11.089667 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776883 6.089428 4.642043 3.879259 34 H 2.643290 4.396712 5.189315 5.919760 4.126104 35 H 6.313299 4.840966 5.711882 4.818367 6.491333 36 H 5.974600 5.788529 4.304075 6.340346 6.423943 37 H 6.864766 4.694056 5.912766 5.331802 7.509857 38 H 3.744708 5.587408 5.047727 5.585479 3.223573 39 H 4.672185 7.181952 3.363874 7.314773 4.223444 40 H 4.584987 8.497380 2.156068 9.953551 5.815335 41 H 5.640012 9.352901 2.136455 9.738877 5.285541 42 H 1.077141 6.814437 4.892910 8.220905 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501057 5.733562 8.715850 1.076988 45 H 9.008605 2.724172 11.278823 2.156087 9.527864 46 H 7.515326 4.023434 8.777892 2.138731 7.299332 47 H 10.822128 5.060441 13.114497 3.397067 10.976561 48 H 9.635740 5.881502 11.055443 3.397677 9.127320 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489068 8.365824 33 H 5.695716 4.976550 6.799544 6.207670 7.024817 34 H 6.917454 6.425298 8.151056 7.736758 8.517290 35 H 6.166098 4.570947 7.090859 5.751004 6.917341 36 H 7.647262 6.265149 8.686715 7.492910 8.623348 37 H 6.512482 5.468134 7.586731 6.707450 7.675688 38 H 6.887040 5.273242 7.747553 6.349526 7.517228 39 H 8.693802 6.914030 9.572510 7.983121 9.260663 40 H 11.119434 10.201001 12.348090 11.524685 12.538549 41 H 11.113133 9.380830 12.035431 10.449433 11.737697 42 H 9.182983 8.602559 10.339685 9.826418 10.637097 43 H 2.913319 4.307051 4.246295 5.305728 5.284606 44 H 9.819664 8.462236 10.591219 9.341162 10.375222 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341775 3.322684 0.000000 34 H 9.886235 2.565250 1.773227 0.000000 35 H 8.152825 3.051509 4.234174 4.681992 0.000000 36 H 9.892004 2.505139 4.715655 4.516769 1.771068 37 H 8.973420 2.479926 4.891432 4.823014 1.768440 38 H 8.688026 4.021711 2.538033 3.479888 3.448045 39 H 10.405978 4.269858 4.487347 4.652018 3.446335 40 H 13.891135 4.515128 6.118419 4.702040 6.468379 41 H 12.874691 5.757678 6.553065 6.206232 5.492563 42 H 11.935993 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593346 5.157135 5.899022 44 H 11.396573 6.843618 4.766001 5.174035 7.100789 45 H 4.570971 6.836611 5.865824 6.895568 6.650219 46 H 4.586521 5.539873 4.524944 5.958756 3.686501 47 H 2.666466 8.938913 7.668182 8.969829 8.116806 48 H 2.667200 8.010817 6.718839 8.293335 5.949821 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046411 4.599165 2.390649 0.000000 40 H 4.994807 6.192359 5.970176 4.938494 0.000000 41 H 4.430766 6.196507 4.715910 2.495081 4.285202 42 H 6.209648 6.989639 4.556372 5.338335 4.225049 43 H 6.830801 5.667525 6.562435 8.233632 9.334851 44 H 7.100683 8.264438 3.741265 4.581376 6.583571 45 H 7.981694 6.759203 7.385339 9.195615 11.159097 46 H 5.409127 4.818970 4.404755 5.906547 9.444285 47 H 9.681143 8.514757 8.760341 10.623427 13.249251 48 H 7.714013 7.088275 6.465761 7.962768 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128615 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482549 4.154861 9.288147 0.000000 45 H 11.553773 9.165561 2.252275 10.218957 0.000000 46 H 8.366608 8.073652 4.772868 7.742131 4.281011 47 H 13.082167 11.133666 4.696167 11.496051 2.449882 48 H 10.389601 10.275694 6.323409 9.379236 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940708020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542467557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2936 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3111 589. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000564 -0.000003455 -0.000002299 2 9 0.000000366 -0.000003681 -0.000000867 3 9 0.000000036 -0.000000324 -0.000000999 4 8 -0.000000226 0.000001690 0.000000460 5 7 -0.000000629 -0.000002034 0.000003008 6 7 0.000000450 0.000000123 -0.000001259 7 7 -0.000001075 -0.000000102 0.000004138 8 7 -0.000001059 -0.000002162 0.000004912 9 7 -0.000000576 0.000005478 0.000000926 10 6 -0.000000243 -0.000000697 0.000000262 11 6 0.000000572 -0.000000636 -0.000002053 12 6 -0.000000206 -0.000002115 0.000001342 13 6 0.000000244 -0.000000264 -0.000000609 14 6 0.000000757 0.000001118 -0.000003155 15 6 0.000000454 -0.000001058 -0.000001698 16 6 0.000000431 -0.000001882 -0.000000773 17 6 0.000000010 0.000001341 0.000000077 18 6 0.000000447 -0.000000512 -0.000001238 19 6 -0.000000143 -0.000002081 -0.000001194 20 6 -0.000000033 0.000001356 -0.000000198 21 6 -0.000000632 -0.000003273 0.000003517 22 6 0.000000490 -0.000002511 -0.000001665 23 6 0.000000624 -0.000000233 -0.000000514 24 6 0.000000075 0.000000637 -0.000000906 25 6 -0.000001483 -0.000000752 0.000005342 26 6 0.000000200 0.000000024 -0.000001015 27 6 -0.000000090 0.000002578 -0.000000106 28 6 -0.000000072 0.000001203 -0.000000432 29 6 -0.000000061 0.000003851 0.000000131 30 6 -0.000000216 0.000003170 0.000000153 31 6 0.000000193 0.000004378 0.000000369 32 1 0.000000746 -0.000001998 -0.000002551 33 1 -0.000000344 -0.000001714 0.000001629 34 1 -0.000000113 -0.000003360 0.000000826 35 1 0.000000585 0.000002332 -0.000002742 36 1 0.000000758 0.000001316 -0.000003483 37 1 0.000001147 0.000000739 -0.000004698 38 1 -0.000000457 0.000001506 0.000001912 39 1 -0.000000174 0.000002608 0.000000322 40 1 0.000000500 -0.000003335 -0.000001301 41 1 -0.000000085 0.000002694 0.000000028 42 1 -0.000000741 -0.000004567 0.000003193 43 1 0.000000478 -0.000003436 -0.000001652 44 1 -0.000001618 0.000000338 0.000006444 45 1 0.000000340 -0.000001491 -0.000001155 46 1 -0.000000039 0.000003132 -0.000000390 47 1 0.000000100 0.000000700 -0.000000436 48 1 -0.000000252 0.000005358 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006444 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000074 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= 8.19D-12 DEPred=-1.87D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.78428895D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004198 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.892661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575618 2.602851 2 9 0 -3.555522 -0.939179 1.736272 3 9 0 -6.925959 -0.954081 -1.501470 4 8 0 -0.782201 0.310116 -1.217515 5 7 0 -2.177648 1.986196 0.806216 6 7 0 1.561670 -1.046295 0.238717 7 7 0 -1.968554 2.726218 -0.303410 8 7 0 -3.789708 3.459430 0.799797 9 7 0 8.652788 0.785441 -1.743771 10 6 0 -1.501964 -0.187031 -0.117409 11 6 0 -0.865048 -1.549584 0.272179 12 6 0 -1.371987 0.812379 1.051558 13 6 0 -2.968243 -0.396571 -0.486170 14 6 0 -0.773334 -2.476934 -0.936281 15 6 0 0.490028 -1.368833 0.889348 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408108 -0.224626 -1.795766 18 6 0 2.653993 -0.937612 1.067530 19 6 0 -5.261123 -0.958799 0.142361 20 6 0 -4.735913 -0.409058 -2.155703 21 6 0 -3.272551 2.426774 1.439551 22 6 0 2.394061 -1.187741 2.387601 23 6 0 -5.639509 -0.773202 -1.175252 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960280 3.596857 -0.258830 26 6 0 5.119911 -0.548019 1.251927 27 6 0 4.023251 -0.240615 -0.870640 28 6 0 6.329637 -0.198309 0.684497 29 6 0 5.228514 0.109813 -1.449145 30 6 0 6.390533 0.133393 -0.673015 31 6 0 7.638623 0.493322 -1.263961 32 1 0 -1.521604 -1.989187 1.023965 33 1 0 -0.327878 1.109786 1.131704 34 1 0 -1.694863 0.379530 1.993340 35 1 0 -0.095328 -2.053771 -1.672935 36 1 0 -1.753115 -2.610068 -1.391944 37 1 0 -0.396287 -3.451841 -0.632645 38 1 0 -1.016342 1.248796 -1.307204 39 1 0 -2.679267 0.054684 -2.541716 40 1 0 -5.972496 -1.239917 0.903191 41 1 0 -5.070490 -0.274807 -3.173316 42 1 0 -3.641613 1.975409 2.345253 43 1 0 3.068413 -1.165644 3.226099 44 1 0 -3.080683 4.355172 -1.014054 45 1 0 5.090468 -0.809740 2.300127 46 1 0 3.118757 -0.260729 -1.459925 47 1 0 7.229068 -0.182826 1.282632 48 1 0 5.277240 0.366247 -2.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943246 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074767 4.847737 7 N 5.856313 4.484853 6.289342 2.842635 1.350046 8 N 7.009587 4.503286 5.883110 4.799253 2.183849 9 N 9.330414 12.811239 15.677437 9.461601 11.191184 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546231 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153047 6.363436 2.801217 4.992787 15 C 1.744154 4.155521 7.802878 2.979314 4.287147 16 C 5.207237 1.352726 3.580033 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311112 5.653467 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786605 3.390834 5.781624 4.212136 1.339416 22 C 1.711089 5.990289 10.101597 5.032801 5.785774 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062500 5.106267 6.648225 25 C 6.974718 4.991028 6.162938 4.057804 2.083522 26 C 4.695921 8.697743 12.363215 6.455189 7.737911 27 C 4.961596 8.044985 10.990550 4.849329 6.798653 28 C 6.066682 9.968525 13.455872 7.379321 8.784121 29 C 6.276374 9.402476 12.201058 6.018510 7.966097 30 C 6.750103 10.289757 13.386483 7.195542 8.890148 31 C 8.173335 11.677429 14.638253 8.422945 10.142657 32 H 2.790241 2.397232 6.054446 3.295109 4.035031 33 H 3.243329 3.870587 7.397826 2.522838 2.072603 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983769 6.920711 2.503430 5.177217 36 H 4.821975 3.978225 5.432551 3.082300 5.112512 37 H 3.909366 4.680385 7.044876 3.826659 5.900493 38 H 5.133786 4.527407 6.309833 0.971590 2.521693 39 H 6.389516 4.478477 4.487105 2.327576 3.897564 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414549 42 H 5.646910 2.978773 5.845179 4.862382 2.124133 43 H 2.443596 6.793187 11.058126 6.062243 6.581115 44 H 7.928756 5.984975 6.573575 4.656920 3.121043 45 H 4.426281 8.665324 12.604265 6.936579 7.929347 46 H 4.887387 7.431148 10.068703 3.949949 6.183524 47 H 6.765480 10.820593 14.446828 8.406792 9.665295 48 H 7.096325 9.881642 12.314766 6.193415 8.313500 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892850 12.978277 0.000000 10 C 3.201720 2.956235 4.401331 10.330041 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407243 1.543436 13 C 4.633327 3.283990 4.146958 11.748493 1.526391 14 C 2.979864 5.376046 6.881344 10.007342 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074039 4.241493 12.865146 2.558287 17 C 5.432582 3.606511 4.522702 12.103229 2.540016 18 C 1.375468 6.055664 7.805571 6.845281 4.386277 19 C 6.824034 4.961761 4.702981 14.149092 3.846347 20 C 6.767486 4.573754 4.959383 13.448191 3.829147 21 C 6.072388 2.197268 1.320271 12.451555 3.520096 22 C 2.308807 6.449266 7.896602 7.754570 4.738724 23 C 7.343764 5.146062 5.023719 14.388271 4.310674 24 C 2.447192 6.821705 8.732723 5.378979 5.498698 25 C 6.500342 1.320424 1.351861 12.040451 4.057646 26 C 3.733089 7.961535 9.779845 4.820118 6.771604 27 C 2.817654 6.710110 8.804715 4.821594 5.576578 28 C 4.863262 8.853745 10.760739 3.501611 7.872557 29 C 4.198953 7.743131 9.879575 3.502704 6.867384 30 C 5.053795 8.759777 10.810597 2.586403 7.918515 31 C 6.446536 9.909911 11.985977 1.159346 9.237304 32 H 3.318469 4.919018 5.906096 10.903082 2.133281 33 H 3.002749 2.713710 4.197053 9.435355 2.149533 34 H 3.964427 3.294983 3.911356 11.009298 2.193960 35 H 2.723061 5.313461 7.082247 9.197591 2.807669 36 H 4.011513 5.450438 6.766849 10.951534 2.749296 37 H 3.221726 6.383482 7.831530 10.053603 3.485251 38 H 3.781991 2.024126 4.125277 9.690065 1.926925 39 H 5.189268 3.556996 4.898069 11.383593 2.705870 40 H 7.565888 5.763476 5.182578 15.000247 4.704875 41 H 7.498180 5.183099 5.600942 13.838211 4.699006 42 H 6.375134 3.221530 2.147717 13.011089 3.913942 43 H 3.347980 7.278397 8.620445 7.726033 5.746744 44 H 7.231648 2.096506 2.143625 12.286164 4.891619 45 H 4.093628 8.313315 9.966661 5.620306 7.049284 46 H 2.434547 6.011665 8.165342 5.639197 4.812363 47 H 5.827069 9.776212 11.615187 3.481901 8.842570 48 H 4.825738 7.930015 10.131616 3.483991 7.206155 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847738 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389902 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858853 5.813937 20 C 4.709460 4.805667 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468625 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528272 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154756 26 C 6.146769 6.635930 8.274187 6.575660 4.716038 27 C 5.187957 5.823420 7.003794 5.292698 4.105375 28 C 7.332083 7.776325 9.373386 7.633560 5.959289 29 C 6.545842 7.093217 8.268650 6.555643 5.487093 30 C 7.507947 7.980720 9.375632 7.629161 6.285986 31 C 8.879505 9.308840 10.672511 8.926971 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008209 35 H 2.151777 4.155422 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652004 6.463824 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942926 2.859631 3.754554 6.230477 5.511267 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782298 7.211629 7.009791 45 H 6.334675 6.778902 8.536802 6.902032 4.844268 46 H 4.531229 5.256033 6.165892 4.509339 3.695564 47 H 8.270656 8.661522 10.351788 8.615389 6.853900 48 H 7.004953 7.550313 8.521469 6.865173 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185161 6.825058 4.135121 4.807205 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080080 25 C 4.523833 4.143243 7.337622 5.119456 4.774763 26 C 9.087279 9.062016 2.503305 10.448242 10.429215 27 C 8.077982 7.488739 2.473292 9.367047 8.854531 28 C 10.277130 10.048685 3.768772 11.628327 11.426179 29 C 9.392894 8.650042 3.749521 10.663363 10.002913 30 C 10.419164 9.869251 4.258906 11.731105 11.237901 31 C 11.761240 11.082804 5.685944 13.057176 12.439399 32 H 2.761581 3.824062 4.306196 3.977804 4.789455 33 H 4.117272 4.454049 3.617667 5.440106 5.704797 34 H 2.947995 4.202087 4.637298 4.235028 5.204269 35 H 4.566872 3.786208 4.039149 5.583879 4.947037 36 H 3.394651 2.931280 5.316834 4.169760 3.784819 37 H 4.568018 4.564957 4.303040 5.521098 5.514580 38 H 3.952274 2.851353 4.887852 4.999288 4.159765 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345646 4.694967 7.053575 4.010626 5.209777 43 H 7.539528 8.249240 2.209788 8.884447 9.510190 44 H 5.392089 4.657557 8.076700 5.859173 5.171174 45 H 9.207924 9.452222 2.733506 10.575141 10.796886 46 H 7.318925 6.535599 2.657480 8.560199 7.886821 47 H 11.204513 11.073743 4.641905 12.566114 12.451269 48 H 9.732030 8.733663 4.614226 10.944489 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762303 8.797956 0.000000 24 C 7.878576 2.532867 9.734272 0.000000 25 C 2.085930 7.652774 5.207256 8.105097 0.000000 26 C 8.906066 3.021466 11.032091 1.398743 9.206078 27 C 8.104361 3.763967 9.682219 1.398494 7.991883 28 C 9.983145 4.400943 12.126402 2.417226 10.079470 29 C 9.272593 4.943520 10.907275 2.417658 8.979570 30 C 10.153705 5.204283 12.074604 2.792577 9.980223 31 C 11.406180 6.607973 13.338693 4.219634 11.089588 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240421 3.776885 6.089426 4.642012 3.879258 34 H 2.643291 4.396713 5.189316 5.919739 4.126105 35 H 6.313287 4.840974 5.711872 4.818385 6.491320 36 H 5.974598 5.788528 4.304078 6.340358 6.423948 37 H 6.864765 4.694047 5.912775 5.331810 7.509856 38 H 3.744700 5.587410 5.047728 5.585456 3.223565 39 H 4.672182 7.181953 3.363874 7.314762 4.223450 40 H 4.584976 8.497380 2.156069 9.953544 5.815335 41 H 5.640006 9.352902 2.136454 9.738870 5.285546 42 H 1.077141 6.814446 4.892894 8.220883 3.142381 43 H 7.503668 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501058 5.733567 8.715810 1.076988 45 H 9.008646 2.724178 11.278830 2.156086 9.527901 46 H 7.515214 4.023430 8.777863 2.138730 7.299198 47 H 10.822136 5.060445 13.114496 3.397066 10.976562 48 H 9.635624 5.881500 11.055413 3.397676 9.127175 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695716 4.976473 6.799531 6.207594 7.024771 34 H 6.917455 6.425246 8.151047 7.736704 8.517257 35 H 6.166103 4.570985 7.090868 5.751041 6.917364 36 H 7.647260 6.265179 8.686718 7.492941 8.623366 37 H 6.512468 5.468174 7.586724 6.707491 7.675706 38 H 6.887038 5.273180 7.747541 6.349461 7.517188 39 H 8.693800 6.914003 9.572503 7.983091 9.260643 40 H 11.119435 10.200982 12.348087 11.524664 12.538536 41 H 11.113132 9.380811 12.035426 10.449410 11.737682 42 H 9.182992 8.602492 10.339680 9.826345 10.637054 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819659 8.462134 10.591195 9.341046 10.375147 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341725 3.322683 0.000000 34 H 9.886198 2.565254 1.773228 0.000000 35 H 8.152849 3.051509 4.234167 4.681991 0.000000 36 H 9.892025 2.505136 4.715656 4.516773 1.771068 37 H 8.973441 2.479929 4.891426 4.823018 1.768440 38 H 8.687982 4.021713 2.538026 3.479886 3.448039 39 H 10.405956 4.269856 4.487347 4.652021 3.446317 40 H 13.891120 4.515133 6.118417 4.702039 6.468376 41 H 12.874673 5.757678 6.553065 6.206234 5.492549 42 H 11.935943 4.685964 3.633571 2.541753 6.704943 43 H 6.618128 5.157119 4.593350 5.157136 5.899031 44 H 11.396485 6.843621 4.765999 5.174036 7.100776 45 H 4.570972 6.836606 5.865856 6.895593 6.650212 46 H 4.586522 5.539876 4.524836 5.958683 3.686559 47 H 2.666467 8.938910 7.668185 8.969832 8.116809 48 H 2.667200 8.010820 6.718742 8.293265 5.949867 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789101 0.000000 39 H 3.046413 4.599159 2.390657 0.000000 40 H 4.994810 6.192375 5.970176 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285203 42 H 6.209643 6.989639 4.556364 5.338329 4.225029 43 H 6.830799 5.667517 6.562436 8.233633 9.334851 44 H 7.100691 8.264437 3.741259 4.581385 6.583573 45 H 7.981679 6.759166 7.385359 9.195621 11.159106 46 H 5.409173 4.819038 4.404660 5.906508 9.444257 47 H 9.681140 8.514739 8.760341 10.623424 13.249252 48 H 7.714056 7.088334 6.465673 7.962727 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128602 0.000000 43 H 10.391720 7.461001 0.000000 44 H 5.482558 4.154860 9.288148 0.000000 45 H 11.553779 9.165605 2.252287 10.218994 0.000000 46 H 8.366581 8.073555 4.772863 7.741990 4.281010 47 H 13.082165 11.133680 4.696173 11.496050 2.449883 48 H 10.389570 10.275593 6.323406 9.379077 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953361251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555120653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2202 2052. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000686 -0.000003332 -0.000001929 2 9 0.000000370 -0.000003651 -0.000001160 3 9 0.000000388 -0.000000271 -0.000000826 4 8 -0.000000167 0.000001215 0.000000715 5 7 -0.000000848 -0.000001734 0.000003117 6 7 0.000000244 0.000000246 -0.000001561 7 7 -0.000000843 -0.000000387 0.000003879 8 7 -0.000001285 -0.000002786 0.000005404 9 7 -0.000000242 0.000005385 0.000000850 10 6 0.000000261 -0.000000089 -0.000000319 11 6 0.000000461 -0.000000738 -0.000001972 12 6 -0.000000333 -0.000001864 0.000001336 13 6 -0.000000037 -0.000000413 -0.000000011 14 6 0.000000800 0.000000991 -0.000003417 15 6 0.000000485 -0.000001092 -0.000001834 16 6 0.000000103 -0.000002089 -0.000000734 17 6 -0.000000079 0.000001337 -0.000000140 18 6 0.000000226 -0.000000619 -0.000001304 19 6 0.000000661 -0.000001981 -0.000000795 20 6 0.000000064 0.000001408 -0.000000265 21 6 -0.000000999 -0.000002994 0.000003851 22 6 0.000000431 -0.000002559 -0.000001546 23 6 -0.000000185 -0.000000362 -0.000000860 24 6 0.000000304 0.000000732 -0.000000776 25 6 -0.000001151 -0.000000557 0.000005329 26 6 0.000000217 0.000000009 -0.000000698 27 6 0.000000120 0.000002635 -0.000000581 28 6 0.000000171 0.000001258 -0.000000388 29 6 -0.000000172 0.000003828 0.000000018 30 6 -0.000000068 0.000003129 -0.000000010 31 6 -0.000000615 0.000004455 0.000000621 32 1 0.000000656 -0.000001947 -0.000002603 33 1 -0.000000385 -0.000001687 0.000001776 34 1 -0.000000059 -0.000003395 0.000000690 35 1 0.000000620 0.000002293 -0.000002723 36 1 0.000000848 0.000001367 -0.000003417 37 1 0.000001116 0.000000756 -0.000004668 38 1 -0.000000579 0.000001460 0.000001962 39 1 -0.000000147 0.000002662 0.000000341 40 1 0.000000383 -0.000003339 -0.000001377 41 1 -0.000000063 0.000002697 -0.000000074 42 1 -0.000000487 -0.000004517 0.000002907 43 1 0.000000521 -0.000003497 -0.000001601 44 1 -0.000001556 0.000000377 0.000006310 45 1 0.000000347 -0.000001441 -0.000001252 46 1 0.000000017 0.000003111 -0.000000338 47 1 0.000000072 0.000000704 -0.000000406 48 1 -0.000000273 0.000005287 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000071 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= -1.55D-11 DEPred=-1.89D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.36759914D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005276 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 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0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000053 0.000004 NO Predicted change in Energy=-2.769528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575578 2.602845 2 9 0 -3.555521 -0.939212 1.736259 3 9 0 -6.925955 -0.954101 -1.501485 4 8 0 -0.782206 0.310150 -1.217507 5 7 0 -2.177678 1.986196 0.806244 6 7 0 1.561677 -1.046283 0.238706 7 7 0 -1.968597 2.726229 -0.303377 8 7 0 -3.789750 3.459416 0.799849 9 7 0 8.652826 0.785351 -1.743776 10 6 0 -1.501968 -0.187013 -0.117408 11 6 0 -0.865041 -1.549565 0.272166 12 6 0 -1.372004 0.812385 1.051570 13 6 0 -2.968246 -0.396563 -0.486174 14 6 0 -0.773317 -2.476901 -0.936305 15 6 0 0.490033 -1.368811 0.889338 16 6 0 -3.929120 -0.765155 0.447851 17 6 0 -3.408111 -0.224603 -1.795767 18 6 0 2.653998 -0.937594 1.067522 19 6 0 -5.261119 -0.958826 0.142346 20 6 0 -4.735914 -0.409044 -2.155709 21 6 0 -3.272580 2.426759 1.439590 22 6 0 2.394062 -1.187709 2.387595 23 6 0 -5.639507 -0.773213 -1.175265 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960328 3.596861 -0.258781 26 6 0 5.119907 -0.547947 1.251941 27 6 0 4.023284 -0.240703 -0.870668 28 6 0 6.329639 -0.198260 0.684511 29 6 0 5.228553 0.109702 -1.449174 30 6 0 6.390557 0.133350 -0.673022 31 6 0 7.638653 0.493255 -1.263968 32 1 0 -1.521596 -1.989182 1.023945 33 1 0 -0.327899 1.109802 1.131725 34 1 0 -1.694877 0.379519 1.993346 35 1 0 -0.095304 -2.053731 -1.672948 36 1 0 -1.753095 -2.610029 -1.391978 37 1 0 -0.396275 -3.451812 -0.632676 38 1 0 -1.016360 1.248828 -1.307190 39 1 0 -2.679273 0.054728 -2.541712 40 1 0 -5.972490 -1.239963 0.903171 41 1 0 -5.070490 -0.274781 -3.173320 42 1 0 -3.641630 1.975382 2.345291 43 1 0 3.068412 -1.165612 3.226094 44 1 0 -3.080743 4.355182 -1.013999 45 1 0 5.090447 -0.809593 2.300160 46 1 0 3.118802 -0.260869 -1.459969 47 1 0 7.229057 -0.182722 1.282663 48 1 0 5.277296 0.366065 -2.497568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524672 4.239919 6.278903 0.000000 5 N 4.943222 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074777 4.847762 7 N 5.856291 4.484853 6.289332 2.842639 1.350045 8 N 7.009560 4.503294 5.883116 4.799262 2.183849 9 N 9.330413 12.811264 15.677462 9.461639 11.191266 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546210 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953802 4.153040 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653486 19 C 6.516559 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588563 21 C 5.786578 3.390845 5.781634 4.212144 1.339416 22 C 1.711089 5.990285 10.101595 5.032795 5.785771 23 C 7.458874 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617700 11.062509 5.106283 6.648263 25 C 6.974694 4.991031 6.162934 4.057812 2.083522 26 C 4.695918 8.697741 12.363215 6.455187 7.737911 27 C 4.961599 8.045015 10.990573 4.849378 6.798752 28 C 6.066680 9.968529 13.455878 7.379329 8.784139 29 C 6.276377 9.402508 12.201085 6.018561 7.966203 30 C 6.750103 10.289776 13.386500 7.195572 8.890214 31 C 8.173335 11.677450 14.638273 8.422978 10.142731 32 H 2.790246 2.397223 6.054443 3.295107 4.035029 33 H 3.243303 3.870589 7.397826 2.522842 2.072603 34 H 3.182718 2.295025 6.430906 3.338765 2.055168 35 H 4.383061 4.983768 6.920721 2.503437 5.177227 36 H 4.821987 3.978220 5.432547 3.082290 5.112507 37 H 3.909388 4.680368 7.044864 3.826661 5.900493 38 H 5.133772 4.527410 6.309831 0.971590 2.521700 39 H 6.389511 4.478477 4.487106 2.327578 3.897560 40 H 6.933890 2.574146 2.602533 5.817145 4.981777 41 H 8.296690 5.180789 2.588293 4.749392 5.414546 42 H 5.646879 2.978790 5.845198 4.862389 2.124133 43 H 2.443595 6.793184 11.058124 6.062237 6.581111 44 H 7.928732 5.984976 6.573567 4.656927 3.121042 45 H 4.426277 8.665307 12.604257 6.936560 7.929304 46 H 4.887393 7.431191 10.068735 3.950027 6.183665 47 H 6.765477 10.820589 14.446829 8.406790 9.665290 48 H 7.096329 9.881685 12.314802 6.193485 8.313641 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892951 12.978380 0.000000 10 C 3.201731 2.956232 4.401335 10.330072 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566774 2.419629 3.593833 10.407300 1.543437 13 C 4.633334 3.283983 4.146962 11.748523 1.526392 14 C 2.979852 5.376045 6.881348 10.007321 2.538723 15 C 1.294515 4.923087 6.452621 8.843354 2.525520 16 C 5.501966 4.074035 4.241500 12.865172 2.558288 17 C 5.432590 3.606500 4.522705 12.103260 2.540017 18 C 1.375469 6.055687 7.805590 6.845281 4.386284 19 C 6.824037 4.961754 4.702988 14.149116 3.846348 20 C 6.767492 4.573742 4.959388 13.448220 3.829148 21 C 6.072411 2.197269 1.320270 12.451640 3.520102 22 C 2.308807 6.449266 7.896596 7.754568 4.738721 23 C 7.343768 5.146054 5.023726 14.388297 4.310675 24 C 2.447194 6.821752 8.732764 5.378979 5.498713 25 C 6.500370 1.320424 1.351861 12.040563 4.057647 26 C 3.733093 7.961540 9.779843 4.820117 6.771603 27 C 2.817655 6.710226 8.804828 4.821593 5.576620 28 C 4.863265 8.853772 10.760758 3.501609 7.872564 29 C 4.198955 7.743257 9.879700 3.502704 6.867426 30 C 5.053797 8.759858 10.810675 2.586403 7.918540 31 C 6.446537 9.910003 11.986068 1.159346 9.237332 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002779 2.713714 4.197051 9.435422 2.149535 34 H 3.964444 3.294982 3.911354 11.009348 2.193959 35 H 2.723042 5.313471 7.082262 9.197564 2.807676 36 H 4.011501 5.450426 6.766848 10.951509 2.749291 37 H 3.221716 6.383481 7.831531 10.053572 3.485251 38 H 3.782010 2.024132 4.125288 9.690127 1.926923 39 H 5.189277 3.556983 4.898070 11.383627 2.705870 40 H 7.565891 5.763472 5.182586 15.000270 4.704876 41 H 7.498185 5.183086 5.600946 13.838240 4.699006 42 H 6.375152 3.221530 2.147717 13.011160 3.913948 43 H 3.347980 7.278396 8.620436 7.726030 5.746741 44 H 7.231677 2.096506 2.143625 12.286289 4.891619 45 H 4.093633 8.313275 9.966607 5.620303 7.049267 46 H 2.434546 6.011829 8.165499 5.639197 4.812425 47 H 5.827073 9.776214 11.615179 3.481898 8.842568 48 H 4.825739 7.930184 10.131786 3.483992 7.206211 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847734 4.481989 17 C 3.535403 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792732 2.523679 3.431083 5.994754 5.372745 22 C 3.902273 4.468622 6.135047 4.768922 2.429588 23 C 5.049089 5.067988 2.784304 5.161343 6.495273 24 C 4.917640 5.528302 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635929 8.274187 6.575665 4.716040 27 C 5.187959 5.823497 7.003829 5.292662 4.105377 28 C 7.332086 7.776338 9.373393 7.633560 5.959291 29 C 6.545844 7.093295 8.268687 6.555608 5.487095 30 C 7.507949 7.980768 9.375655 7.629143 6.285988 31 C 8.879507 9.308893 10.672537 8.926950 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621314 34 H 2.715226 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155428 3.522561 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216872 2.425019 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039706 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942929 2.859629 3.754565 6.230482 5.511267 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778868 8.536790 6.902054 4.844270 46 H 4.531229 5.256143 6.165942 4.509281 3.695567 47 H 8.270659 8.661518 10.351787 8.615397 6.853902 48 H 7.004954 7.550416 8.521518 6.865124 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380240 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406304 4.185168 6.825074 4.135132 4.807214 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711514 1.466544 9.225508 9.080091 25 C 4.523833 4.143238 7.337644 5.119455 4.774758 26 C 9.087278 9.062018 2.503306 10.448240 10.429217 27 C 8.078012 7.488771 2.473294 9.367072 8.854559 28 C 10.277136 10.048694 3.768773 11.628331 11.426187 29 C 9.392926 8.650078 3.749522 10.663391 10.002944 30 C 10.419184 9.869275 4.258906 11.731122 11.237922 31 C 11.761262 11.082830 5.685943 13.057196 12.439423 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117274 4.454049 3.617688 5.440106 5.704797 34 H 2.947995 4.202084 4.637311 4.235026 5.204267 35 H 4.566877 3.786223 4.039133 5.583884 4.947051 36 H 3.394645 2.931277 5.316827 4.169755 3.784816 37 H 4.568004 4.564956 4.303037 5.521083 5.514576 38 H 3.952274 2.851347 4.887865 4.999287 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345664 4.694978 7.053585 4.010646 5.209792 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657549 8.076723 5.859168 5.171164 45 H 9.207910 9.452213 2.733507 10.575129 10.796878 46 H 7.318968 6.535646 2.657482 8.560236 7.886861 47 H 11.204511 11.073746 4.641905 12.566112 12.451272 48 H 9.732074 8.733712 4.614227 10.944528 10.048982 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762314 8.797954 0.000000 24 C 7.878612 2.532867 9.734282 0.000000 25 C 2.085930 7.652771 5.207253 8.105144 0.000000 26 C 8.906061 3.021462 11.032092 1.398743 9.206080 27 C 8.104460 3.763970 9.682245 1.398495 7.992005 28 C 9.983160 4.400940 12.126409 2.417226 10.079496 29 C 9.272700 4.943522 10.907304 2.417659 8.979704 30 C 10.153771 5.204282 12.074623 2.792577 9.980308 31 C 11.406255 6.607971 13.338716 4.219633 11.089688 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240417 3.776882 6.089427 4.642051 3.879259 34 H 2.643290 4.396710 5.189315 5.919765 4.126103 35 H 6.313301 4.840966 5.711882 4.818364 6.491334 36 H 5.974600 5.788530 4.304074 6.340345 6.423942 37 H 6.864767 4.694058 5.912764 5.331799 7.509858 38 H 3.744710 5.587408 5.047727 5.585485 3.223574 39 H 4.672185 7.181952 3.363874 7.314776 4.223443 40 H 4.584988 8.497378 2.156068 9.953552 5.815335 41 H 5.640013 9.352901 2.136455 9.738880 5.285539 42 H 1.077141 6.814434 4.892913 8.220910 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733560 8.715860 1.076988 45 H 9.008594 2.724171 11.278821 2.156087 9.527854 46 H 7.515354 4.023436 8.777900 2.138731 7.299367 47 H 10.822125 5.060440 13.114497 3.397067 10.976560 48 H 9.635770 5.881503 11.055452 3.397677 9.127358 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695715 4.976568 6.799547 6.207688 7.024829 34 H 6.917453 6.425311 8.151057 7.736771 8.517298 35 H 6.166100 4.570940 7.090859 5.750997 6.917338 36 H 7.647263 6.265143 8.686715 7.492904 8.623345 37 H 6.512486 5.468122 7.586732 6.707439 7.675682 38 H 6.887040 5.273259 7.747557 6.349543 7.517238 39 H 8.693803 6.914038 9.572513 7.983130 9.260669 40 H 11.119433 10.201006 12.348091 11.524690 12.538553 41 H 11.113134 9.380836 12.035434 10.449440 11.737702 42 H 9.182981 8.602577 10.339687 9.826437 10.637108 43 H 2.913318 4.307052 4.246294 5.305729 5.284606 44 H 9.819664 8.462263 10.591225 9.341192 10.375242 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341788 3.322685 0.000000 34 H 9.886243 2.565250 1.773227 0.000000 35 H 8.152821 3.051509 4.234174 4.681992 0.000000 36 H 9.892001 2.505140 4.715655 4.516769 1.771068 37 H 8.973413 2.479925 4.891433 4.823013 1.768440 38 H 8.688038 4.021711 2.538033 3.479888 3.448046 39 H 10.405985 4.269858 4.487346 4.652018 3.446338 40 H 13.891139 4.515127 6.118419 4.702040 6.468379 41 H 12.874697 5.757678 6.553065 6.206231 5.492564 42 H 11.936006 4.685964 3.633564 2.541749 6.704955 43 H 6.618126 5.157121 4.593345 5.157133 5.899022 44 H 11.396596 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836612 5.865815 6.895560 6.650224 46 H 4.586521 5.539873 4.524971 5.958774 3.686488 47 H 2.666466 8.938913 7.668180 8.969827 8.116809 48 H 2.667199 8.010817 6.718863 8.293352 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929471 4.789102 0.000000 39 H 3.046411 4.599165 2.390648 0.000000 40 H 4.994806 6.192357 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715909 2.495081 4.285203 42 H 6.209648 6.989639 4.556374 5.338336 4.225052 43 H 6.830802 5.667527 6.562434 8.233631 9.334849 44 H 7.100682 8.264438 3.741266 4.581374 6.583570 45 H 7.981698 6.759213 7.385334 9.195614 11.159094 46 H 5.409118 4.818952 4.404780 5.906559 9.444292 47 H 9.681145 8.514761 8.760341 10.623428 13.249250 48 H 7.714004 7.088259 6.465785 7.962780 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128616 0.000000 43 H 10.391718 7.460986 0.000000 44 H 5.482547 4.154861 9.288145 0.000000 45 H 11.553772 9.165549 2.252272 10.218947 0.000000 46 H 8.366617 8.073677 4.772870 7.742168 4.281011 47 H 13.082169 11.133662 4.696165 11.496051 2.449882 48 H 10.389611 10.275721 6.323410 9.379277 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937968247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539727803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000536 -0.000003482 -0.000002321 2 9 0.000000354 -0.000003690 -0.000000839 3 9 0.000000036 -0.000000319 -0.000001002 4 8 -0.000000212 0.000001721 0.000000463 5 7 -0.000000533 -0.000002097 0.000002979 6 7 0.000000456 0.000000139 -0.000001195 7 7 -0.000001130 -0.000000056 0.000004174 8 7 -0.000001032 -0.000002055 0.000004871 9 7 -0.000000584 0.000005493 0.000000925 10 6 -0.000000292 -0.000000714 0.000000306 11 6 0.000000583 -0.000000630 -0.000002041 12 6 -0.000000176 -0.000002118 0.000001348 13 6 0.000000259 -0.000000256 -0.000000649 14 6 0.000000764 0.000001121 -0.000003145 15 6 0.000000495 -0.000001045 -0.000001725 16 6 0.000000411 -0.000001866 -0.000000793 17 6 0.000000018 0.000001342 0.000000092 18 6 0.000000445 -0.000000531 -0.000001286 19 6 -0.000000176 -0.000002078 -0.000001228 20 6 -0.000000053 0.000001347 -0.000000183 21 6 -0.000000641 -0.000003311 0.000003468 22 6 0.000000515 -0.000002486 -0.000001689 23 6 0.000000661 -0.000000236 -0.000000489 24 6 0.000000054 0.000000625 -0.000000912 25 6 -0.000001509 -0.000000790 0.000005309 26 6 0.000000186 0.000000020 -0.000001021 27 6 -0.000000137 0.000002570 -0.000000076 28 6 -0.000000090 0.000001183 -0.000000383 29 6 -0.000000105 0.000003847 0.000000129 30 6 -0.000000190 0.000003179 0.000000151 31 6 0.000000268 0.000004376 0.000000341 32 1 0.000000746 -0.000001998 -0.000002548 33 1 -0.000000340 -0.000001721 0.000001625 34 1 -0.000000112 -0.000003364 0.000000823 35 1 0.000000580 0.000002333 -0.000002742 36 1 0.000000756 0.000001313 -0.000003482 37 1 0.000001150 0.000000739 -0.000004700 38 1 -0.000000454 0.000001508 0.000001910 39 1 -0.000000173 0.000002604 0.000000324 40 1 0.000000504 -0.000003332 -0.000001300 41 1 -0.000000090 0.000002693 0.000000032 42 1 -0.000000772 -0.000004588 0.000003249 43 1 0.000000489 -0.000003426 -0.000001644 44 1 -0.000001617 0.000000328 0.000006465 45 1 0.000000336 -0.000001495 -0.000001154 46 1 -0.000000033 0.000003134 -0.000000377 47 1 0.000000106 0.000000701 -0.000000434 48 1 -0.000000255 0.000005370 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006465 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000088 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= 6.82D-12 DEPred=-2.77D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.79063656D-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: 0.48866 0.51134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002713 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 -0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 -0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 -0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 -0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 -0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12503 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 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D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.334335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575600 2.602847 2 9 0 -3.555522 -0.939195 1.736266 3 9 0 -6.925957 -0.954090 -1.501477 4 8 0 -0.782203 0.310132 -1.217511 5 7 0 -2.177662 1.986195 0.806230 6 7 0 1.561673 -1.046290 0.238712 7 7 0 -1.968574 2.726223 -0.303394 8 7 0 -3.789727 3.459423 0.799822 9 7 0 8.652806 0.785399 -1.743774 10 6 0 -1.501965 -0.187022 -0.117408 11 6 0 -0.865045 -1.549576 0.272173 12 6 0 -1.371994 0.812381 1.051564 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773326 -2.476918 -0.936293 15 6 0 0.490030 -1.368823 0.889343 16 6 0 -3.929121 -0.765146 0.447857 17 6 0 -3.408109 -0.224615 -1.795766 18 6 0 2.653996 -0.937604 1.067526 19 6 0 -5.261122 -0.958811 0.142354 20 6 0 -4.735914 -0.409051 -2.155706 21 6 0 -3.272564 2.426767 1.439570 22 6 0 2.394061 -1.187726 2.387598 23 6 0 -5.639508 -0.773206 -1.175258 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960302 3.596859 -0.258806 26 6 0 5.119909 -0.547983 1.251934 27 6 0 4.023267 -0.240658 -0.870654 28 6 0 6.329638 -0.198284 0.684504 29 6 0 5.228533 0.109759 -1.449159 30 6 0 6.390544 0.133373 -0.673019 31 6 0 7.638637 0.493291 -1.263964 32 1 0 -1.521600 -1.989185 1.023955 33 1 0 -0.327888 1.109793 1.131714 34 1 0 -1.694869 0.379524 1.993343 35 1 0 -0.095317 -2.053752 -1.672942 36 1 0 -1.753106 -2.610050 -1.391960 37 1 0 -0.396281 -3.451828 -0.632660 38 1 0 -1.016350 1.248811 -1.307197 39 1 0 -2.679269 0.054705 -2.541714 40 1 0 -5.972493 -1.239938 0.903182 41 1 0 -5.070490 -0.274793 -3.173318 42 1 0 -3.641621 1.975395 2.345271 43 1 0 3.068412 -1.165629 3.226096 44 1 0 -3.080711 4.355177 -1.014027 45 1 0 5.090457 -0.809667 2.300143 46 1 0 3.118779 -0.260798 -1.459947 47 1 0 7.229062 -0.182773 1.282648 48 1 0 5.277267 0.366158 -2.497545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943235 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074772 4.847749 7 N 5.856302 4.484853 6.289337 2.842637 1.350046 8 N 7.009574 4.503290 5.883112 4.799257 2.183849 9 N 9.330413 12.811251 15.677448 9.461619 11.191222 10 C 3.789585 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546221 2.881775 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153044 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653476 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786592 3.390839 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032798 5.785772 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617694 11.062504 5.106274 6.648243 25 C 6.974706 4.991030 6.162936 4.057808 2.083522 26 C 4.695919 8.697742 12.363215 6.455188 7.737910 27 C 4.961597 8.044999 10.990561 4.849353 6.798700 28 C 6.066681 9.968527 13.455874 7.379324 8.784128 29 C 6.276376 9.402491 12.201071 6.018535 7.966148 30 C 6.750103 10.289766 13.386491 7.195556 8.890179 31 C 8.173335 11.677439 14.638263 8.422960 10.142691 32 H 2.790243 2.397228 6.054445 3.295108 4.035030 33 H 3.243316 3.870588 7.397826 2.522839 2.072603 34 H 3.182730 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920715 2.503433 5.177222 36 H 4.821981 3.978223 5.432549 3.082295 5.112510 37 H 3.909377 4.680378 7.044871 3.826660 5.900493 38 H 5.133779 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646895 2.978781 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062240 6.581112 44 H 7.928744 5.984975 6.573572 4.656923 3.121043 45 H 4.426279 8.665315 12.604261 6.936569 7.929324 46 H 4.887390 7.431169 10.068719 3.949987 6.183593 47 H 6.765479 10.820591 14.446828 8.406790 9.665291 48 H 7.096327 9.881663 12.314784 6.193449 8.313568 6 7 8 9 10 6 N 0.000000 7 N 5.195034 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892897 12.978324 0.000000 10 C 3.201725 2.956233 4.401333 10.330056 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566762 2.419630 3.593833 10.407270 1.543436 13 C 4.633330 3.283987 4.146960 11.748507 1.526391 14 C 2.979858 5.376045 6.881346 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501963 4.074037 4.241496 12.865159 2.558287 17 C 5.432586 3.606506 4.522703 12.103244 2.540017 18 C 1.375469 6.055675 7.805579 6.845281 4.386280 19 C 6.824036 4.961758 4.702984 14.149103 3.846347 20 C 6.767489 4.573748 4.959385 13.448205 3.829148 21 C 6.072399 2.197268 1.320271 12.451595 3.520099 22 C 2.308807 6.449265 7.896599 7.754569 4.738723 23 C 7.343766 5.146058 5.023722 14.388283 4.310675 24 C 2.447193 6.821727 8.732742 5.378979 5.498705 25 C 6.500355 1.320424 1.351861 12.040503 4.057647 26 C 3.733091 7.961536 9.779842 4.820118 6.771603 27 C 2.817654 6.710165 8.804769 4.821594 5.576598 28 C 4.863263 8.853756 10.760746 3.501610 7.872560 29 C 4.198954 7.743191 9.879634 3.502704 6.867404 30 C 5.053796 8.759814 10.810633 2.586403 7.918527 31 C 6.446536 9.909954 11.986019 1.159346 9.237317 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002763 2.713712 4.197052 9.435386 2.149534 34 H 3.964435 3.294982 3.911355 11.009321 2.193959 35 H 2.723053 5.313465 7.082254 9.197579 2.807672 36 H 4.011508 5.450433 6.766848 10.951522 2.749294 37 H 3.221721 6.383481 7.831530 10.053588 3.485251 38 H 3.782000 2.024129 4.125282 9.690094 1.926924 39 H 5.189272 3.556990 4.898069 11.383609 2.705870 40 H 7.565890 5.763474 5.182581 15.000258 4.704876 41 H 7.498183 5.183093 5.600943 13.838225 4.699006 42 H 6.375142 3.221530 2.147717 13.011122 3.913945 43 H 3.347980 7.278395 8.620440 7.726032 5.746742 44 H 7.231661 2.096506 2.143625 12.286222 4.891619 45 H 4.093630 8.313293 9.966633 5.620305 7.049275 46 H 2.434546 6.011744 8.165418 5.639197 4.812393 47 H 5.827071 9.776210 11.615181 3.481900 8.842568 48 H 4.825738 7.930096 10.131698 3.483991 7.206182 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528286 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635928 8.274186 6.575663 4.716039 27 C 5.187958 5.823457 7.003811 5.292681 4.105375 28 C 7.332084 7.776330 9.373389 7.633561 5.959290 29 C 6.545843 7.093254 8.268668 6.555626 5.487094 30 C 7.507948 7.980742 9.375643 7.629153 6.285987 31 C 8.879506 9.308865 10.672523 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039705 3.415712 5.652002 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778884 8.536796 6.902043 4.844269 46 H 4.531229 5.256086 6.165916 4.509310 3.695565 47 H 8.270658 8.661519 10.351787 8.615394 6.853901 48 H 7.004953 7.550362 8.521493 6.865149 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185164 6.825065 4.135126 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080085 25 C 4.523833 4.143240 7.337632 5.119456 4.774760 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077996 7.488754 2.473293 9.367059 8.854544 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392909 8.650060 3.749522 10.663377 10.002928 30 C 10.419174 9.869262 4.258906 11.731113 11.237911 31 C 11.761250 11.082816 5.685944 13.057186 12.439410 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637304 4.235027 5.204268 35 H 4.566874 3.786215 4.039142 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053580 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884445 9.510190 44 H 5.392088 4.657553 8.076710 5.859171 5.171169 45 H 9.207917 9.452217 2.733507 10.575135 10.796881 46 H 7.318946 6.535622 2.657481 8.560217 7.886840 47 H 11.204511 11.073744 4.641905 12.566113 12.451270 48 H 9.732051 8.733686 4.614226 10.944508 10.048960 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878593 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207254 8.105118 0.000000 26 C 8.906062 3.021464 11.032091 1.398743 9.206077 27 C 8.104409 3.763968 9.682231 1.398494 7.991941 28 C 9.983151 4.400941 12.126405 2.417226 10.079480 29 C 9.272644 4.943521 10.907289 2.417659 8.979634 30 C 10.153736 5.204282 12.074613 2.792577 9.980262 31 C 11.406215 6.607972 13.338704 4.219634 11.089634 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642030 3.879259 34 H 2.643291 4.396711 5.189316 5.919751 4.126104 35 H 6.313293 4.840970 5.711877 4.818376 6.491326 36 H 5.974599 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694053 5.912770 5.331805 7.509857 38 H 3.744704 5.587408 5.047728 5.585469 3.223569 39 H 4.672183 7.181952 3.363874 7.314768 4.223446 40 H 4.584981 8.497379 2.156068 9.953548 5.815335 41 H 5.640009 9.352901 2.136455 9.738874 5.285543 42 H 1.077141 6.814440 4.892902 8.220896 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501056 5.733564 8.715833 1.076988 45 H 9.008619 2.724175 11.278825 2.156086 9.527876 46 H 7.515282 4.023433 8.777881 2.138731 7.299280 47 H 10.822129 5.060442 13.114496 3.397067 10.976558 48 H 9.635694 5.881502 11.055432 3.397677 9.127263 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976519 6.799537 6.207639 7.024798 34 H 6.917453 6.425277 8.151051 7.736736 8.517276 35 H 6.166102 4.570964 7.090864 5.751020 6.917352 36 H 7.647262 6.265162 8.686717 7.492924 8.623357 37 H 6.512477 5.468149 7.586729 6.707466 7.675695 38 H 6.887038 5.273218 7.747547 6.349500 7.517211 39 H 8.693801 6.914020 9.572507 7.983110 9.260655 40 H 11.119434 10.200994 12.348088 11.524677 12.538544 41 H 11.113132 9.380823 12.035429 10.449425 11.737692 42 H 9.182986 8.602533 10.339682 9.826389 10.637079 43 H 2.913321 4.307050 4.246297 5.305728 5.284606 44 H 9.819660 8.462195 10.591207 9.341116 10.375191 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341754 3.322684 0.000000 34 H 9.886219 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973428 2.479928 4.891429 4.823016 1.768440 38 H 8.688008 4.021712 2.538029 3.479886 3.448042 39 H 10.405969 4.269857 4.487346 4.652020 3.446326 40 H 13.891129 4.515131 6.118418 4.702040 6.468377 41 H 12.874685 5.757678 6.553065 6.206233 5.492556 42 H 11.935972 4.685964 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593347 5.157134 5.899027 44 H 11.396537 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836609 5.865835 6.895575 6.650219 46 H 4.586522 5.539874 4.524902 5.958727 3.686524 47 H 2.666467 8.938912 7.668181 8.969828 8.116810 48 H 2.667200 8.010818 6.718800 8.293307 5.949840 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225039 43 H 6.830800 5.667522 6.562435 8.233632 9.334850 44 H 7.100687 8.264437 3.741262 4.581380 6.583571 45 H 7.981689 6.759190 7.385346 9.195617 11.159100 46 H 5.409146 4.818995 4.404718 5.906532 9.444274 47 H 9.681143 8.514751 8.760339 10.623425 13.249251 48 H 7.714031 7.088298 6.465727 7.962753 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460994 0.000000 44 H 5.482553 4.154861 9.288146 0.000000 45 H 11.553775 9.165577 2.252280 10.218969 0.000000 46 H 8.366598 8.073614 4.772866 7.742076 4.281010 47 H 13.082166 11.133670 4.696169 11.496048 2.449882 48 H 10.389590 10.275655 6.323408 9.379173 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946281684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548041154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2431 925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000626 -0.000003389 -0.000002111 2 9 0.000000358 -0.000003660 -0.000001062 3 9 0.000000225 -0.000000295 -0.000000907 4 8 -0.000000194 0.000001446 0.000000602 5 7 -0.000000821 -0.000001829 0.000003089 6 7 0.000000320 0.000000186 -0.000001425 7 7 -0.000000933 -0.000000262 0.000004002 8 7 -0.000001236 -0.000002534 0.000005291 9 7 -0.000000376 0.000005427 0.000000878 10 6 0.000000032 -0.000000349 -0.000000065 11 6 0.000000508 -0.000000703 -0.000002012 12 6 -0.000000264 -0.000001980 0.000001353 13 6 0.000000062 -0.000000355 -0.000000274 14 6 0.000000786 0.000001049 -0.000003302 15 6 0.000000482 -0.000001071 -0.000001766 16 6 0.000000268 -0.000001995 -0.000000730 17 6 -0.000000021 0.000001343 -0.000000030 18 6 0.000000319 -0.000000571 -0.000001297 19 6 0.000000324 -0.000002028 -0.000000956 20 6 0.000000032 0.000001390 -0.000000253 21 6 -0.000000795 -0.000003150 0.000003679 22 6 0.000000447 -0.000002541 -0.000001565 23 6 0.000000154 -0.000000310 -0.000000703 24 6 0.000000221 0.000000695 -0.000000844 25 6 -0.000001228 -0.000000662 0.000005253 26 6 0.000000227 0.000000021 -0.000000816 27 6 0.000000037 0.000002615 -0.000000405 28 6 0.000000058 0.000001249 -0.000000453 29 6 -0.000000073 0.000003828 0.000000111 30 6 -0.000000106 0.000003164 0.000000011 31 6 -0.000000342 0.000004394 0.000000555 32 1 0.000000695 -0.000001967 -0.000002578 33 1 -0.000000370 -0.000001703 0.000001708 34 1 -0.000000081 -0.000003377 0.000000740 35 1 0.000000598 0.000002309 -0.000002727 36 1 0.000000809 0.000001343 -0.000003443 37 1 0.000001131 0.000000749 -0.000004681 38 1 -0.000000521 0.000001467 0.000001940 39 1 -0.000000162 0.000002638 0.000000334 40 1 0.000000432 -0.000003339 -0.000001345 41 1 -0.000000078 0.000002696 -0.000000029 42 1 -0.000000599 -0.000004523 0.000003012 43 1 0.000000513 -0.000003466 -0.000001618 44 1 -0.000001594 0.000000381 0.000006358 45 1 0.000000337 -0.000001457 -0.000001206 46 1 -0.000000012 0.000003111 -0.000000354 47 1 0.000000080 0.000000708 -0.000000410 48 1 -0.000000272 0.000005307 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 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= 2.96D-11 DEPred=-2.33D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.00434250D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 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0.00000 -0.00001 -0.00001 -2.27321 D66 0.87611 -0.00000 0.00000 -0.00001 -0.00001 0.87609 D67 -0.18247 -0.00000 0.00000 -0.00001 -0.00001 -0.18248 D68 2.96683 -0.00000 0.00000 -0.00001 -0.00001 2.96682 D69 0.00612 -0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 -0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05220 -0.00000 0.00000 -0.00003 -0.00003 -3.05223 D90 0.08929 -0.00000 0.00000 -0.00003 -0.00003 0.08926 D91 0.09313 -0.00000 0.00000 -0.00003 -0.00003 0.09310 D92 -3.04857 -0.00000 0.00000 -0.00003 -0.00003 -3.04860 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-6.085183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575581 2.602845 2 9 0 -3.555522 -0.939211 1.736259 3 9 0 -6.925954 -0.954098 -1.501487 4 8 0 -0.782206 0.310149 -1.217505 5 7 0 -2.177676 1.986195 0.806244 6 7 0 1.561677 -1.046284 0.238707 7 7 0 -1.968591 2.726229 -0.303376 8 7 0 -3.789747 3.459416 0.799845 9 7 0 8.652823 0.785357 -1.743778 10 6 0 -1.501967 -0.187014 -0.117407 11 6 0 -0.865042 -1.549567 0.272168 12 6 0 -1.372003 0.812383 1.051571 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773319 -2.476903 -0.936303 15 6 0 0.490033 -1.368814 0.889339 16 6 0 -3.929121 -0.765154 0.447851 17 6 0 -3.408110 -0.224603 -1.795767 18 6 0 2.653998 -0.937595 1.067522 19 6 0 -5.261120 -0.958824 0.142346 20 6 0 -4.735913 -0.409042 -2.155709 21 6 0 -3.272580 2.426758 1.439587 22 6 0 2.394062 -1.187710 2.387596 23 6 0 -5.639506 -0.773211 -1.175266 24 6 0 3.949914 -0.572970 0.485799 25 6 0 -2.960323 3.596861 -0.258783 26 6 0 5.119906 -0.547947 1.251941 27 6 0 4.023282 -0.240702 -0.870668 28 6 0 6.329638 -0.198259 0.684510 29 6 0 5.228551 0.109704 -1.449174 30 6 0 6.390555 0.133353 -0.673023 31 6 0 7.638651 0.493259 -1.263969 32 1 0 -1.521596 -1.989183 1.023947 33 1 0 -0.327898 1.109800 1.131726 34 1 0 -1.694878 0.379518 1.993347 35 1 0 -0.095309 -2.053732 -1.672948 36 1 0 -1.753098 -2.610033 -1.391973 37 1 0 -0.396274 -3.451814 -0.632675 38 1 0 -1.016357 1.248827 -1.307187 39 1 0 -2.679271 0.054727 -2.541711 40 1 0 -5.972491 -1.239961 0.903170 41 1 0 -5.070489 -0.274779 -3.173321 42 1 0 -3.641634 1.975380 2.345286 43 1 0 3.068412 -1.165613 3.226094 44 1 0 -3.080735 4.355182 -1.014000 45 1 0 5.090447 -0.809594 2.300159 46 1 0 3.118800 -0.260868 -1.459969 47 1 0 7.229057 -0.182720 1.282662 48 1 0 5.277294 0.366069 -2.497568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524671 4.239919 6.278902 0.000000 5 N 4.943223 3.364727 6.042937 2.975236 0.000000 6 N 2.557741 5.332903 8.664678 3.074776 4.847761 7 N 5.856291 4.484854 6.289334 2.842638 1.350046 8 N 7.009562 4.503293 5.883113 4.799259 2.183849 9 N 9.330413 12.811264 15.677458 9.461635 11.191261 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546210 2.881776 6.362777 2.397668 1.444690 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153040 6.363434 2.801216 4.992788 15 C 1.744155 4.155520 7.802878 2.979312 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311115 5.653485 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786580 3.390843 5.781630 4.212142 1.339416 22 C 1.711089 5.990287 10.101596 5.032794 5.785770 23 C 7.458875 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617700 11.062508 5.106281 6.648261 25 C 6.974695 4.991032 6.162935 4.057810 2.083522 26 C 4.695918 8.697742 12.363215 6.455185 7.737909 27 C 4.961599 8.045015 10.990571 4.849376 6.798749 28 C 6.066681 9.968529 13.455876 7.379327 8.784136 29 C 6.276377 9.402507 12.201082 6.018558 7.966199 30 C 6.750103 10.289776 13.386498 7.195569 8.890210 31 C 8.173335 11.677450 14.638271 8.422975 10.142727 32 H 2.790245 2.397224 6.054445 3.295108 4.035030 33 H 3.243303 3.870589 7.397826 2.522841 2.072603 34 H 3.182720 2.295025 6.430907 3.338766 2.055168 35 H 4.383063 4.983766 6.920716 2.503435 5.177225 36 H 4.821986 3.978218 5.432546 3.082294 5.112508 37 H 3.909387 4.680371 7.044867 3.826661 5.900493 38 H 5.133771 4.527410 6.309831 0.971590 2.521699 39 H 6.389511 4.478477 4.487106 2.327578 3.897559 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180788 2.588292 4.749392 5.414545 42 H 5.646883 2.978787 5.845191 4.862387 2.124133 43 H 2.443595 6.793185 11.058124 6.062236 6.581110 44 H 7.928733 5.984977 6.573569 4.656925 3.121042 45 H 4.426277 8.665308 12.604257 6.936558 7.929302 46 H 4.887393 7.431191 10.068733 3.950024 6.183661 47 H 6.765477 10.820590 14.446828 8.406788 9.665288 48 H 7.096329 9.881684 12.314799 6.193482 8.313636 6 7 8 9 10 6 N 0.000000 7 N 5.195046 0.000000 8 N 7.018116 2.251947 0.000000 9 N 7.587457 10.892942 12.978373 0.000000 10 C 3.201730 2.956233 4.401334 10.330070 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566773 2.419629 3.593833 10.407298 1.543436 13 C 4.633334 3.283985 4.146960 11.748520 1.526391 14 C 2.979853 5.376045 6.881347 10.007323 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501966 4.074037 4.241499 12.865171 2.558287 17 C 5.432589 3.606502 4.522703 12.103257 2.540017 18 C 1.375469 6.055684 7.805589 6.845281 4.386283 19 C 6.824038 4.961757 4.702986 14.149114 3.846348 20 C 6.767491 4.573744 4.959385 13.448216 3.829148 21 C 6.072411 2.197268 1.320270 12.451636 3.520100 22 C 2.308807 6.449263 7.896596 7.754568 4.738721 23 C 7.343768 5.146056 5.023723 14.388294 4.310675 24 C 2.447194 6.821746 8.732762 5.378979 5.498712 25 C 6.500367 1.320424 1.351861 12.040553 4.057647 26 C 3.733093 7.961535 9.779840 4.820117 6.771602 27 C 2.817655 6.710220 8.804823 4.821593 5.576618 28 C 4.863265 8.853765 10.760755 3.501610 7.872563 29 C 4.198954 7.743250 9.879694 3.502704 6.867425 30 C 5.053797 8.759850 10.810670 2.586403 7.918539 31 C 6.446537 9.909995 11.986063 1.159346 9.237331 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002778 2.713713 4.197051 9.435419 2.149534 34 H 3.964445 3.294982 3.911354 11.009346 2.193959 35 H 2.723046 5.313469 7.082258 9.197568 2.807674 36 H 4.011503 5.450430 6.766847 10.951512 2.749292 37 H 3.221715 6.383482 7.831530 10.053572 3.485251 38 H 3.782008 2.024131 4.125285 9.690121 1.926924 39 H 5.189276 3.556984 4.898067 11.383622 2.705870 40 H 7.565891 5.763474 5.182585 15.000269 4.704876 41 H 7.498184 5.183088 5.600942 13.838235 4.699006 42 H 6.375153 3.221530 2.147717 13.011159 3.913946 43 H 3.347980 7.278392 8.620436 7.726031 5.746740 44 H 7.231674 2.096506 2.143625 12.286277 4.891619 45 H 4.093633 8.313270 9.966606 5.620304 7.049267 46 H 2.434545 6.011822 8.165494 5.639197 4.812423 47 H 5.827073 9.776207 11.615176 3.481899 8.842567 48 H 4.825738 7.930176 10.131780 3.483992 7.206209 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571227 4.869756 18 C 3.659336 4.389916 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858848 5.813936 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431081 5.994752 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495274 24 C 4.917640 5.528301 6.988332 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635928 8.274186 6.575666 4.716040 27 C 5.187959 5.823495 7.003827 5.292664 4.105376 28 C 7.332086 7.776337 9.373391 7.633561 5.959291 29 C 6.545844 7.093293 8.268685 6.555610 5.487095 30 C 7.507949 7.980766 9.375653 7.629145 6.285988 31 C 8.879507 9.308891 10.672535 8.926952 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151777 4.155427 3.522557 1.086930 2.716073 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216873 2.425018 2.681649 3.752025 3.734432 39 H 3.712559 3.898034 2.124242 3.552342 4.882935 40 H 5.155585 5.039705 3.415712 5.651998 6.463823 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754561 6.230480 5.511268 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778868 8.536789 6.902055 4.844270 46 H 4.531229 5.256141 6.165940 4.509283 3.695566 47 H 8.270659 8.661516 10.351786 8.615399 6.853902 48 H 7.004954 7.550413 8.521516 6.865126 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185164 6.825074 4.135129 4.807209 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711512 1.466544 9.225508 9.080090 25 C 4.523834 4.143237 7.337641 5.119456 4.774757 26 C 9.087278 9.062016 2.503306 10.448240 10.429216 27 C 8.078010 7.488769 2.473293 9.367071 8.854556 28 C 10.277135 10.048692 3.768772 11.628331 11.426185 29 C 9.392924 8.650075 3.749522 10.663390 10.002941 30 C 10.419183 9.869272 4.258907 11.731121 11.237920 31 C 11.761261 11.082827 5.685944 13.057195 12.439420 32 H 2.761577 3.824064 4.306196 3.977801 4.789456 33 H 4.117273 4.454049 3.617686 5.440106 5.704797 34 H 2.947995 4.202084 4.637312 4.235027 5.204267 35 H 4.566874 3.786218 4.039137 5.583880 4.947046 36 H 3.394644 2.931279 5.316828 4.169754 3.784817 37 H 4.568007 4.564957 4.303036 5.521085 5.514577 38 H 3.952274 2.851349 4.887862 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345659 4.694974 7.053587 4.010640 5.209786 43 H 7.539527 8.249238 2.209788 8.884445 9.510189 44 H 5.392088 4.657550 8.076720 5.859170 5.171165 45 H 9.207911 9.452211 2.733507 10.575130 10.796877 46 H 7.318966 6.535643 2.657482 8.560234 7.886858 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732072 8.733708 4.614226 10.944526 10.048978 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878611 2.532867 9.734281 0.000000 25 C 2.085930 7.652769 5.207253 8.105139 0.000000 26 C 8.906060 3.021463 11.032091 1.398743 9.206076 27 C 8.104457 3.763969 9.682243 1.398495 7.991998 28 C 9.983158 4.400940 12.126407 2.417226 10.079490 29 C 9.272697 4.943522 10.907302 2.417659 8.979697 30 C 10.153768 5.204282 12.074621 2.792577 9.980301 31 C 11.406252 6.607972 13.338713 4.219634 11.089680 32 H 4.768568 4.223065 4.824138 5.677384 5.909248 33 H 3.240418 3.776881 6.089427 4.642049 3.879259 34 H 2.643290 4.396711 5.189315 5.919764 4.126104 35 H 6.313297 4.840969 5.711878 4.818369 6.491330 36 H 5.974599 5.788530 4.304074 6.340347 6.423943 37 H 6.864766 4.694057 5.912767 5.331798 7.509857 38 H 3.744707 5.587405 5.047727 5.585481 3.223572 39 H 4.672182 7.181951 3.363874 7.314773 4.223442 40 H 4.584985 8.497380 2.156068 9.953553 5.815336 41 H 5.640009 9.352901 2.136455 9.738878 5.285539 42 H 1.077141 6.814437 4.892906 8.220911 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501054 5.733562 8.715854 1.076988 45 H 9.008595 2.724172 11.278821 2.156087 9.527850 46 H 7.515351 4.023436 8.777897 2.138731 7.299360 47 H 10.822124 5.060440 13.114496 3.397067 10.976554 48 H 9.635765 5.881503 11.055449 3.397677 9.127349 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695713 4.976566 6.799545 6.207685 7.024826 34 H 6.917453 6.425310 8.151057 7.736770 8.517297 35 H 6.166104 4.570944 7.090863 5.751002 6.917342 36 H 7.647265 6.265146 8.686717 7.492908 8.623348 37 H 6.512485 5.468122 7.586731 6.707439 7.675682 38 H 6.887036 5.273254 7.747552 6.349538 7.517233 39 H 8.693801 6.914035 9.572510 7.983126 9.260665 40 H 11.119434 10.201005 12.348091 11.524689 12.538552 41 H 11.113132 9.380834 12.035431 10.449437 11.737699 42 H 9.182983 8.602576 10.339688 9.826436 10.637108 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819658 8.462255 10.591218 9.341183 10.375233 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341785 3.322684 0.000000 34 H 9.886243 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234174 4.681992 0.000000 36 H 9.892004 2.505138 4.715656 4.516769 1.771068 37 H 8.973413 2.479926 4.891432 4.823014 1.768440 38 H 8.688033 4.021712 2.538031 3.479887 3.448044 39 H 10.405981 4.269859 4.487346 4.652018 3.446332 40 H 13.891139 4.515129 6.118419 4.702040 6.468375 41 H 12.874694 5.757680 6.553064 6.206232 5.492559 42 H 11.936005 4.685964 3.633566 2.541750 6.704951 43 H 6.618127 5.157121 4.593343 5.157133 5.899026 44 H 11.396586 6.843619 4.766001 5.174035 7.100787 45 H 4.570971 6.836612 5.865814 6.895560 6.650228 46 H 4.586521 5.539873 4.524968 5.958773 3.686492 47 H 2.666466 8.938913 7.668178 8.969826 8.116813 48 H 2.667200 8.010816 6.718860 8.293351 5.949815 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789102 0.000000 39 H 3.046414 4.599165 2.390650 0.000000 40 H 4.994804 6.192360 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209645 6.989638 4.556371 5.338332 4.225046 43 H 6.830802 5.667527 6.562431 8.233630 9.334851 44 H 7.100684 8.264438 3.741264 4.581375 6.583572 45 H 7.981700 6.759212 7.385330 9.195612 11.159095 46 H 5.409121 4.818952 4.404775 5.906555 9.444291 47 H 9.681148 8.514761 8.760336 10.623425 13.249251 48 H 7.714008 7.088259 6.465779 7.962776 11.861788 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391718 7.460990 0.000000 44 H 5.482548 4.154861 9.288142 0.000000 45 H 11.553771 9.165553 2.252273 10.218943 0.000000 46 H 8.366613 8.073675 4.772870 7.742160 4.281011 47 H 13.082166 11.133664 4.696166 11.496044 2.449882 48 H 10.389607 10.275718 6.323410 9.379267 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939512656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541272179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003441 -0.000002248 2 9 0.000000370 -0.000003678 -0.000000885 3 9 0.000000113 -0.000000308 -0.000000953 4 8 -0.000000228 0.000001588 0.000000539 5 7 -0.000000530 -0.000001949 0.000002870 6 7 0.000000368 0.000000150 -0.000001304 7 7 -0.000001149 -0.000000143 0.000004160 8 7 -0.000001184 -0.000002168 0.000004982 9 7 -0.000000404 0.000005494 0.000000863 10 6 -0.000000148 -0.000000561 0.000000161 11 6 0.000000583 -0.000000638 -0.000002027 12 6 -0.000000232 -0.000002049 0.000001355 13 6 0.000000195 -0.000000292 -0.000000531 14 6 0.000000774 0.000001094 -0.000003219 15 6 0.000000460 -0.000001061 -0.000001734 16 6 0.000000369 -0.000001915 -0.000000818 17 6 -0.000000007 0.000001329 0.000000064 18 6 0.000000423 -0.000000531 -0.000001275 19 6 0.000000006 -0.000002056 -0.000001107 20 6 -0.000000008 0.000001361 -0.000000195 21 6 -0.000000715 -0.000003263 0.000003628 22 6 0.000000499 -0.000002519 -0.000001647 23 6 0.000000462 -0.000000253 -0.000000619 24 6 0.000000124 0.000000648 -0.000000851 25 6 -0.000001275 -0.000000819 0.000005305 26 6 0.000000249 0.000000014 -0.000000951 27 6 -0.000000062 0.000002603 -0.000000235 28 6 -0.000000013 0.000001229 -0.000000542 29 6 0.000000025 0.000003875 0.000000165 30 6 -0.000000018 0.000003204 0.000000083 31 6 -0.000000328 0.000004291 0.000000583 32 1 0.000000720 -0.000001985 -0.000002564 33 1 -0.000000376 -0.000001714 0.000001664 34 1 -0.000000096 -0.000003366 0.000000789 35 1 0.000000583 0.000002316 -0.000002732 36 1 0.000000781 0.000001325 -0.000003466 37 1 0.000001143 0.000000740 -0.000004692 38 1 -0.000000480 0.000001495 0.000001920 39 1 -0.000000179 0.000002606 0.000000332 40 1 0.000000465 -0.000003331 -0.000001313 41 1 -0.000000080 0.000002688 0.000000009 42 1 -0.000000717 -0.000004581 0.000003200 43 1 0.000000501 -0.000003449 -0.000001630 44 1 -0.000001617 0.000000344 0.000006428 45 1 0.000000334 -0.000001510 -0.000001185 46 1 -0.000000038 0.000003147 -0.000000368 47 1 0.000000057 0.000000674 -0.000000437 48 1 -0.000000287 0.000005363 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006428 RMS 0.000001939 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 0.000000066 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= -6.09D-11 DEPred=-6.09D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.09240760D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007208 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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-0.00001 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12926 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00001 0.00001 -2.97827 D34 -0.82584 0.00000 0.00000 0.00001 0.00001 -0.82583 D35 1.22413 0.00000 0.00000 0.00001 0.00001 1.22413 D36 1.17781 -0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03713 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95368 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12747 0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97146 0.00000 0.00000 -0.00001 -0.00001 -0.97147 D56 -3.06655 0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05008 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00003 0.00003 1.84896 D64 -1.28495 0.00000 0.00000 0.00003 0.00003 -1.28492 D65 -2.27321 0.00000 0.00000 0.00003 0.00003 -2.27317 D66 0.87609 0.00000 0.00000 0.00003 0.00003 0.87613 D67 -0.18248 0.00000 0.00000 0.00003 0.00003 -0.18245 D68 2.96682 0.00000 0.00000 0.00003 0.00003 2.96685 D69 0.00612 0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 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0.00000 0.00001 0.00001 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000472 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.804641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575636 2.602851 2 9 0 -3.555520 -0.939162 1.736277 3 9 0 -6.925963 -0.954073 -1.501459 4 8 0 -0.782200 0.310101 -1.217522 5 7 0 -2.177635 1.986196 0.806204 6 7 0 1.561667 -1.046300 0.238719 7 7 0 -1.968541 2.726212 -0.303427 8 7 0 -3.789689 3.459436 0.799781 9 7 0 8.652775 0.785476 -1.743765 10 6 0 -1.501962 -0.187038 -0.117411 11 6 0 -0.865050 -1.549592 0.272182 12 6 0 -1.371978 0.812377 1.051549 13 6 0 -2.968243 -0.396574 -0.486170 14 6 0 -0.773340 -2.476946 -0.936275 15 6 0 0.490026 -1.368842 0.889350 16 6 0 -3.929121 -0.765129 0.447867 17 6 0 -3.408108 -0.224637 -1.795766 18 6 0 2.653991 -0.937620 1.067532 19 6 0 -5.261125 -0.958786 0.142370 20 6 0 -4.735915 -0.409066 -2.155699 21 6 0 -3.272535 2.426782 1.439539 22 6 0 2.394060 -1.187756 2.387603 23 6 0 -5.639511 -0.773197 -1.175245 24 6 0 3.949900 -0.572972 0.485809 25 6 0 -2.960263 3.596855 -0.258849 26 6 0 5.119912 -0.548046 1.251922 27 6 0 4.023239 -0.240580 -0.870629 28 6 0 6.329636 -0.198327 0.684494 29 6 0 5.228500 0.109856 -1.449133 30 6 0 6.390525 0.133410 -0.673010 31 6 0 7.638612 0.493349 -1.263954 32 1 0 -1.521608 -1.989190 1.023969 33 1 0 -0.327868 1.109780 1.131690 34 1 0 -1.694853 0.379535 1.993335 35 1 0 -0.095336 -2.053787 -1.672933 36 1 0 -1.753123 -2.610082 -1.391935 37 1 0 -0.396293 -3.451853 -0.632636 38 1 0 -1.016337 1.248782 -1.307214 39 1 0 -2.679267 0.054663 -2.541719 40 1 0 -5.972497 -1.239895 0.903204 41 1 0 -5.070493 -0.274820 -3.173312 42 1 0 -3.641597 1.975422 2.345244 43 1 0 3.068412 -1.165660 3.226100 44 1 0 -3.080666 4.355167 -1.014077 45 1 0 5.090475 -0.809796 2.300116 46 1 0 3.118741 -0.260675 -1.459908 47 1 0 7.229071 -0.182864 1.282623 48 1 0 5.277220 0.366319 -2.497504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429470 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524691 4.239917 6.278900 0.000000 5 N 4.943256 3.364718 6.042939 2.975231 0.000000 6 N 2.557740 5.332895 8.664675 3.074764 4.847726 7 N 5.856323 4.484849 6.289341 2.842634 1.350046 8 N 7.009597 4.503280 5.883110 4.799251 2.183849 9 N 9.330413 12.811227 15.677430 9.461588 11.191150 10 C 3.789595 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123272 6.343115 2.384227 3.809180 12 C 3.546240 2.881770 6.362778 2.397666 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823629 14 C 3.953787 4.153052 6.363438 2.801216 4.992786 15 C 1.744154 4.155521 7.802877 2.979315 4.287145 16 C 5.207238 1.352726 3.580033 3.719241 3.281142 17 C 6.196132 3.606606 3.604718 2.741479 3.629338 18 C 2.534165 6.245418 9.918442 4.311111 5.653459 19 C 6.516567 2.334526 2.339633 4.849758 4.315264 20 C 7.348909 4.101441 2.349760 4.126650 4.588567 21 C 5.786614 3.390828 5.781625 4.212134 1.339416 22 C 1.711089 5.990287 10.101596 5.032805 5.785775 23 C 7.458879 3.584344 1.339437 4.976826 4.850255 24 C 3.972556 7.617683 11.062498 5.106263 6.648209 25 C 6.974728 4.991023 6.162938 4.057803 2.083522 26 C 4.695921 8.697741 12.363215 6.455191 7.737909 27 C 4.961595 8.044972 10.990543 4.849312 6.798613 28 C 6.066683 9.968521 13.455870 7.379320 8.784111 29 C 6.276374 9.402462 12.201051 6.018492 7.966055 30 C 6.750103 10.289747 13.386478 7.195532 8.890121 31 C 8.173335 11.677417 14.638247 8.422933 10.142626 32 H 2.790238 2.397236 6.054445 3.295109 4.035032 33 H 3.243341 3.870585 7.397826 2.522836 2.072604 34 H 3.182748 2.295022 6.430911 3.338766 2.055169 35 H 4.383058 4.983771 6.920711 2.503427 5.177214 36 H 4.821970 3.978231 5.432553 3.082301 5.112513 37 H 3.909357 4.680393 7.044881 3.826658 5.900493 38 H 5.133794 4.527405 6.309832 0.971590 2.521691 39 H 6.389518 4.478477 4.487105 2.327576 3.897568 40 H 6.933896 2.574146 2.602536 5.817143 4.981771 41 H 8.296694 5.180788 2.588290 4.749391 5.414552 42 H 5.646918 2.978767 5.845180 4.862381 2.124134 43 H 2.443597 6.793184 11.058124 6.062248 6.581117 44 H 7.928766 5.984969 6.573574 4.656919 3.121043 45 H 4.426282 8.665326 12.604268 6.936588 7.929361 46 H 4.887385 7.431131 10.068694 3.949920 6.183469 47 H 6.765481 10.820591 14.446828 8.406794 9.665294 48 H 7.096324 9.881624 12.314756 6.193390 8.313444 6 7 8 9 10 6 N 0.000000 7 N 5.195011 0.000000 8 N 7.018081 2.251947 0.000000 9 N 7.587454 10.892813 12.978235 0.000000 10 C 3.201715 2.956235 4.401331 10.330028 0.000000 11 C 2.478584 4.453259 5.824279 10.005278 1.553702 12 C 3.566741 2.419631 3.593833 10.407217 1.543436 13 C 4.633324 3.283991 4.146958 11.748482 1.526391 14 C 2.979869 5.376045 6.881343 10.007351 2.538721 15 C 1.294515 4.923082 6.452616 8.843351 2.525519 16 C 5.501959 4.074037 4.241490 12.865136 2.558286 17 C 5.432580 3.606514 4.522705 12.103220 2.540016 18 C 1.375468 6.055657 7.805562 6.845280 4.386274 19 C 6.824033 4.961759 4.702978 14.149083 3.846347 20 C 6.767485 4.573756 4.959386 13.448183 3.829147 21 C 6.072377 2.197268 1.320271 12.451518 3.520096 22 C 2.308807 6.449269 7.896603 7.754570 4.738726 23 C 7.343762 5.146062 5.023719 14.388263 4.310674 24 C 2.447192 6.821689 8.732705 5.378979 5.498692 25 C 6.500331 1.320424 1.351861 12.040410 4.057646 26 C 3.733088 7.961535 9.779843 4.820118 6.771604 27 C 2.817654 6.710067 8.804671 4.821593 5.576562 28 C 4.863260 8.853736 10.760728 3.501611 7.872554 29 C 4.198953 7.743084 9.879526 3.502703 6.867368 30 C 5.053794 8.759748 10.810565 2.586403 7.918505 31 C 6.446535 9.909878 11.985939 1.159346 9.237293 32 H 3.318470 4.919018 5.906097 10.903081 2.133281 33 H 3.002735 2.713710 4.197053 9.435325 2.149532 34 H 3.964417 3.294983 3.911356 11.009273 2.193961 35 H 2.723069 5.313458 7.082244 9.197602 2.807667 36 H 4.011518 5.450439 6.766851 10.951544 2.749297 37 H 3.221731 6.383481 7.831530 10.053616 3.485251 38 H 3.781985 2.024125 4.125276 9.690044 1.926926 39 H 5.189266 3.557001 4.898074 11.383584 2.705870 40 H 7.565887 5.763473 5.182573 15.000238 4.704875 41 H 7.498179 5.183102 5.600946 13.838205 4.699005 42 H 6.375124 3.221530 2.147716 13.011054 3.913942 43 H 3.347980 7.278401 8.620446 7.726034 5.746746 44 H 7.231638 2.096507 2.143624 12.286121 4.891620 45 H 4.093626 8.313332 9.966677 5.620306 7.049290 46 H 2.434547 6.011603 8.165281 5.639197 4.812339 47 H 5.827068 9.776212 11.615186 3.481902 8.842570 48 H 4.825738 7.929951 10.131550 3.483990 7.206133 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872470 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389799 3.847742 4.481990 17 C 3.535400 3.650812 1.392152 3.571222 4.869754 18 C 3.659336 4.389893 5.858005 4.258094 2.213695 19 C 4.437496 4.369106 2.443041 4.858857 5.813937 20 C 4.709459 4.805668 2.431491 4.633047 6.124048 21 C 4.792728 2.523679 3.431076 5.994749 5.372740 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495273 24 C 4.917638 5.528258 6.988316 5.287384 3.573091 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146768 6.635927 8.274186 6.575659 4.716038 27 C 5.187957 5.823388 7.003782 5.292713 4.105374 28 C 7.332082 7.776317 9.373383 7.633562 5.959288 29 C 6.545842 7.093183 8.268637 6.555658 5.487093 30 C 7.507946 7.980698 9.375624 7.629169 6.285986 31 C 8.879504 9.308816 10.672501 8.926979 7.694593 32 H 1.090641 2.805695 2.628630 2.154151 2.109413 33 H 2.845975 1.088594 3.443567 4.164076 2.621306 34 H 2.715229 1.085616 2.893409 4.194197 3.008206 35 H 2.151777 4.155419 3.522549 1.086930 2.716080 36 H 2.163931 4.222453 2.682638 1.088727 3.431713 37 H 2.158014 4.687440 3.996387 1.088487 2.727808 38 H 3.216873 2.425014 2.681651 3.752026 3.734432 39 H 3.712553 3.898039 2.124242 3.552331 4.882932 40 H 5.155590 5.039702 3.415712 5.652009 6.463824 41 H 5.584104 5.719307 3.413944 5.321581 6.972911 42 H 4.942926 2.859631 3.754554 6.230477 5.511265 43 H 4.934082 5.325257 7.128369 5.814111 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009790 45 H 6.334674 6.778912 8.536807 6.902024 4.844267 46 H 4.531229 5.255988 6.165874 4.509362 3.695564 47 H 8.270655 8.661520 10.351787 8.615387 6.853899 48 H 7.004953 7.550270 8.521452 6.865193 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742096 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406290 4.185164 6.825048 4.135119 4.807208 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881455 7.711498 1.466544 9.225496 9.080078 25 C 4.523829 4.143245 7.337615 5.119453 4.774765 26 C 9.087278 9.062016 2.503305 10.448241 10.429215 27 C 8.077970 7.488728 2.473292 9.367037 8.854523 28 C 10.277127 10.048684 3.768772 11.628324 11.426177 29 C 9.392881 8.650031 3.749521 10.663353 10.002904 30 C 10.419156 9.869244 4.258906 11.731098 11.237896 31 C 11.761230 11.082796 5.685943 13.057168 12.439392 32 H 2.761582 3.824060 4.306195 3.977805 4.789453 33 H 4.117271 4.454049 3.617657 5.440105 5.704796 34 H 2.947996 4.202090 4.637289 4.235029 5.204271 35 H 4.566873 3.786203 4.039155 5.583880 4.947034 36 H 3.394656 2.931280 5.316837 4.169765 3.784820 37 H 4.568024 4.564956 4.303042 5.521105 5.514580 38 H 3.952272 2.851354 4.887850 4.999287 4.159766 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079583 42 H 3.345644 4.694970 7.053565 4.010624 5.209780 43 H 7.539527 8.249241 2.209788 8.884445 9.510190 44 H 5.392085 4.657560 8.076693 5.859169 5.171176 45 H 9.207927 9.452226 2.733506 10.575144 10.796889 46 H 7.318909 6.535584 2.657480 8.560187 7.886809 47 H 11.204512 11.073744 4.641905 12.566113 12.451269 48 H 9.732014 8.733648 4.614225 10.944476 10.048927 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878558 2.532867 9.734269 0.000000 25 C 2.085930 7.652776 5.207255 8.105080 0.000000 26 C 8.906063 3.021468 11.032090 1.398742 9.206077 27 C 8.104320 3.763966 9.682211 1.398494 7.991838 28 C 9.983134 4.400944 12.126400 2.417225 10.079460 29 C 9.272548 4.943520 10.907266 2.417658 8.979520 30 C 10.153676 5.204283 12.074599 2.792577 9.980190 31 C 11.406146 6.607973 13.338686 4.219634 11.089551 32 H 4.768568 4.223062 4.824138 5.677384 5.909251 33 H 3.240421 3.776888 6.089426 4.641994 3.879258 34 H 2.643292 4.396710 5.189318 5.919724 4.126105 35 H 6.313284 4.840976 5.711871 4.818393 6.491316 36 H 5.974600 5.788527 4.304081 6.340363 6.423950 37 H 6.864766 4.694044 5.912779 5.331816 7.509856 38 H 3.744698 5.587414 5.047728 5.585447 3.223564 39 H 4.672186 7.181954 3.363874 7.314759 4.223455 40 H 4.584972 8.497378 2.156069 9.953540 5.815330 41 H 5.640009 9.352902 2.136454 9.738868 5.285550 42 H 1.077141 6.814444 4.892894 8.220866 3.142381 43 H 7.503669 1.076251 9.764926 2.938962 8.436310 44 H 3.126614 8.501061 5.733567 8.715794 1.076988 45 H 9.008660 2.724180 11.278832 2.156086 9.527919 46 H 7.515159 4.023429 8.777852 2.138730 7.299134 47 H 10.822134 5.060446 13.114496 3.397066 10.976563 48 H 9.635566 5.881499 11.055401 3.397676 9.127107 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799900 6.114938 8.060053 7.489071 8.365824 33 H 5.695713 4.976433 6.799521 6.207553 7.024744 34 H 6.917450 6.425216 8.151037 7.736674 8.517235 35 H 6.166105 4.571003 7.090871 5.751058 6.917374 36 H 7.647260 6.265194 8.686720 7.492956 8.623375 37 H 6.512463 5.468197 7.586724 6.707514 7.675717 38 H 6.887040 5.273152 7.747537 6.349431 7.517171 39 H 8.693800 6.913993 9.572501 7.983080 9.260637 40 H 11.119433 10.200973 12.348083 11.524654 12.538529 41 H 11.113132 9.380804 12.035425 10.449403 11.737678 42 H 9.182989 8.602454 10.339669 9.826304 10.637026 43 H 2.913328 4.307047 4.246302 5.305725 5.284607 44 H 9.819660 8.462088 10.591186 9.340994 10.375114 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341696 3.322684 0.000000 34 H 9.886175 2.565256 1.773228 0.000000 35 H 8.152860 3.051508 4.234163 4.681990 0.000000 36 H 9.892034 2.505134 4.715656 4.516775 1.771068 37 H 8.973454 2.479931 4.891423 4.823019 1.768440 38 H 8.687962 4.021713 2.538024 3.479885 3.448036 39 H 10.405948 4.269853 4.487347 4.652024 3.446310 40 H 13.891112 4.515134 6.118416 4.702040 6.468378 41 H 12.874668 5.757675 6.553065 6.206237 5.492545 42 H 11.935911 4.685965 3.633573 2.541753 6.704941 43 H 6.618129 5.157118 4.593353 5.157133 5.899033 44 H 11.396447 6.843621 4.765999 5.174037 7.100773 45 H 4.570972 6.836604 5.865869 6.895599 6.650207 46 H 4.586522 5.539878 4.524780 5.958644 3.686587 47 H 2.666467 8.938909 7.668183 8.969828 8.116809 48 H 2.667199 8.010821 6.718690 8.293227 5.949890 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789100 0.000000 39 H 3.046410 4.599155 2.390661 0.000000 40 H 4.994816 6.192383 5.970174 4.938495 0.000000 41 H 4.430767 6.196508 4.715917 2.495082 4.285203 42 H 6.209645 6.989641 4.556363 5.338333 4.225025 43 H 6.830798 5.667513 6.562441 8.233634 9.334848 44 H 7.100693 8.264437 3.741258 4.581391 6.583568 45 H 7.981672 6.759150 7.385372 9.195626 11.159108 46 H 5.409195 4.819073 4.404616 5.906492 9.444245 47 H 9.681139 8.514733 8.760343 10.623425 13.249251 48 H 7.714076 7.088365 6.465632 7.962712 11.861740 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391720 7.461000 0.000000 44 H 5.482563 4.154860 9.288153 0.000000 45 H 11.553782 9.165618 2.252293 10.219014 0.000000 46 H 8.366571 8.073504 4.772861 7.741925 4.281010 47 H 13.082167 11.133678 4.696176 11.496052 2.449883 48 H 10.389560 10.275540 6.323404 9.379005 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896738 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2959851032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2561610381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000728 -0.000003295 -0.000001793 2 9 0.000000389 -0.000003669 -0.000001181 3 9 0.000000500 -0.000000254 -0.000000764 4 8 -0.000000141 0.000001048 0.000000824 5 7 -0.000000521 -0.000001828 0.000002939 6 7 0.000000221 0.000000350 -0.000001547 7 7 -0.000000978 -0.000000500 0.000004066 8 7 -0.000001332 -0.000002678 0.000005178 9 7 -0.000000132 0.000005375 0.000000828 10 6 0.000000368 0.000000117 -0.000000490 11 6 0.000000434 -0.000000749 -0.000001865 12 6 -0.000000416 -0.000001662 0.000001284 13 6 -0.000000110 -0.000000451 0.000000150 14 6 0.000000788 0.000000927 -0.000003488 15 6 0.000000403 -0.000001173 -0.000001967 16 6 -0.000000014 -0.000002134 -0.000000816 17 6 -0.000000146 0.000001314 -0.000000193 18 6 0.000000271 -0.000000709 -0.000001214 19 6 0.000000883 -0.000001941 -0.000000704 20 6 0.000000073 0.000001412 -0.000000232 21 6 -0.000001075 -0.000002944 0.000003926 22 6 0.000000505 -0.000002498 -0.000001718 23 6 -0.000000368 -0.000000391 -0.000000984 24 6 0.000000230 0.000000714 -0.000000675 25 6 -0.000001177 -0.000000471 0.000005429 26 6 0.000000190 -0.000000003 -0.000000652 27 6 0.000000135 0.000002645 -0.000000659 28 6 0.000000277 0.000001226 -0.000000265 29 6 -0.000000357 0.000003829 -0.000000095 30 6 -0.000000028 0.000003073 0.000000065 31 6 -0.000000686 0.000004535 0.000000592 32 1 0.000000645 -0.000001917 -0.000002653 33 1 -0.000000402 -0.000001686 0.000001847 34 1 -0.000000045 -0.000003427 0.000000658 35 1 0.000000661 0.000002285 -0.000002749 36 1 0.000000885 0.000001384 -0.000003392 37 1 0.000001108 0.000000756 -0.000004660 38 1 -0.000000625 0.000001458 0.000001969 39 1 -0.000000145 0.000002681 0.000000350 40 1 0.000000339 -0.000003337 -0.000001395 41 1 -0.000000051 0.000002695 -0.000000107 42 1 -0.000000469 -0.000004587 0.000002980 43 1 0.000000506 -0.000003515 -0.000001606 44 1 -0.000001518 0.000000313 0.000006346 45 1 0.000000358 -0.000001435 -0.000001269 46 1 0.000000052 0.000003124 -0.000000332 47 1 0.000000057 0.000000697 -0.000000410 48 1 -0.000000271 0.000005297 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000093 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= 2.14D-11 DEPred=-4.80D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.88514246D-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: 0.57310 0.42690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 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-3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.448123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575610 2.602849 2 9 0 -3.555520 -0.939184 1.736270 3 9 0 -6.925959 -0.954086 -1.501470 4 8 0 -0.782202 0.310122 -1.217516 5 7 0 -2.177653 1.986196 0.806220 6 7 0 1.561671 -1.046292 0.238714 7 7 0 -1.968565 2.726219 -0.303407 8 7 0 -3.789715 3.459428 0.799809 9 7 0 8.652796 0.785423 -1.743769 10 6 0 -1.501964 -0.187027 -0.117410 11 6 0 -0.865047 -1.549580 0.272176 12 6 0 -1.371989 0.812381 1.051558 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476927 -0.936287 15 6 0 0.490029 -1.368829 0.889346 16 6 0 -3.929120 -0.765141 0.447860 17 6 0 -3.408110 -0.224623 -1.795766 18 6 0 2.653994 -0.937609 1.067528 19 6 0 -5.261122 -0.958804 0.142360 20 6 0 -4.735915 -0.409057 -2.155703 21 6 0 -3.272554 2.426773 1.439560 22 6 0 2.394061 -1.187736 2.387600 23 6 0 -5.639509 -0.773205 -1.175253 24 6 0 3.949906 -0.572972 0.485805 25 6 0 -2.960291 3.596857 -0.258821 26 6 0 5.119910 -0.548007 1.251930 27 6 0 4.023257 -0.240629 -0.870645 28 6 0 6.329638 -0.198302 0.684500 29 6 0 5.228522 0.109794 -1.449149 30 6 0 6.390538 0.133385 -0.673015 31 6 0 7.638629 0.493309 -1.263960 32 1 0 -1.521603 -1.989186 1.023959 33 1 0 -0.327881 1.109790 1.131705 34 1 0 -1.694864 0.379529 1.993339 35 1 0 -0.095320 -2.053764 -1.672937 36 1 0 -1.753110 -2.610058 -1.391954 37 1 0 -0.396287 -3.451836 -0.632651 38 1 0 -1.016347 1.248801 -1.307205 39 1 0 -2.679270 0.054691 -2.541716 40 1 0 -5.972494 -1.239925 0.903190 41 1 0 -5.070492 -0.274804 -3.173316 42 1 0 -3.641610 1.975407 2.345264 43 1 0 3.068412 -1.165639 3.226098 44 1 0 -3.080699 4.355173 -1.014045 45 1 0 5.090464 -0.809716 2.300133 46 1 0 3.118766 -0.260752 -1.459932 47 1 0 7.229066 -0.182810 1.282639 48 1 0 5.277251 0.366216 -2.497530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943242 3.364723 6.042938 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074769 4.847741 7 N 5.856310 4.484851 6.289337 2.842636 1.350046 8 N 7.009582 4.503287 5.883113 4.799256 2.183849 9 N 9.330413 12.811242 15.677443 9.461610 11.191199 10 C 3.789589 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546227 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153047 6.363437 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207233 1.352726 3.580032 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918444 4.311114 5.653471 19 C 6.516564 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588565 21 C 5.786599 3.390837 5.781630 4.212139 1.339416 22 C 1.711089 5.990286 10.101596 5.032801 5.785774 23 C 7.458877 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062502 5.106271 6.648232 25 C 6.974714 4.991027 6.162937 4.057807 2.083522 26 C 4.695920 8.697741 12.363215 6.455190 7.737912 27 C 4.961597 8.044989 10.990555 4.849339 6.798671 28 C 6.066682 9.968524 13.455874 7.379325 8.784125 29 C 6.276375 9.402480 12.201065 6.018521 7.966116 30 C 6.750103 10.289758 13.386487 7.195549 8.890160 31 C 8.173335 11.677431 14.638258 8.422952 10.142670 32 H 2.790242 2.397229 6.054444 3.295108 4.035031 33 H 3.243325 3.870587 7.397826 2.522839 2.072603 34 H 3.182736 2.295023 6.430908 3.338766 2.055169 35 H 4.383059 4.983770 6.920717 2.503432 5.177221 36 H 4.821978 3.978226 5.432551 3.082294 5.112510 37 H 3.909371 4.680381 7.044872 3.826660 5.900493 38 H 5.133785 4.527407 6.309831 0.971590 2.521696 39 H 6.389516 4.478477 4.487105 2.327577 3.897564 40 H 6.933893 2.574146 2.602535 5.817144 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414549 42 H 5.646901 2.978779 5.845189 4.862385 2.124133 43 H 2.443596 6.793184 11.058124 6.062244 6.581115 44 H 7.928752 5.984973 6.573571 4.656922 3.121043 45 H 4.426280 8.665318 12.604263 6.936577 7.929340 46 H 4.887388 7.431155 10.068711 3.949964 6.183549 47 H 6.765479 10.820591 14.446829 8.406793 9.665295 48 H 7.096326 9.881649 12.314775 6.193429 8.313525 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587455 10.892872 12.978297 0.000000 10 C 3.201722 2.956233 4.401333 10.330047 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566755 2.419630 3.593833 10.407252 1.543436 13 C 4.633328 3.283987 4.146960 11.748500 1.526391 14 C 2.979861 5.376045 6.881346 10.007338 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501961 4.074036 4.241495 12.865151 2.558287 17 C 5.432584 3.606508 4.522706 12.103237 2.540017 18 C 1.375469 6.055671 7.805574 6.845280 4.386279 19 C 6.824034 4.961757 4.702984 14.149097 3.846347 20 C 6.767488 4.573750 4.959387 13.448199 3.829148 21 C 6.072392 2.197268 1.320271 12.451570 3.520099 22 C 2.308807 6.449269 7.896600 7.754569 4.738724 23 C 7.343764 5.146058 5.023723 14.388278 4.310675 24 C 2.447193 6.821717 8.732731 5.378979 5.498701 25 C 6.500348 1.320424 1.351861 12.040475 4.057646 26 C 3.733090 7.961540 9.779845 4.820117 6.771604 27 C 2.817655 6.710133 8.804736 4.821593 5.576586 28 C 4.863262 8.853754 10.760743 3.501610 7.872559 29 C 4.198954 7.743156 9.879598 3.502704 6.867392 30 C 5.053795 8.759795 10.810612 2.586403 7.918520 31 C 6.446536 9.909931 11.985994 1.159346 9.237309 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002754 2.713712 4.197052 9.435366 2.149533 34 H 3.964429 3.294983 3.911355 11.009305 2.193960 35 H 2.723055 5.313464 7.082254 9.197583 2.807672 36 H 4.011510 5.450432 6.766849 10.951527 2.749294 37 H 3.221726 6.383481 7.831531 10.053599 3.485251 38 H 3.781996 2.024128 4.125281 9.690080 1.926924 39 H 5.189271 3.556992 4.898072 11.383603 2.705870 40 H 7.565888 5.763473 5.182580 15.000251 4.704875 41 H 7.498182 5.183095 5.600946 13.838220 4.699006 42 H 6.375135 3.221530 2.147717 13.011099 3.913945 43 H 3.347980 7.278400 8.620443 7.726032 5.746744 44 H 7.231655 2.096506 2.143625 12.286193 4.891619 45 H 4.093629 8.313312 9.966652 5.620305 7.049281 46 H 2.434547 6.011695 8.165370 5.639197 4.812374 47 H 5.827070 9.776216 11.615186 3.481900 8.842570 48 H 4.825738 7.930047 10.131647 3.483991 7.206165 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389904 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372742 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528277 6.988323 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635930 8.274187 6.575660 4.716039 27 C 5.187958 5.823433 7.003801 5.292691 4.105375 28 C 7.332083 7.776327 9.373387 7.633559 5.959289 29 C 6.545843 7.093230 8.268658 6.555637 5.487094 30 C 7.507947 7.980728 9.375637 7.629157 6.285987 31 C 8.879505 9.308849 10.672516 8.926966 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681649 3.752025 3.734433 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652005 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942928 2.859630 3.754560 6.230480 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778896 8.536800 6.902035 4.844268 46 H 4.531229 5.256051 6.165902 4.509328 3.695565 47 H 8.270656 8.661521 10.351788 8.615390 6.853900 48 H 7.004953 7.550330 8.521479 6.865164 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185166 6.825060 4.135126 4.807211 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711505 1.466544 9.225501 9.080084 25 C 4.523832 4.143242 7.337628 5.119455 4.774762 26 C 9.087279 9.062017 2.503305 10.448241 10.429217 27 C 8.077987 7.488747 2.473293 9.367051 8.854538 28 C 10.277131 10.048689 3.768772 11.628327 11.426182 29 C 9.392900 8.650051 3.749521 10.663369 10.002921 30 C 10.419168 9.869257 4.258906 11.731108 11.237907 31 C 11.761243 11.082810 5.685943 13.057180 12.439405 32 H 2.761578 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454049 3.617671 5.440106 5.704797 34 H 2.947995 4.202087 4.637299 4.235028 5.204269 35 H 4.566876 3.786215 4.039144 5.583883 4.947044 36 H 3.394651 2.931278 5.316832 4.169761 3.784818 37 H 4.568014 4.564956 4.303041 5.521094 5.514578 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694974 7.053574 4.010635 5.209786 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392086 4.657554 8.076706 5.859169 5.171171 45 H 9.207921 9.452221 2.733507 10.575138 10.796885 46 H 7.318933 6.535610 2.657481 8.560206 7.886831 47 H 11.204512 11.073745 4.641905 12.566113 12.451271 48 H 9.732038 8.733674 4.614226 10.944497 10.048950 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878582 2.532867 9.734274 0.000000 25 C 2.085930 7.652775 5.207255 8.105108 0.000000 26 C 8.906064 3.021465 11.032091 1.398743 9.206081 27 C 8.104378 3.763967 9.682225 1.398494 7.991907 28 C 9.983147 4.400942 12.126404 2.417226 10.079478 29 C 9.272611 4.943520 10.907282 2.417659 8.979596 30 C 10.153716 5.204282 12.074609 2.792577 9.980241 31 C 11.406192 6.607972 13.338699 4.219633 11.089609 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776886 6.089427 4.642019 3.879259 34 H 2.643291 4.396711 5.189316 5.919742 4.126104 35 H 6.313293 4.840970 5.711878 4.818378 6.491326 36 H 5.974601 5.788528 4.304078 6.340354 6.423945 37 H 6.864767 4.694050 5.912771 5.331810 7.509857 38 H 3.744704 5.587412 5.047727 5.585464 3.223569 39 H 4.672186 7.181954 3.363874 7.314767 4.223449 40 H 4.584980 8.497378 2.156068 9.953545 5.815333 41 H 5.640011 9.352902 2.136454 9.738873 5.285545 42 H 1.077141 6.814440 4.892904 8.220885 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436308 44 H 3.126614 8.501060 5.733564 8.715823 1.076988 45 H 9.008636 2.724177 11.278828 2.156086 9.527896 46 H 7.515239 4.023431 8.777872 2.138731 7.299229 47 H 10.822133 5.060443 13.114497 3.397066 10.976565 48 H 9.635650 5.881501 11.055422 3.397676 9.127210 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695716 4.976489 6.799534 6.207610 7.024780 34 H 6.917453 6.425256 8.151047 7.736715 8.517262 35 H 6.166099 4.570975 7.090863 5.751031 6.917356 36 H 7.647260 6.265171 8.686716 7.492933 8.623361 37 H 6.512472 5.468168 7.586727 6.707484 7.675704 38 H 6.887042 5.273196 7.747547 6.349478 7.517200 39 H 8.693803 6.914012 9.572507 7.983101 9.260651 40 H 11.119433 10.200986 12.348087 11.524669 12.538539 41 H 11.113134 9.380818 12.035429 10.449419 11.737689 42 H 9.182987 8.602504 10.339678 9.826359 10.637060 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819665 8.462160 10.591205 9.341076 10.375169 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341735 3.322685 0.000000 34 H 9.886204 2.565254 1.773228 0.000000 35 H 8.152841 3.051509 4.234168 4.681991 0.000000 36 H 9.892018 2.505137 4.715655 4.516772 1.771068 37 H 8.973438 2.479928 4.891428 4.823016 1.768440 38 H 8.687995 4.021712 2.538029 3.479886 3.448041 39 H 10.405964 4.269855 4.487347 4.652021 3.446325 40 H 13.891123 4.515130 6.118417 4.702040 6.468380 41 H 12.874680 5.757676 6.553065 6.206234 5.492556 42 H 11.935950 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593350 5.157134 5.899026 44 H 11.396510 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836607 5.865850 6.895585 6.650211 46 H 4.586521 5.539876 4.524859 5.958697 3.686545 47 H 2.666466 8.938911 7.668184 8.969830 8.116806 48 H 2.667199 8.010820 6.718762 8.293279 5.949856 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046410 4.599160 2.390655 0.000000 40 H 4.994812 6.192370 5.970175 4.938494 0.000000 41 H 4.430766 6.196507 4.715913 2.495081 4.285203 42 H 6.209647 6.989640 4.556368 5.338335 4.225039 43 H 6.830799 5.667519 6.562439 8.233634 9.334849 44 H 7.100686 8.264437 3.741261 4.581383 6.583569 45 H 7.981681 6.759176 7.385358 9.195622 11.159102 46 H 5.409162 4.819025 4.404683 5.906520 9.444264 47 H 9.681139 8.514744 8.760344 10.623428 13.249251 48 H 7.714045 7.088324 6.465695 7.962740 11.861760 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391720 7.460994 0.000000 44 H 5.482555 4.154861 9.288151 0.000000 45 H 11.553779 9.165591 2.252284 10.218990 0.000000 46 H 8.366590 8.073575 4.772864 7.742024 4.281010 47 H 13.082168 11.133673 4.696172 11.496056 2.449883 48 H 10.389581 10.275614 6.323406 9.379117 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950204455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551963905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3650 2940. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000616 -0.000003409 -0.000002090 2 9 0.000000353 -0.000003670 -0.000001040 3 9 0.000000237 -0.000000289 -0.000000901 4 8 -0.000000182 0.000001413 0.000000626 5 7 -0.000000637 -0.000001928 0.000003032 6 7 0.000000260 0.000000223 -0.000001360 7 7 -0.000001000 -0.000000331 0.000004126 8 7 -0.000001133 -0.000002374 0.000005072 9 7 -0.000000347 0.000005460 0.000000864 10 6 0.000000005 -0.000000352 -0.000000069 11 6 0.000000514 -0.000000667 -0.000001926 12 6 -0.000000286 -0.000001871 0.000001324 13 6 0.000000049 -0.000000360 -0.000000245 14 6 0.000000779 0.000001028 -0.000003301 15 6 0.000000504 -0.000001093 -0.000001867 16 6 0.000000222 -0.000001989 -0.000000813 17 6 -0.000000010 0.000001329 0.000000003 18 6 0.000000319 -0.000000620 -0.000001282 19 6 0.000000358 -0.000002005 -0.000000972 20 6 -0.000000010 0.000001379 -0.000000235 21 6 -0.000000781 -0.000003210 0.000003658 22 6 0.000000489 -0.000002509 -0.000001628 23 6 0.000000172 -0.000000317 -0.000000674 24 6 0.000000138 0.000000679 -0.000000846 25 6 -0.000001423 -0.000000581 0.000005333 26 6 0.000000291 0.000000011 -0.000000824 27 6 0.000000051 0.000002644 -0.000000440 28 6 0.000000118 0.000001254 -0.000000542 29 6 -0.000000052 0.000003852 0.000000149 30 6 -0.000000061 0.000003154 0.000000057 31 6 -0.000000461 0.000004355 0.000000600 32 1 0.000000711 -0.000001955 -0.000002608 33 1 -0.000000375 -0.000001707 0.000001730 34 1 -0.000000074 -0.000003392 0.000000729 35 1 0.000000616 0.000002310 -0.000002745 36 1 0.000000819 0.000001346 -0.000003438 37 1 0.000001131 0.000000748 -0.000004686 38 1 -0.000000525 0.000001484 0.000001926 39 1 -0.000000155 0.000002638 0.000000324 40 1 0.000000429 -0.000003329 -0.000001353 41 1 -0.000000076 0.000002693 -0.000000045 42 1 -0.000000621 -0.000004562 0.000003078 43 1 0.000000516 -0.000003466 -0.000001606 44 1 -0.000001566 0.000000333 0.000006395 45 1 0.000000333 -0.000001488 -0.000001183 46 1 -0.000000016 0.000003131 -0.000000343 47 1 0.000000047 0.000000681 -0.000000422 48 1 -0.000000288 0.000005332 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001938 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 0.000000029 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= 3.23D-11 DEPred=-2.45D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.26338335D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 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-0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.779675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575631 2.602852 2 9 0 -3.555520 -0.939165 1.736276 3 9 0 -6.925963 -0.954077 -1.501460 4 8 0 -0.782200 0.310103 -1.217522 5 7 0 -2.177638 1.986197 0.806205 6 7 0 1.561667 -1.046298 0.238719 7 7 0 -1.968546 2.726213 -0.303426 8 7 0 -3.789693 3.459437 0.799785 9 7 0 8.652778 0.785468 -1.743764 10 6 0 -1.501962 -0.187036 -0.117412 11 6 0 -0.865050 -1.549589 0.272181 12 6 0 -1.371979 0.812379 1.051549 13 6 0 -2.968243 -0.396573 -0.486170 14 6 0 -0.773337 -2.476943 -0.936276 15 6 0 0.490026 -1.368839 0.889351 16 6 0 -3.929120 -0.765131 0.447866 17 6 0 -3.408109 -0.224636 -1.795766 18 6 0 2.653991 -0.937618 1.067532 19 6 0 -5.261124 -0.958789 0.142368 20 6 0 -4.735916 -0.409066 -2.155700 21 6 0 -3.272536 2.426782 1.439543 22 6 0 2.394061 -1.187753 2.387603 23 6 0 -5.639511 -0.773200 -1.175246 24 6 0 3.949901 -0.572972 0.485808 25 6 0 -2.960269 3.596855 -0.258845 26 6 0 5.119913 -0.548044 1.251923 27 6 0 4.023241 -0.240584 -0.870630 28 6 0 6.329637 -0.198327 0.684494 29 6 0 5.228502 0.109851 -1.449134 30 6 0 6.390526 0.133406 -0.673011 31 6 0 7.638614 0.493343 -1.263955 32 1 0 -1.521608 -1.989188 1.023968 33 1 0 -0.327870 1.109783 1.131692 34 1 0 -1.694854 0.379535 1.993335 35 1 0 -0.095328 -2.053786 -1.672930 36 1 0 -1.753118 -2.610075 -1.391940 37 1 0 -0.396295 -3.451851 -0.632635 38 1 0 -1.016340 1.248784 -1.307216 39 1 0 -2.679268 0.054667 -2.541719 40 1 0 -5.972496 -1.239900 0.903202 41 1 0 -5.070493 -0.274820 -3.173313 42 1 0 -3.641596 1.975423 2.345249 43 1 0 3.068413 -1.165658 3.226100 44 1 0 -3.080673 4.355167 -1.014074 45 1 0 5.090474 -0.809792 2.300117 46 1 0 3.118743 -0.260680 -1.459910 47 1 0 7.229071 -0.182863 1.282624 48 1 0 5.277224 0.366310 -2.497506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524691 4.239917 6.278900 0.000000 5 N 4.943255 3.364719 6.042939 2.975233 0.000000 6 N 2.557740 5.332894 8.664674 3.074764 4.847728 7 N 5.856323 4.484848 6.289340 2.842635 1.350046 8 N 7.009595 4.503282 5.883113 4.799254 2.183849 9 N 9.330413 12.811228 15.677432 9.461591 11.191157 10 C 3.789595 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343114 2.384227 3.809180 12 C 3.546239 2.881771 6.362779 2.397667 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823630 14 C 3.953788 4.153051 6.363439 2.801215 4.992787 15 C 1.744154 4.155520 7.802877 2.979315 4.287145 16 C 5.207237 1.352726 3.580032 3.719241 3.281143 17 C 6.196133 3.606606 3.604718 2.741480 3.629338 18 C 2.534165 6.245418 9.918442 4.311112 5.653461 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348910 4.101441 2.349760 4.126651 4.588567 21 C 5.786612 3.390831 5.781628 4.212137 1.339416 22 C 1.711089 5.990286 10.101596 5.032805 5.785776 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617684 11.062499 5.106264 6.648213 25 C 6.974727 4.991024 6.162938 4.057805 2.083522 26 C 4.695921 8.697741 12.363215 6.455192 7.737912 27 C 4.961595 8.044973 10.990545 4.849315 6.798620 28 C 6.066683 9.968521 13.455871 7.379322 8.784116 29 C 6.276374 9.402463 12.201053 6.018495 7.966062 30 C 6.750103 10.289747 13.386479 7.195534 8.890127 31 C 8.173334 11.677418 14.638248 8.422935 10.142632 32 H 2.790240 2.397233 6.054444 3.295109 4.035032 33 H 3.243340 3.870586 7.397826 2.522838 2.072604 34 H 3.182747 2.295022 6.430910 3.338766 2.055169 35 H 4.383056 4.983773 6.920717 2.503430 5.177218 36 H 4.821973 3.978232 5.432554 3.082296 5.112512 37 H 3.909360 4.680388 7.044877 3.826659 5.900493 38 H 5.133795 4.527405 6.309831 0.971590 2.521694 39 H 6.389519 4.478477 4.487105 2.327576 3.897568 40 H 6.933895 2.574146 2.602535 5.817143 4.981772 41 H 8.296695 5.180788 2.588291 4.749391 5.414552 42 H 5.646914 2.978772 5.845186 4.862383 2.124133 43 H 2.443596 6.793184 11.058125 6.062249 6.581119 44 H 7.928765 5.984970 6.573574 4.656921 3.121043 45 H 4.426282 8.665326 12.604268 6.936588 7.929362 46 H 4.887386 7.431133 10.068696 3.949924 6.183477 47 H 6.765481 10.820591 14.446829 8.406796 9.665297 48 H 7.096324 9.881626 12.314759 6.193394 8.313453 6 7 8 9 10 6 N 0.000000 7 N 5.195013 0.000000 8 N 7.018083 2.251947 0.000000 9 N 7.587454 10.892823 12.978244 0.000000 10 C 3.201716 2.956234 4.401332 10.330030 0.000000 11 C 2.478584 4.453258 5.824280 10.005277 1.553703 12 C 3.566743 2.419630 3.593833 10.407221 1.543436 13 C 4.633324 3.283989 4.146960 11.748485 1.526391 14 C 2.979866 5.376045 6.881345 10.007348 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501958 4.074036 4.241492 12.865137 2.558287 17 C 5.432581 3.606512 4.522708 12.103223 2.540016 18 C 1.375468 6.055661 7.805564 6.845280 4.386275 19 C 6.824032 4.961758 4.702981 14.149084 3.846347 20 C 6.767485 4.573754 4.959389 13.448186 3.829148 21 C 6.072379 2.197268 1.320271 12.451525 3.520097 22 C 2.308807 6.449272 7.896603 7.754569 4.738726 23 C 7.343762 5.146061 5.023722 14.388265 4.310674 24 C 2.447192 6.821696 8.732709 5.378978 5.498693 25 C 6.500334 1.320424 1.351861 12.040421 4.057646 26 C 3.733089 7.961540 9.779846 4.820118 6.771605 27 C 2.817655 6.710076 8.804679 4.821593 5.576565 28 C 4.863261 8.853743 10.760732 3.501610 7.872555 29 C 4.198953 7.743094 9.879535 3.502703 6.867370 30 C 5.053794 8.759756 10.810572 2.586403 7.918506 31 C 6.446534 9.909886 11.985947 1.159346 9.237294 32 H 3.318470 4.919017 5.906096 10.903081 2.133281 33 H 3.002738 2.713711 4.197053 9.435330 2.149533 34 H 3.964417 3.294983 3.911355 11.009277 2.193960 35 H 2.723062 5.313462 7.082250 9.197594 2.807670 36 H 4.011515 5.450435 6.766851 10.951537 2.749295 37 H 3.221733 6.383481 7.831531 10.053617 3.485251 38 H 3.781988 2.024127 4.125279 9.690050 1.926925 39 H 5.189267 3.556998 4.898076 11.383588 2.705870 40 H 7.565886 5.763472 5.182576 15.000239 4.704875 41 H 7.498179 5.183100 5.600949 13.838208 4.699006 42 H 6.375124 3.221530 2.147717 13.011058 3.913944 43 H 3.347980 7.278404 8.620447 7.726032 5.746746 44 H 7.231641 2.096506 2.143625 12.286133 4.891619 45 H 4.093626 8.313335 9.966678 5.620305 7.049290 46 H 2.434547 6.011614 8.165291 5.639197 4.812342 47 H 5.827068 9.776218 11.615190 3.481900 8.842571 48 H 4.825738 7.929963 10.131561 3.483990 7.206136 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057474 0.000000 15 C 1.499933 2.872470 3.846685 2.481309 0.000000 16 C 3.167770 3.064627 1.389799 3.847742 4.481989 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389895 5.858006 4.258092 2.213695 19 C 4.437495 4.369106 2.443041 4.858857 5.813936 20 C 4.709459 4.805668 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431079 5.994751 5.372740 22 C 3.902273 4.468627 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495273 24 C 4.917638 5.528261 6.988317 5.287381 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154755 26 C 6.146768 6.635930 8.274187 6.575656 4.716038 27 C 5.187957 5.823393 7.003784 5.292709 4.105375 28 C 7.332082 7.776320 9.373384 7.633559 5.959289 29 C 6.545842 7.093188 8.268640 6.555654 5.487093 30 C 7.507946 7.980702 9.375626 7.629166 6.285986 31 C 8.879503 9.308820 10.672503 8.926975 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164077 2.621307 34 H 2.715228 1.085616 2.893407 4.194196 3.008205 35 H 2.151777 4.155421 3.522555 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088727 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734433 39 H 3.712554 3.898039 2.124242 3.552333 4.882933 40 H 5.155589 5.039703 3.415712 5.652009 6.463823 41 H 5.584104 5.719307 3.413944 5.321582 6.972911 42 H 4.942927 2.859631 3.754557 6.230479 5.511264 43 H 4.934082 5.325258 7.128369 5.814110 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334674 6.778913 8.536807 6.902023 4.844267 46 H 4.531229 5.255994 6.165877 4.509357 3.695564 47 H 8.270655 8.661523 10.351788 8.615385 6.853899 48 H 7.004953 7.550276 8.521455 6.865188 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742097 0.000000 19 C 1.380241 2.780110 7.969028 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406294 4.185167 6.825050 4.135122 4.807212 22 C 6.627504 7.217572 1.368473 7.980937 8.490260 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881455 7.711500 1.466544 9.225496 9.080079 25 C 4.523830 4.143245 7.337618 5.119454 4.774765 26 C 9.087279 9.062017 2.503305 10.448241 10.429217 27 C 8.077972 7.488731 2.473292 9.367039 8.854525 28 C 10.277128 10.048685 3.768772 11.628325 11.426179 29 C 9.392883 8.650034 3.749521 10.663354 10.002906 30 C 10.419157 9.869247 4.258906 11.731099 11.237898 31 C 11.761231 11.082798 5.685943 13.057169 12.439394 32 H 2.761580 3.824059 4.306196 3.977803 4.789451 33 H 4.117272 4.454050 3.617659 5.440105 5.704797 34 H 2.947996 4.202089 4.637290 4.235028 5.204271 35 H 4.566877 3.786211 4.039148 5.583885 4.947042 36 H 3.394656 2.931278 5.316834 4.169766 3.784818 37 H 4.568020 4.564955 4.303043 5.521100 5.514578 38 H 3.952272 2.851352 4.887853 4.999287 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345649 4.694974 7.053565 4.010630 5.209785 43 H 7.539527 8.249242 2.209788 8.884445 9.510191 44 H 5.392085 4.657559 8.076697 5.859169 5.171175 45 H 9.207927 9.452226 2.733506 10.575144 10.796890 46 H 7.318911 6.535587 2.657480 8.560188 7.886812 47 H 11.204512 11.073745 4.641905 12.566114 12.451271 48 H 9.732016 8.733651 4.614225 10.944478 10.048930 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878562 2.532867 9.734270 0.000000 25 C 2.085930 7.652778 5.207256 8.105086 0.000000 26 C 8.906065 3.021467 11.032091 1.398743 9.206082 27 C 8.104327 3.763966 9.682213 1.398494 7.991848 28 C 9.983137 4.400944 12.126401 2.417226 10.079467 29 C 9.272555 4.943520 10.907268 2.417658 8.979530 30 C 10.153681 5.204282 12.074600 2.792577 9.980199 31 C 11.406151 6.607972 13.338688 4.219633 11.089560 32 H 4.768569 4.223063 4.824136 5.677384 5.909250 33 H 3.240420 3.776889 6.089427 4.641999 3.879259 34 H 2.643291 4.396711 5.189317 5.919727 4.126105 35 H 6.313290 4.840971 5.711878 4.818385 6.491322 36 H 5.974601 5.788526 4.304081 6.340359 6.423948 37 H 6.864767 4.694046 5.912775 5.331818 7.509857 38 H 3.744701 5.587417 5.047727 5.585452 3.223567 39 H 4.672188 7.181955 3.363874 7.314761 4.223455 40 H 4.584976 8.497378 2.156069 9.953540 5.815331 41 H 5.640013 9.352903 2.136454 9.738869 5.285550 42 H 1.077141 6.814442 4.892900 8.220867 3.142381 43 H 7.503669 1.076251 9.764927 2.938961 8.436313 44 H 3.126614 8.501063 5.733566 8.715800 1.076988 45 H 9.008660 2.724180 11.278833 2.156086 9.527922 46 H 7.515167 4.023429 8.777854 2.138730 7.299145 47 H 10.822136 5.060446 13.114497 3.397066 10.976568 48 H 9.635575 5.881499 11.055404 3.397676 9.127119 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695716 4.976439 6.799525 6.207560 7.024750 34 H 6.917452 6.425220 8.151040 7.736678 8.517239 35 H 6.166098 4.570995 7.090864 5.751050 6.917366 36 H 7.647257 6.265188 8.686716 7.492949 8.623369 37 H 6.512465 5.468197 7.586726 6.707514 7.675718 38 H 6.887044 5.273158 7.747542 6.349438 7.517177 39 H 8.693802 6.913996 9.572504 7.983084 9.260639 40 H 11.119433 10.200974 12.348084 11.524655 12.538530 41 H 11.113134 9.380806 12.035427 10.449406 11.737680 42 H 9.182988 8.602458 10.339670 9.826308 10.637029 43 H 2.913327 4.307047 4.246301 5.305725 5.284607 44 H 9.819665 8.462098 10.591194 9.341006 10.375124 45 H 1.080782 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341701 3.322685 0.000000 34 H 9.886178 2.565255 1.773228 0.000000 35 H 8.152851 3.051508 4.234164 4.681990 0.000000 36 H 9.892028 2.505137 4.715654 4.516774 1.771068 37 H 8.973455 2.479929 4.891425 4.823017 1.768440 38 H 8.687967 4.021713 2.538027 3.479886 3.448039 39 H 10.405951 4.269852 4.487348 4.652023 3.446319 40 H 13.891112 4.515132 6.118417 4.702040 6.468382 41 H 12.874670 5.757674 6.553066 6.206236 5.492553 42 H 11.935914 4.685965 3.633570 2.541752 6.704946 43 H 6.618128 5.157119 4.593355 5.157135 5.899027 44 H 11.396457 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836605 5.865871 6.895600 6.650201 46 H 4.586522 5.539878 4.524788 5.958648 3.686578 47 H 2.666466 8.938909 7.668186 8.969830 8.116802 48 H 2.667199 8.010821 6.718698 8.293232 5.949882 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046407 4.599156 2.390658 0.000000 40 H 4.994818 6.192377 5.970174 4.938495 0.000000 41 H 4.430765 6.196507 4.715915 2.495081 4.285203 42 H 6.209647 6.989640 4.556366 5.338336 4.225032 43 H 6.830798 5.667514 6.562444 8.233636 9.334848 44 H 7.100689 8.264437 3.741260 4.581389 6.583568 45 H 7.981671 6.759153 7.385375 9.195627 11.159107 46 H 5.409187 4.819072 4.404623 5.906496 9.444247 47 H 9.681135 8.514735 8.760347 10.623427 13.249251 48 H 7.714068 7.088365 6.465639 7.962715 11.861742 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391721 7.460998 0.000000 44 H 5.482562 4.154860 9.288155 0.000000 45 H 11.553783 9.165615 2.252292 10.219017 0.000000 46 H 8.366573 8.073510 4.772861 7.741936 4.281010 47 H 13.082168 11.133677 4.696175 11.496059 2.449883 48 H 10.389562 10.275546 6.323404 9.379019 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896738 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2957601018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2559360415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000696 -0.000003348 -0.000001928 2 9 0.000000368 -0.000003665 -0.000001130 3 9 0.000000376 -0.000000273 -0.000000838 4 8 -0.000000161 0.000001265 0.000000682 5 7 -0.000000784 -0.000001799 0.000003070 6 7 0.000000388 0.000000273 -0.000001522 7 7 -0.000000859 -0.000000308 0.000003895 8 7 -0.000001267 -0.000002705 0.000005357 9 7 -0.000000289 0.000005392 0.000000865 10 6 0.000000236 -0.000000114 -0.000000291 11 6 0.000000432 -0.000000727 -0.000002010 12 6 -0.000000300 -0.000001898 0.000001344 13 6 -0.000000001 -0.000000397 -0.000000052 14 6 0.000000796 0.000000992 -0.000003399 15 6 0.000000434 -0.000001115 -0.000001810 16 6 0.000000114 -0.000002075 -0.000000683 17 6 -0.000000113 0.000001344 -0.000000188 18 6 0.000000293 -0.000000623 -0.000001236 19 6 0.000000575 -0.000001994 -0.000000845 20 6 0.000000068 0.000001407 -0.000000249 21 6 -0.000001005 -0.000002987 0.000003801 22 6 0.000000455 -0.000002526 -0.000001650 23 6 -0.000000121 -0.000000350 -0.000000847 24 6 0.000000270 0.000000708 -0.000000750 25 6 -0.000001187 -0.000000612 0.000005336 26 6 0.000000118 -0.000000004 -0.000000734 27 6 0.000000052 0.000002610 -0.000000480 28 6 0.000000102 0.000001204 -0.000000217 29 6 -0.000000307 0.000003816 -0.000000041 30 6 -0.000000103 0.000003129 -0.000000004 31 6 -0.000000304 0.000004510 0.000000488 32 1 0.000000653 -0.000001953 -0.000002584 33 1 -0.000000369 -0.000001691 0.000001763 34 1 -0.000000074 -0.000003414 0.000000719 35 1 0.000000622 0.000002304 -0.000002726 36 1 0.000000833 0.000001362 -0.000003420 37 1 0.000001122 0.000000752 -0.000004666 38 1 -0.000000572 0.000001461 0.000001972 39 1 -0.000000150 0.000002659 0.000000348 40 1 0.000000392 -0.000003342 -0.000001365 41 1 -0.000000063 0.000002696 -0.000000049 42 1 -0.000000529 -0.000004538 0.000002964 43 1 0.000000488 -0.000003489 -0.000001640 44 1 -0.000001561 0.000000369 0.000006332 45 1 0.000000354 -0.000001430 -0.000001270 46 1 0.000000026 0.000003112 -0.000000342 47 1 0.000000113 0.000000711 -0.000000397 48 1 -0.000000258 0.000005302 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001939 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 0.000000061 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= -3.64D-11 DEPred=-6.78D-12 R= 5.37D+00 Trust test= 5.37D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.44814665D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005412 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80445 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96713 -0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24148 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17318 0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13793 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 0.00000 0.00000 -0.00000 -0.00000 -0.91702 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97827 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82583 -0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03714 D49 0.10529 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00001 -0.00001 -0.93404 D53 2.20839 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 0.00000 0.00000 0.00001 0.00001 1.12748 D55 -0.97146 0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06655 0.00000 0.00000 0.00001 0.00001 -3.06654 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13799 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11159 -0.00000 0.00000 0.00001 0.00001 -3.11158 D61 1.07267 -0.00000 0.00000 0.00001 0.00001 1.07267 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84896 -0.00000 0.00000 -0.00003 -0.00003 1.84894 D64 -1.28492 -0.00000 0.00000 -0.00003 -0.00003 -1.28495 D65 -2.27318 -0.00000 0.00000 -0.00003 -0.00003 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-0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13776 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05215 -0.00000 0.00000 -0.00006 -0.00006 -3.05221 D90 0.08934 -0.00000 0.00000 -0.00006 -0.00006 0.08928 D91 0.09318 -0.00000 0.00000 -0.00006 -0.00006 0.09312 D92 -3.04851 -0.00000 0.00000 -0.00006 -0.00006 -3.04858 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00985 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.708325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575587 2.602847 2 9 0 -3.555520 -0.939203 1.736263 3 9 0 -6.925956 -0.954099 -1.501479 4 8 0 -0.782205 0.310141 -1.217510 5 7 0 -2.177670 1.986197 0.806235 6 7 0 1.561675 -1.046285 0.238710 7 7 0 -1.968587 2.726227 -0.303388 8 7 0 -3.789740 3.459420 0.799833 9 7 0 8.652816 0.785373 -1.743774 10 6 0 -1.501966 -0.187016 -0.117409 11 6 0 -0.865043 -1.549569 0.272170 12 6 0 -1.371999 0.812385 1.051566 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773320 -2.476909 -0.936298 15 6 0 0.490031 -1.368816 0.889342 16 6 0 -3.929120 -0.765151 0.447854 17 6 0 -3.408111 -0.224610 -1.795767 18 6 0 2.653997 -0.937598 1.067525 19 6 0 -5.261120 -0.958820 0.142351 20 6 0 -4.735914 -0.409049 -2.155707 21 6 0 -3.272572 2.426764 1.439579 22 6 0 2.394062 -1.187716 2.387598 23 6 0 -5.639507 -0.773212 -1.175261 24 6 0 3.949912 -0.572971 0.485801 25 6 0 -2.960317 3.596860 -0.258796 26 6 0 5.119909 -0.547973 1.251936 27 6 0 4.023274 -0.240673 -0.870659 28 6 0 6.329640 -0.198280 0.684506 29 6 0 5.228542 0.109737 -1.449164 30 6 0 6.390551 0.133361 -0.673020 31 6 0 7.638645 0.493272 -1.263965 32 1 0 -1.521599 -1.989182 1.023950 33 1 0 -0.327894 1.109800 1.131719 34 1 0 -1.694873 0.379524 1.993343 35 1 0 -0.095305 -2.053743 -1.672942 36 1 0 -1.753098 -2.610036 -1.391971 37 1 0 -0.396280 -3.451820 -0.632665 38 1 0 -1.016356 1.248819 -1.307196 39 1 0 -2.679272 0.054716 -2.541713 40 1 0 -5.972491 -1.239952 0.903177 41 1 0 -5.070491 -0.274790 -3.173319 42 1 0 -3.641625 1.975391 2.345280 43 1 0 3.068412 -1.165619 3.226096 44 1 0 -3.080730 4.355178 -1.014016 45 1 0 5.090455 -0.809644 2.300149 46 1 0 3.118788 -0.260821 -1.459954 47 1 0 7.229062 -0.182762 1.282652 48 1 0 5.277279 0.366125 -2.497553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524676 4.239919 6.278902 0.000000 5 N 4.943229 3.364727 6.042938 2.975237 0.000000 6 N 2.557741 5.332899 8.664678 3.074775 4.847755 7 N 5.856298 4.484853 6.289334 2.842639 1.350046 8 N 7.009568 4.503292 5.883115 4.799261 2.183849 9 N 9.330412 12.811256 15.677455 9.461629 11.191245 10 C 3.789583 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546216 2.881776 6.362778 2.397668 1.444689 13 C 4.969321 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153042 6.363436 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979313 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196127 3.606606 3.604718 2.741482 3.629334 18 C 2.534165 6.245424 9.918445 4.311116 5.653482 19 C 6.516561 2.334526 2.339632 4.849759 4.315266 20 C 7.348906 4.101441 2.349761 4.126653 4.588564 21 C 5.786585 3.390843 5.781632 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032797 5.785773 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617696 11.062507 5.106279 6.648254 25 C 6.974701 4.991031 6.162935 4.057811 2.083522 26 C 4.695919 8.697742 12.363216 6.455190 7.737916 27 C 4.961598 8.045005 10.990566 4.849364 6.798723 28 C 6.066681 9.968528 13.455877 7.379329 8.784139 29 C 6.276376 9.402497 12.201078 6.018546 7.966172 30 C 6.750103 10.289770 13.386496 7.195564 8.890197 31 C 8.173334 11.677443 14.638268 8.422969 10.142712 32 H 2.790246 2.397224 6.054442 3.295107 4.035030 33 H 3.243311 3.870589 7.397826 2.522842 2.072603 34 H 3.182725 2.295024 6.430906 3.338766 2.055168 35 H 4.383059 4.983769 6.920723 2.503437 5.177227 36 H 4.821985 3.978223 5.432549 3.082288 5.112507 37 H 3.909383 4.680370 7.044865 3.826661 5.900493 38 H 5.133777 4.527409 6.309831 0.971590 2.521700 39 H 6.389514 4.478477 4.487106 2.327578 3.897561 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296692 5.180789 2.588292 4.749392 5.414547 42 H 5.646886 2.978787 5.845195 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062240 6.581114 44 H 7.928740 5.984976 6.573569 4.656926 3.121042 45 H 4.426278 8.665312 12.604260 6.936568 7.929322 46 H 4.887391 7.431177 10.068726 3.950003 6.183622 47 H 6.765478 10.820591 14.446830 8.406793 9.665298 48 H 7.096328 9.881671 12.314792 6.193464 8.313599 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018110 2.251947 0.000000 9 N 7.587456 10.892926 12.978354 0.000000 10 C 3.201728 2.956232 4.401334 10.330063 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566768 2.419629 3.593833 10.407285 1.543437 13 C 4.633332 3.283985 4.146961 11.748515 1.526392 14 C 2.979854 5.376045 6.881348 10.007325 2.538723 15 C 1.294515 4.923087 6.452621 8.843353 2.525520 16 C 5.501964 4.074036 4.241499 12.865165 2.558288 17 C 5.432589 3.606502 4.522705 12.103253 2.540017 18 C 1.375469 6.055683 7.805586 6.845280 4.386282 19 C 6.824036 4.961756 4.702987 14.149109 3.846348 20 C 6.767491 4.573745 4.959387 13.448213 3.829148 21 C 6.072405 2.197269 1.320270 12.451618 3.520101 22 C 2.308807 6.449268 7.896599 7.754568 4.738723 23 C 7.343767 5.146056 5.023725 14.388291 4.310675 24 C 2.447194 6.821742 8.732755 5.378978 5.498709 25 C 6.500363 1.320424 1.351861 12.040535 4.057647 26 C 3.733092 7.961545 9.779849 4.820117 6.771605 27 C 2.817655 6.710193 8.804795 4.821593 5.576607 28 C 4.863264 8.853770 10.760758 3.501609 7.872563 29 C 4.198954 7.743222 9.879664 3.502704 6.867414 30 C 5.053796 8.759838 10.810656 2.586403 7.918533 31 C 6.446536 9.909980 11.986045 1.159346 9.237324 32 H 3.318469 4.919014 5.906095 10.903081 2.133281 33 H 3.002771 2.713713 4.197051 9.435405 2.149535 34 H 3.964439 3.294982 3.911354 11.009334 2.193959 35 H 2.723044 5.313471 7.082262 9.197567 2.807676 36 H 4.011503 5.450427 6.766847 10.951512 2.749291 37 H 3.221721 6.383482 7.831530 10.053582 3.485251 38 H 3.782006 2.024132 4.125286 9.690112 1.926923 39 H 5.189276 3.556985 4.898069 11.383619 2.705870 40 H 7.565889 5.763473 5.182584 15.000263 4.704876 41 H 7.498184 5.183089 5.600945 13.838233 4.699006 42 H 6.375146 3.221530 2.147717 13.011141 3.913947 43 H 3.347980 7.278399 8.620440 7.726030 5.746743 44 H 7.231670 2.096506 2.143625 12.286259 4.891619 45 H 4.093631 8.313294 9.966630 5.620303 7.049274 46 H 2.434546 6.011779 8.165451 5.639197 4.812405 47 H 5.827072 9.776221 11.615189 3.481898 8.842571 48 H 4.825739 7.930134 10.131736 3.483992 7.206193 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847735 4.481988 17 C 3.535403 3.650810 1.392152 3.571227 4.869757 18 C 3.659336 4.389914 5.858012 4.258085 2.213695 19 C 4.437491 4.369107 2.443040 4.858850 5.813934 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161344 6.495273 24 C 4.917639 5.528295 6.988330 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146771 6.635933 8.274188 6.575661 4.716039 27 C 5.187958 5.823474 7.003819 5.292672 4.105376 28 C 7.332085 7.776338 9.373392 7.633557 5.959290 29 C 6.545843 7.093272 8.268676 6.555617 5.487095 30 C 7.507948 7.980755 9.375649 7.629146 6.285987 31 C 8.879505 9.308879 10.672530 8.926953 7.694594 32 H 1.090641 2.805694 2.628628 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164082 2.621313 34 H 2.715226 1.085615 2.893404 4.194194 3.008208 35 H 2.151778 4.155428 3.522562 1.086930 2.716071 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727813 38 H 3.216873 2.425018 2.681649 3.752024 3.734434 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155585 5.039705 3.415712 5.652000 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511266 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009794 45 H 6.334678 6.778883 8.536795 6.902044 4.844269 46 H 4.531229 5.256108 6.165927 4.509298 3.695566 47 H 8.270658 8.661523 10.351789 8.615392 6.853901 48 H 7.004954 7.550384 8.521504 6.865138 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380240 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406302 4.185167 6.825071 4.135130 4.807212 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711512 1.466544 9.225505 9.080089 25 C 4.523833 4.143239 7.337640 5.119456 4.774759 26 C 9.087279 9.062019 2.503306 10.448241 10.429218 27 C 8.078002 7.488763 2.473293 9.367064 8.854551 28 C 10.277135 10.048694 3.768772 11.628330 11.426186 29 C 9.392916 8.650069 3.749522 10.663383 10.002936 30 C 10.419179 9.869269 4.258906 11.731117 11.237918 31 C 11.761256 11.082824 5.685943 13.057190 12.439417 32 H 2.761575 3.824062 4.306196 3.977799 4.789454 33 H 4.117273 4.454050 3.617683 5.440106 5.704798 34 H 2.947994 4.202084 4.637308 4.235026 5.204267 35 H 4.566879 3.786225 4.039133 5.583886 4.947053 36 H 3.394648 2.931276 5.316827 4.169758 3.784816 37 H 4.568005 4.564956 4.303039 5.521084 5.514575 38 H 3.952274 2.851348 4.887864 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345661 4.694976 7.053582 4.010642 5.209790 43 H 7.539526 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657550 8.076719 5.859169 5.171166 45 H 9.207915 9.452217 2.733507 10.575133 10.796882 46 H 7.318954 6.535633 2.657482 8.560224 7.886849 47 H 11.204512 11.073747 4.641905 12.566113 12.451273 48 H 9.732060 8.733698 4.614226 10.944516 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878603 2.532867 9.734279 0.000000 25 C 2.085930 7.652774 5.207254 8.105133 0.000000 26 C 8.906067 3.021464 11.032093 1.398743 9.206086 27 C 8.104431 3.763969 9.682238 1.398495 7.991970 28 C 9.983160 4.400941 12.126408 2.417226 10.079495 29 C 9.272669 4.943521 10.907296 2.417659 8.979667 30 C 10.153754 5.204282 12.074619 2.792577 9.980288 31 C 11.406235 6.607971 13.338710 4.219633 11.089663 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240418 3.776884 6.089428 4.642042 3.879259 34 H 2.643290 4.396711 5.189315 5.919758 4.126104 35 H 6.313300 4.840964 5.711884 4.818365 6.491334 36 H 5.974600 5.788529 4.304076 6.340346 6.423941 37 H 6.864766 4.694056 5.912765 5.331804 7.509857 38 H 3.744708 5.587410 5.047727 5.585479 3.223573 39 H 4.672184 7.181954 3.363874 7.314774 4.223444 40 H 4.584986 8.497379 2.156068 9.953550 5.815335 41 H 5.640012 9.352902 2.136455 9.738878 5.285541 42 H 1.077141 6.814437 4.892909 8.220903 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501059 5.733562 8.715850 1.076988 45 H 9.008615 2.724173 11.278825 2.156087 9.527876 46 H 7.515311 4.023434 8.777889 2.138731 7.299315 47 H 10.822134 5.060441 13.114498 3.397066 10.976569 48 H 9.635726 5.881502 11.055441 3.397677 9.127304 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365823 33 H 5.695720 4.976540 6.799546 6.207661 7.024814 34 H 6.917456 6.425291 8.151057 7.736751 8.517287 35 H 6.166094 4.570949 7.090855 5.751006 6.917340 36 H 7.647259 6.265151 8.686712 7.492912 8.623348 37 H 6.512480 5.468141 7.586729 6.707457 7.675690 38 H 6.887044 5.273237 7.747557 6.349520 7.517226 39 H 8.693805 6.914029 9.572512 7.983120 9.260663 40 H 11.119434 10.200999 12.348090 11.524682 12.538548 41 H 11.113135 9.380830 12.035433 10.449433 11.737698 42 H 9.182987 8.602551 10.339687 9.826409 10.637093 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819670 8.462226 10.591224 9.341152 10.375219 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341771 3.322685 0.000000 34 H 9.886231 2.565251 1.773227 0.000000 35 H 8.152824 3.051509 4.234173 4.681992 0.000000 36 H 9.892003 2.505140 4.715654 4.516770 1.771068 37 H 8.973422 2.479925 4.891432 4.823014 1.768440 38 H 8.688024 4.021711 2.538033 3.479888 3.448046 39 H 10.405978 4.269857 4.487347 4.652018 3.446338 40 H 13.891133 4.515127 6.118419 4.702039 6.468381 41 H 12.874691 5.757677 6.553065 6.206232 5.492566 42 H 11.935988 4.685964 3.633565 2.541750 6.704954 43 H 6.618126 5.157122 4.593348 5.157135 5.899020 44 H 11.396569 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836611 5.865833 6.895573 6.650213 46 H 4.586521 5.539874 4.524929 5.958745 3.686507 47 H 2.666466 8.938912 7.668186 8.969832 8.116802 48 H 2.667199 8.010818 6.718827 8.293325 5.949825 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929470 4.789102 0.000000 39 H 3.046409 4.599164 2.390649 0.000000 40 H 4.994809 6.192358 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556372 5.338335 4.225048 43 H 6.830801 5.667525 6.562437 8.233633 9.334849 44 H 7.100681 8.264438 3.741265 4.581376 6.583570 45 H 7.981690 6.759197 7.385347 9.195618 11.159098 46 H 5.409132 4.818982 4.404743 5.906544 9.444281 47 H 9.681140 8.514754 8.760346 10.623430 13.249252 48 H 7.714016 7.088285 6.465752 7.962766 11.861778 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482549 4.154861 9.288149 0.000000 45 H 11.553776 9.165570 2.252277 10.218970 0.000000 46 H 8.366606 8.073638 4.772867 7.742114 4.281011 47 H 13.082170 11.133671 4.696168 11.496060 2.449882 48 H 10.389600 10.275681 6.323408 9.379219 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941411425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543170953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2261 1720. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000536 -0.000003481 -0.000002307 2 9 0.000000347 -0.000003679 -0.000000873 3 9 0.000000048 -0.000000319 -0.000001001 4 8 -0.000000219 0.000001705 0.000000468 5 7 -0.000000648 -0.000002060 0.000003070 6 7 0.000000434 0.000000118 -0.000001225 7 7 -0.000001065 -0.000000081 0.000004091 8 7 -0.000000995 -0.000002151 0.000004948 9 7 -0.000000578 0.000005488 0.000000924 10 6 -0.000000253 -0.000000729 0.000000275 11 6 0.000000563 -0.000000619 -0.000002056 12 6 -0.000000168 -0.000002122 0.000001354 13 6 0.000000240 -0.000000264 -0.000000611 14 6 0.000000772 0.000001114 -0.000003148 15 6 0.000000533 -0.000001023 -0.000001727 16 6 0.000000403 -0.000001882 -0.000000769 17 6 0.000000033 0.000001350 0.000000096 18 6 0.000000372 -0.000000517 -0.000001315 19 6 -0.000000140 -0.000002073 -0.000001230 20 6 -0.000000062 0.000001348 -0.000000194 21 6 -0.000000645 -0.000003288 0.000003468 22 6 0.000000489 -0.000002519 -0.000001628 23 6 0.000000627 -0.000000242 -0.000000474 24 6 0.000000081 0.000000642 -0.000000943 25 6 -0.000001535 -0.000000755 0.000005316 26 6 0.000000238 0.000000030 -0.000001012 27 6 -0.000000088 0.000002585 -0.000000129 28 6 -0.000000072 0.000001226 -0.000000510 29 6 0.000000001 0.000003842 0.000000203 30 6 -0.000000185 0.000003188 0.000000121 31 6 0.000000115 0.000004336 0.000000418 32 1 0.000000742 -0.000001996 -0.000002539 33 1 -0.000000338 -0.000001716 0.000001623 34 1 -0.000000116 -0.000003366 0.000000820 35 1 0.000000579 0.000002337 -0.000002739 36 1 0.000000752 0.000001314 -0.000003483 37 1 0.000001151 0.000000742 -0.000004700 38 1 -0.000000453 0.000001517 0.000001906 39 1 -0.000000164 0.000002606 0.000000318 40 1 0.000000507 -0.000003332 -0.000001308 41 1 -0.000000090 0.000002695 0.000000026 42 1 -0.000000751 -0.000004568 0.000003196 43 1 0.000000500 -0.000003427 -0.000001631 44 1 -0.000001613 0.000000337 0.000006449 45 1 0.000000331 -0.000001494 -0.000001139 46 1 -0.000000043 0.000003126 -0.000000373 47 1 0.000000090 0.000000703 -0.000000436 48 1 -0.000000262 0.000005353 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006449 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000076 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= 5.00D-11 DEPred=-2.71D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.28260001D-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= 1.88954765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004180 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000042 0.000004 NO Predicted change in Energy=-1.847378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575624 2.602850 2 9 0 -3.555521 -0.939174 1.736273 3 9 0 -6.925961 -0.954078 -1.501466 4 8 0 -0.782201 0.310111 -1.217518 5 7 0 -2.177644 1.986196 0.806213 6 7 0 1.561669 -1.046296 0.238717 7 7 0 -1.968551 2.726216 -0.303415 8 7 0 -3.789701 3.459432 0.799794 9 7 0 8.652784 0.785452 -1.743768 10 6 0 -1.501963 -0.187033 -0.117410 11 6 0 -0.865049 -1.549586 0.272179 12 6 0 -1.371983 0.812378 1.051554 13 6 0 -2.968244 -0.396572 -0.486170 14 6 0 -0.773335 -2.476937 -0.936280 15 6 0 0.490027 -1.368836 0.889349 16 6 0 -3.929121 -0.765135 0.447863 17 6 0 -3.408109 -0.224629 -1.795766 18 6 0 2.653992 -0.937615 1.067530 19 6 0 -5.261124 -0.958795 0.142364 20 6 0 -4.735915 -0.409060 -2.155702 21 6 0 -3.272545 2.426777 1.439549 22 6 0 2.394061 -1.187746 2.387602 23 6 0 -5.639510 -0.773200 -1.175250 24 6 0 3.949903 -0.572972 0.485807 25 6 0 -2.960275 3.596856 -0.258835 26 6 0 5.119911 -0.548025 1.251926 27 6 0 4.023248 -0.240606 -0.870637 28 6 0 6.329636 -0.198313 0.684497 29 6 0 5.228510 0.109824 -1.449142 30 6 0 6.390531 0.133398 -0.673013 31 6 0 7.638619 0.493330 -1.263958 32 1 0 -1.521606 -1.989188 1.023965 33 1 0 -0.327874 1.109784 1.131699 34 1 0 -1.694859 0.379531 1.993338 35 1 0 -0.095328 -2.053776 -1.672934 36 1 0 -1.753116 -2.610070 -1.391944 37 1 0 -0.396290 -3.451845 -0.632643 38 1 0 -1.016341 1.248791 -1.307208 39 1 0 -2.679268 0.054678 -2.541717 40 1 0 -5.972496 -1.239910 0.903195 41 1 0 -5.070492 -0.274811 -3.173314 42 1 0 -3.641605 1.975413 2.345252 43 1 0 3.068412 -1.165650 3.226099 44 1 0 -3.080679 4.355171 -1.014060 45 1 0 5.090469 -0.809753 2.300125 46 1 0 3.118753 -0.260716 -1.459921 47 1 0 7.229068 -0.182834 1.282630 48 1 0 5.277235 0.366265 -2.497518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943249 3.364721 6.042939 2.975232 0.000000 6 N 2.557740 5.332896 8.664675 3.074766 4.847733 7 N 5.856316 4.484851 6.289340 2.842635 1.350046 8 N 7.009590 4.503285 5.883111 4.799253 2.183849 9 N 9.330413 12.811235 15.677435 9.461597 11.191173 10 C 3.789592 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384227 3.809180 12 C 3.546234 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953790 4.153049 6.363438 2.801216 4.992787 15 C 1.744154 4.155521 7.802878 2.979314 4.287146 16 C 5.207237 1.352726 3.580032 3.719241 3.281144 17 C 6.196131 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245421 9.918443 4.311112 5.653464 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588566 21 C 5.786607 3.390833 5.781626 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785774 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617687 11.062500 5.106266 6.648220 25 C 6.974721 4.991027 6.162938 4.057805 2.083522 26 C 4.695921 8.697742 12.363215 6.455189 7.737909 27 C 4.961596 8.044981 10.990549 4.849325 6.798642 28 C 6.066682 9.968523 13.455871 7.379321 8.784117 29 C 6.276374 9.402472 12.201057 6.018505 7.966085 30 C 6.750103 10.289753 13.386482 7.195539 8.890140 31 C 8.173335 11.677425 14.638251 8.422941 10.142647 32 H 2.790240 2.397233 6.054445 3.295109 4.035031 33 H 3.243333 3.870587 7.397826 2.522838 2.072604 34 H 3.182743 2.295023 6.430909 3.338766 2.055169 35 H 4.383058 4.983771 6.920714 2.503430 5.177217 36 H 4.821974 3.978228 5.432553 3.082298 5.112512 37 H 3.909364 4.680387 7.044877 3.826659 5.900493 38 H 5.133789 4.527407 6.309832 0.971590 2.521693 39 H 6.389517 4.478477 4.487105 2.327576 3.897565 40 H 6.933896 2.574146 2.602535 5.817143 4.981773 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646911 2.978773 5.845182 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062245 6.581115 44 H 7.928759 5.984973 6.573574 4.656920 3.121043 45 H 4.426281 8.665323 12.604266 6.936581 7.929348 46 H 4.887387 7.431144 10.068702 3.949942 6.183509 47 H 6.765480 10.820592 14.446828 8.406792 9.665293 48 H 7.096325 9.881637 12.314764 6.193409 8.313485 6 7 8 9 10 6 N 0.000000 7 N 5.195017 0.000000 8 N 7.018088 2.251947 0.000000 9 N 7.587455 10.892839 12.978263 0.000000 10 C 3.201718 2.956234 4.401331 10.330037 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566748 2.419630 3.593833 10.407234 1.543436 13 C 4.633326 3.283990 4.146959 11.748490 1.526391 14 C 2.979865 5.376045 6.881345 10.007344 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501960 4.074038 4.241493 12.865143 2.558287 17 C 5.432582 3.606511 4.522704 12.103227 2.540016 18 C 1.375468 6.055663 7.805568 6.845280 4.386276 19 C 6.824034 4.961760 4.702981 14.149089 3.846347 20 C 6.767486 4.573753 4.959386 13.448190 3.829148 21 C 6.072384 2.197268 1.320271 12.451543 3.520097 22 C 2.308807 6.449268 7.896601 7.754569 4.738725 23 C 7.343763 5.146061 5.023721 14.388269 4.310674 24 C 2.447192 6.821701 8.732717 5.378979 5.498696 25 C 6.500338 1.320424 1.351860 12.040439 4.057646 26 C 3.733089 7.961534 9.779843 4.820118 6.771603 27 C 2.817654 6.710099 8.804703 4.821593 5.576574 28 C 4.863261 8.853742 10.760733 3.501611 7.872555 29 C 4.198953 7.743119 9.879561 3.502703 6.867380 30 C 5.053794 8.759769 10.810587 2.586403 7.918512 31 C 6.446535 9.909901 11.985964 1.159346 9.237300 32 H 3.318470 4.919018 5.906096 10.903081 2.133281 33 H 3.002744 2.713711 4.197053 9.435345 2.149533 34 H 3.964423 3.294983 3.911356 11.009289 2.193960 35 H 2.723062 5.313461 7.082249 9.197592 2.807669 36 H 4.011514 5.450436 6.766850 10.951535 2.749295 37 H 3.221729 6.383481 7.831530 10.053608 3.485251 38 H 3.781990 2.024126 4.125278 9.690059 1.926925 39 H 5.189268 3.556996 4.898072 11.383591 2.705870 40 H 7.565888 5.763475 5.182577 15.000244 4.704875 41 H 7.498180 5.183099 5.600945 13.838210 4.699006 42 H 6.375130 3.221530 2.147717 13.011076 3.913943 43 H 3.347980 7.278399 8.620444 7.726033 5.746745 44 H 7.231645 2.096506 2.143625 12.286152 4.891619 45 H 4.093627 8.313318 9.966662 5.620306 7.049285 46 H 2.434547 6.011649 8.165326 5.639197 4.812357 47 H 5.827069 9.776211 11.615184 3.481901 8.842569 48 H 4.825738 7.929998 10.131598 3.483990 7.206149 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847740 4.481990 17 C 3.535401 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389898 5.858007 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858856 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528267 6.988319 5.287380 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154755 26 C 6.146769 6.635928 8.274186 6.575659 4.716038 27 C 5.187957 5.823411 7.003791 5.292701 4.105374 28 C 7.332083 7.776321 9.373385 7.633561 5.959289 29 C 6.545842 7.093207 8.268647 6.555647 5.487093 30 C 7.507946 7.980713 9.375630 7.629163 6.285986 31 C 8.879504 9.308832 10.672508 8.926972 7.694593 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164077 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155422 3.522553 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752025 3.734432 39 H 3.712555 3.898038 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652007 6.463824 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942926 2.859631 3.754555 6.230478 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334675 6.778903 8.536803 6.902030 4.844267 46 H 4.531228 5.256020 6.165888 4.509344 3.695564 47 H 8.270656 8.661520 10.351787 8.615389 6.853899 48 H 7.004953 7.550301 8.521465 6.865177 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185164 6.825054 4.135122 4.807208 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881458 7.711501 1.466544 9.225498 9.080080 25 C 4.523832 4.143244 7.337620 5.119455 4.774764 26 C 9.087279 9.062016 2.503305 10.448241 10.429215 27 C 8.077979 7.488737 2.473292 9.367044 8.854529 28 C 10.277129 10.048685 3.768772 11.628326 11.426179 29 C 9.392890 8.650040 3.749521 10.663360 10.002911 30 C 10.419162 9.869250 4.258906 11.731103 11.237900 31 C 11.761237 11.082802 5.685943 13.057174 12.439397 32 H 2.761581 3.824061 4.306196 3.977804 4.789454 33 H 4.117272 4.454049 3.617663 5.440106 5.704797 34 H 2.947996 4.202088 4.637294 4.235028 5.204270 35 H 4.566875 3.786210 4.039149 5.583882 4.947040 36 H 3.394654 2.931280 5.316834 4.169764 3.784819 37 H 4.568019 4.564957 4.303041 5.521100 5.514580 38 H 3.952273 2.851352 4.887852 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694970 7.053570 4.010628 5.209781 43 H 7.539528 8.249241 2.209788 8.884446 9.510190 44 H 5.392087 4.657558 8.076698 5.859171 5.171174 45 H 9.207924 9.452223 2.733506 10.575142 10.796887 46 H 7.318921 6.535596 2.657480 8.560196 7.886819 47 H 11.204512 11.073743 4.641905 12.566113 12.451269 48 H 9.732026 8.733660 4.614225 10.944486 10.048937 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878570 2.532867 9.734271 0.000000 25 C 2.085930 7.652774 5.207256 8.105092 0.000000 26 C 8.906063 3.021467 11.032091 1.398743 9.206076 27 C 8.104349 3.763967 9.682217 1.398494 7.991872 28 C 9.983140 4.400943 12.126402 2.417226 10.079466 29 C 9.272580 4.943520 10.907273 2.417658 8.979556 30 C 10.153695 5.204283 12.074603 2.792577 9.980213 31 C 11.406168 6.607973 13.338692 4.219634 11.089577 32 H 4.768568 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776886 6.089427 4.642006 3.879259 34 H 2.643291 4.396711 5.189317 5.919734 4.126105 35 H 6.313288 4.840972 5.711875 4.818385 6.491321 36 H 5.974600 5.788527 4.304080 6.340358 6.423948 37 H 6.864766 4.694047 5.912776 5.331813 7.509857 38 H 3.744700 5.587412 5.047728 5.585454 3.223566 39 H 4.672184 7.181954 3.363874 7.314762 4.223451 40 H 4.584976 8.497379 2.156069 9.953543 5.815333 41 H 5.640008 9.352902 2.136454 9.738870 5.285548 42 H 1.077141 6.814443 4.892896 8.220876 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501059 5.733567 8.715806 1.076988 45 H 9.008647 2.724179 11.278830 2.156086 9.527904 46 H 7.515199 4.023430 8.777861 2.138730 7.299182 47 H 10.822132 5.060445 13.114496 3.397066 10.976560 48 H 9.635608 5.881500 11.055410 3.397676 9.127157 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695713 4.976461 6.799526 6.207582 7.024762 34 H 6.917452 6.425237 8.151043 7.736695 8.517249 35 H 6.166102 4.570988 7.090867 5.751043 6.917365 36 H 7.647260 6.265182 8.686718 7.492944 8.623367 37 H 6.512469 5.468182 7.586726 6.707499 7.675711 38 H 6.887039 5.273173 7.747540 6.349453 7.517184 39 H 8.693800 6.914001 9.572503 7.983089 9.260642 40 H 11.119434 10.200979 12.348085 11.524661 12.538534 41 H 11.113132 9.380810 12.035426 10.449409 11.737682 42 H 9.182988 8.602480 10.339674 9.826332 10.637044 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819659 8.462122 10.591192 9.341033 10.375138 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341715 3.322684 0.000000 34 H 9.886190 2.565255 1.773228 0.000000 35 H 8.152849 3.051509 4.234166 4.681990 0.000000 36 H 9.892026 2.505136 4.715655 4.516773 1.771068 37 H 8.973446 2.479929 4.891425 4.823017 1.768440 38 H 8.687976 4.021713 2.538027 3.479886 3.448039 39 H 10.405954 4.269854 4.487347 4.652022 3.446318 40 H 13.891117 4.515133 6.118417 4.702040 6.468379 41 H 12.874672 5.757676 6.553065 6.206235 5.492551 42 H 11.935931 4.685965 3.633571 2.541752 6.704944 43 H 6.618128 5.157119 4.593351 5.157135 5.899029 44 H 11.396474 6.843621 4.766000 5.174036 7.100777 45 H 4.570972 6.836606 5.865858 6.895592 6.650209 46 H 4.586522 5.539876 4.524821 5.958672 3.686564 47 H 2.666467 8.938910 7.668182 8.969829 8.116807 48 H 2.667199 8.010820 6.718727 8.293254 5.949872 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046411 4.599158 2.390657 0.000000 40 H 4.994814 6.192376 5.970175 4.938495 0.000000 41 H 4.430767 6.196509 4.715915 2.495081 4.285202 42 H 6.209645 6.989640 4.556365 5.338331 4.225031 43 H 6.830798 5.667516 6.562439 8.233633 9.334850 44 H 7.100690 8.264437 3.741259 4.581386 6.583571 45 H 7.981677 6.759164 7.385363 9.195623 11.159106 46 H 5.409177 4.819048 4.404649 5.906505 9.444254 47 H 9.681139 8.514740 8.760341 10.623425 13.249252 48 H 7.714059 7.088344 6.465662 7.962724 11.861749 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391720 7.460999 0.000000 44 H 5.482560 4.154860 9.288150 0.000000 45 H 11.553780 9.165605 2.252289 10.218998 0.000000 46 H 8.366579 8.073541 4.772862 7.741974 4.281010 47 H 13.082166 11.133675 4.696174 11.496049 2.449883 48 H 10.389568 10.275578 6.323405 9.379059 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896741 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954996121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2556755522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000675 -0.000003321 -0.000001968 2 9 0.000000382 -0.000003647 -0.000001171 3 9 0.000000340 -0.000000280 -0.000000841 4 8 -0.000000198 0.000001241 0.000000708 5 7 -0.000000856 -0.000001712 0.000003051 6 7 0.000000222 0.000000213 -0.000001532 7 7 -0.000000875 -0.000000394 0.000003968 8 7 -0.000001401 -0.000002744 0.000005387 9 7 -0.000000245 0.000005382 0.000000850 10 6 0.000000246 -0.000000104 -0.000000294 11 6 0.000000487 -0.000000746 -0.000001969 12 6 -0.000000351 -0.000001863 0.000001336 13 6 -0.000000047 -0.000000416 -0.000000050 14 6 0.000000791 0.000001002 -0.000003404 15 6 0.000000439 -0.000001096 -0.000001831 16 6 0.000000191 -0.000002071 -0.000000736 17 6 -0.000000064 0.000001334 -0.000000102 18 6 0.000000298 -0.000000586 -0.000001293 19 6 0.000000625 -0.000001995 -0.000000784 20 6 0.000000092 0.000001417 -0.000000281 21 6 -0.000000887 -0.000003032 0.000003856 22 6 0.000000443 -0.000002564 -0.000001556 23 6 -0.000000150 -0.000000349 -0.000000864 24 6 0.000000289 0.000000724 -0.000000760 25 6 -0.000001053 -0.000000593 0.000005310 26 6 0.000000204 0.000000009 -0.000000705 27 6 0.000000107 0.000002628 -0.000000556 28 6 0.000000159 0.000001250 -0.000000363 29 6 -0.000000186 0.000003830 -0.000000003 30 6 -0.000000069 0.000003133 -0.000000007 31 6 -0.000000571 0.000004464 0.000000604 32 1 0.000000662 -0.000001943 -0.000002612 33 1 -0.000000408 -0.000001691 0.000001771 34 1 -0.000000060 -0.000003383 0.000000690 35 1 0.000000612 0.000002288 -0.000002721 36 1 0.000000847 0.000001362 -0.000003422 37 1 0.000001117 0.000000754 -0.000004672 38 1 -0.000000567 0.000001449 0.000001961 39 1 -0.000000165 0.000002657 0.000000345 40 1 0.000000378 -0.000003344 -0.000001367 41 1 -0.000000064 0.000002697 -0.000000069 42 1 -0.000000504 -0.000004515 0.000002926 43 1 0.000000524 -0.000003500 -0.000001601 44 1 -0.000001574 0.000000389 0.000006308 45 1 0.000000349 -0.000001442 -0.000001254 46 1 0.000000015 0.000003114 -0.000000346 47 1 0.000000073 0.000000703 -0.000000403 48 1 -0.000000272 0.000005289 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000069 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 DE= 2.14D-11 DEPred=-1.85D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.34502815D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005451 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.805383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575578 2.602846 2 9 0 -3.555520 -0.939211 1.736259 3 9 0 -6.925954 -0.954102 -1.501485 4 8 0 -0.782206 0.310149 -1.217507 5 7 0 -2.177677 1.986196 0.806242 6 7 0 1.561677 -1.046283 0.238708 7 7 0 -1.968595 2.726230 -0.303378 8 7 0 -3.789750 3.459416 0.799844 9 7 0 8.652824 0.785353 -1.743777 10 6 0 -1.501967 -0.187013 -0.117408 11 6 0 -0.865042 -1.549565 0.272168 12 6 0 -1.372004 0.812385 1.051570 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773317 -2.476902 -0.936302 15 6 0 0.490033 -1.368811 0.889340 16 6 0 -3.929120 -0.765155 0.447852 17 6 0 -3.408111 -0.224604 -1.795767 18 6 0 2.653999 -0.937594 1.067523 19 6 0 -5.261119 -0.958826 0.142346 20 6 0 -4.735913 -0.409045 -2.155709 21 6 0 -3.272580 2.426760 1.439587 22 6 0 2.394062 -1.187709 2.387596 23 6 0 -5.639506 -0.773214 -1.175265 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960327 3.596861 -0.258785 26 6 0 5.119908 -0.547955 1.251939 27 6 0 4.023282 -0.240695 -0.870666 28 6 0 6.329640 -0.198267 0.684509 29 6 0 5.228551 0.109710 -1.449172 30 6 0 6.390556 0.133351 -0.673023 31 6 0 7.638651 0.493257 -1.263968 32 1 0 -1.521596 -1.989181 1.023947 33 1 0 -0.327899 1.109803 1.131725 34 1 0 -1.694878 0.379521 1.993346 35 1 0 -0.095304 -2.053733 -1.672946 36 1 0 -1.753095 -2.610030 -1.391975 37 1 0 -0.396275 -3.451813 -0.632672 38 1 0 -1.016359 1.248827 -1.307190 39 1 0 -2.679272 0.054726 -2.541712 40 1 0 -5.972490 -1.239963 0.903171 41 1 0 -5.070490 -0.274782 -3.173320 42 1 0 -3.641632 1.975383 2.345287 43 1 0 3.068412 -1.165612 3.226095 44 1 0 -3.080741 4.355181 -1.014003 45 1 0 5.090450 -0.809607 2.300156 46 1 0 3.118799 -0.260856 -1.459966 47 1 0 7.229060 -0.182734 1.282659 48 1 0 5.277292 0.366080 -2.497565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524672 4.239918 6.278903 0.000000 5 N 4.943224 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332901 8.664678 3.074777 4.847762 7 N 5.856292 4.484853 6.289333 2.842639 1.350046 8 N 7.009562 4.503294 5.883115 4.799261 2.183849 9 N 9.330413 12.811263 15.677460 9.461637 11.191264 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546211 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653487 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588563 21 C 5.786580 3.390845 5.781632 4.212144 1.339416 22 C 1.711089 5.990286 10.101596 5.032795 5.785772 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617699 11.062508 5.106282 6.648263 25 C 6.974695 4.991032 6.162935 4.057811 2.083522 26 C 4.695918 8.697742 12.363216 6.455188 7.737915 27 C 4.961599 8.045013 10.990571 4.849375 6.798747 28 C 6.066680 9.968529 13.455877 7.379330 8.784142 29 C 6.276377 9.402506 12.201083 6.018558 7.966198 30 C 6.750103 10.289775 13.386499 7.195570 8.890213 31 C 8.173334 11.677449 14.638272 8.422976 10.142729 32 H 2.790246 2.397222 6.054443 3.295107 4.035029 33 H 3.243305 3.870589 7.397826 2.522842 2.072603 34 H 3.182720 2.295024 6.430906 3.338766 2.055168 35 H 4.383061 4.983767 6.920720 2.503437 5.177227 36 H 4.821987 3.978219 5.432547 3.082290 5.112507 37 H 3.909387 4.680367 7.044864 3.826661 5.900493 38 H 5.133772 4.527410 6.309831 0.971590 2.521700 39 H 6.389512 4.478477 4.487106 2.327578 3.897559 40 H 6.933890 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180789 2.588292 4.749392 5.414546 42 H 5.646882 2.978789 5.845195 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581112 44 H 7.928734 5.984977 6.573568 4.656926 3.121042 45 H 4.426277 8.665309 12.604258 6.936562 7.929311 46 H 4.887393 7.431188 10.068733 3.950022 6.183656 47 H 6.765477 10.820590 14.446830 8.406791 9.665295 48 H 7.096329 9.881682 12.314799 6.193480 8.313633 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892947 12.978377 0.000000 10 C 3.201731 2.956232 4.401334 10.330071 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566774 2.419629 3.593833 10.407299 1.543437 13 C 4.633334 3.283984 4.146961 11.748521 1.526392 14 C 2.979852 5.376045 6.881347 10.007321 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501965 4.074036 4.241500 12.865171 2.558288 17 C 5.432590 3.606501 4.522704 12.103258 2.540017 18 C 1.375469 6.055687 7.805591 6.845280 4.386284 19 C 6.824037 4.961756 4.702987 14.149114 3.846347 20 C 6.767492 4.573743 4.959386 13.448218 3.829148 21 C 6.072411 2.197269 1.320270 12.451638 3.520101 22 C 2.308807 6.449266 7.896598 7.754568 4.738722 23 C 7.343768 5.146055 5.023725 14.388295 4.310675 24 C 2.447194 6.821750 8.732764 5.378978 5.498713 25 C 6.500369 1.320424 1.351861 12.040559 4.057647 26 C 3.733093 7.961543 9.779847 4.820116 6.771604 27 C 2.817655 6.710219 8.804822 4.821593 5.576617 28 C 4.863265 8.853773 10.760762 3.501609 7.872565 29 C 4.198955 7.743250 9.879694 3.502704 6.867424 30 C 5.053797 8.759855 10.810674 2.586403 7.918539 31 C 6.446537 9.909999 11.986066 1.159346 9.237331 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002779 2.713713 4.197051 9.435421 2.149535 34 H 3.964444 3.294982 3.911354 11.009347 2.193959 35 H 2.723043 5.313471 7.082262 9.197564 2.807676 36 H 4.011502 5.450427 6.766846 10.951509 2.749291 37 H 3.221717 6.383482 7.831530 10.053573 3.485251 38 H 3.782009 2.024132 4.125287 9.690124 1.926923 39 H 5.189277 3.556983 4.898068 11.383625 2.705870 40 H 7.565890 5.763473 5.182585 15.000268 4.704876 41 H 7.498185 5.183087 5.600944 13.838238 4.699006 42 H 6.375152 3.221530 2.147717 13.011159 3.913948 43 H 3.347980 7.278396 8.620439 7.726030 5.746741 44 H 7.231676 2.096506 2.143625 12.286284 4.891619 45 H 4.093632 8.313281 9.966616 5.620303 7.049270 46 H 2.434546 6.011817 8.165489 5.639197 4.812421 47 H 5.827073 9.776218 11.615185 3.481898 8.842570 48 H 4.825739 7.930173 10.131776 3.483992 7.206207 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481988 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389918 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468624 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528302 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635932 8.274188 6.575663 4.716040 27 C 5.187959 5.823494 7.003826 5.292664 4.105377 28 C 7.332086 7.776340 9.373393 7.633559 5.959291 29 C 6.545844 7.093291 8.268685 6.555610 5.487095 30 C 7.507948 7.980767 9.375654 7.629143 6.285988 31 C 8.879506 9.308892 10.672535 8.926950 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621315 34 H 2.715226 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522561 1.086930 2.716071 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155584 5.039705 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511267 43 H 4.934082 5.325254 7.128366 5.814114 3.485650 44 H 6.436582 4.442721 4.782294 7.211630 7.009795 45 H 6.334679 6.778874 8.536792 6.902051 4.844270 46 H 4.531230 5.256136 6.165938 4.509285 3.695567 47 H 8.270659 8.661522 10.351788 8.615395 6.853901 48 H 7.004954 7.550410 8.521515 6.865127 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380240 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185166 6.825075 4.135131 4.807212 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711514 1.466544 9.225508 9.080091 25 C 4.523834 4.143237 7.337644 5.119456 4.774757 26 C 9.087279 9.062018 2.503306 10.448241 10.429218 27 C 8.078010 7.488769 2.473294 9.367070 8.854557 28 C 10.277136 10.048694 3.768772 11.628331 11.426187 29 C 9.392924 8.650076 3.749522 10.663389 10.002942 30 C 10.419183 9.869273 4.258906 11.731121 11.237921 31 C 11.761261 11.082829 5.685943 13.057195 12.439421 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617688 5.440106 5.704797 34 H 2.947994 4.202084 4.637312 4.235026 5.204266 35 H 4.566876 3.786223 4.039133 5.583883 4.947051 36 H 3.394645 2.931277 5.316827 4.169754 3.784816 37 H 4.568004 4.564956 4.303037 5.521082 5.514575 38 H 3.952274 2.851348 4.887865 4.999288 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345662 4.694976 7.053586 4.010644 5.209790 43 H 7.539526 8.249239 2.209788 8.884445 9.510190 44 H 5.392087 4.657549 8.076723 5.859169 5.171164 45 H 9.207912 9.452214 2.733507 10.575131 10.796879 46 H 7.318964 6.535643 2.657482 8.560233 7.886858 47 H 11.204512 11.073746 4.641905 12.566113 12.451272 48 H 9.732070 8.733708 4.614226 10.944525 10.048979 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878612 2.532867 9.734281 0.000000 25 C 2.085930 7.652772 5.207253 8.105143 0.000000 26 C 8.906066 3.021463 11.032092 1.398743 9.206084 27 C 8.104455 3.763969 9.682243 1.398495 7.991998 28 C 9.983163 4.400940 12.126409 2.417226 10.079498 29 C 9.272695 4.943522 10.907302 2.417659 8.979697 30 C 10.153770 5.204282 12.074622 2.792577 9.980306 31 C 11.406254 6.607971 13.338714 4.219633 11.089684 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240417 3.776883 6.089427 4.642051 3.879259 34 H 2.643290 4.396712 5.189314 5.919765 4.126103 35 H 6.313300 4.840965 5.711882 4.818364 6.491334 36 H 5.974599 5.788529 4.304074 6.340345 6.423941 37 H 6.864766 4.694057 5.912764 5.331799 7.509858 38 H 3.744709 5.587408 5.047727 5.585484 3.223574 39 H 4.672184 7.181952 3.363874 7.314775 4.223442 40 H 4.584987 8.497379 2.156068 9.953552 5.815336 41 H 5.640011 9.352901 2.136455 9.738879 5.285539 42 H 1.077141 6.814437 4.892910 8.220911 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501057 5.733561 8.715859 1.076988 45 H 9.008603 2.724172 11.278823 2.156087 9.527862 46 H 7.515345 4.023435 8.777897 2.138731 7.299355 47 H 10.822131 5.060440 13.114497 3.397066 10.976565 48 H 9.635761 5.881503 11.055449 3.397677 9.127347 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695719 4.976564 6.799550 6.207684 7.024828 34 H 6.917456 6.425308 8.151060 7.736768 8.517298 35 H 6.166098 4.570942 7.090857 5.750999 6.917338 36 H 7.647262 6.265145 8.686714 7.492906 8.623345 37 H 6.512483 5.468126 7.586730 6.707443 7.675683 38 H 6.887042 5.273254 7.747557 6.349538 7.517236 39 H 8.693804 6.914036 9.572513 7.983127 9.260667 40 H 11.119434 10.201004 12.348091 11.524689 12.538552 41 H 11.113134 9.380834 12.035433 10.449438 11.737701 42 H 9.182986 8.602573 10.339691 9.826433 10.637108 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819668 8.462255 10.591227 9.341184 10.375238 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341786 3.322684 0.000000 34 H 9.886243 2.565250 1.773227 0.000000 35 H 8.152821 3.051509 4.234175 4.681992 0.000000 36 H 9.892001 2.505140 4.715655 4.516769 1.771068 37 H 8.973414 2.479925 4.891433 4.823013 1.768440 38 H 8.688035 4.021711 2.538033 3.479888 3.448046 39 H 10.405983 4.269858 4.487346 4.652018 3.446338 40 H 13.891138 4.515127 6.118418 4.702039 6.468378 41 H 12.874695 5.757678 6.553065 6.206231 5.492564 42 H 11.936005 4.685964 3.633564 2.541750 6.704954 43 H 6.618126 5.157121 4.593346 5.157135 5.899022 44 H 11.396592 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836612 5.865822 6.895566 6.650221 46 H 4.586520 5.539873 4.524963 5.958769 3.686492 47 H 2.666466 8.938913 7.668185 8.969831 8.116806 48 H 2.667199 8.010817 6.718857 8.293348 5.949814 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046411 4.599166 2.390649 0.000000 40 H 4.994805 6.192356 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556373 5.338335 4.225049 43 H 6.830801 5.667527 6.562434 8.233632 9.334850 44 H 7.100681 8.264438 3.741266 4.581374 6.583571 45 H 7.981696 6.759208 7.385338 9.195615 11.159096 46 H 5.409121 4.818959 4.404771 5.906555 9.444289 47 H 9.681143 8.514758 8.760343 10.623428 13.249251 48 H 7.714007 7.088265 6.465777 7.962776 11.861787 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482547 4.154861 9.288146 0.000000 45 H 11.553773 9.165558 2.252274 10.218955 0.000000 46 H 8.366614 8.073669 4.772869 7.742155 4.281011 47 H 13.082169 11.133669 4.696166 11.496056 2.449882 48 H 10.389607 10.275713 6.323409 9.379265 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938527409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540286955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2383 895. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000530 -0.000003493 -0.000002327 2 9 0.000000337 -0.000003694 -0.000000823 3 9 0.000000045 -0.000000317 -0.000000996 4 8 -0.000000220 0.000001730 0.000000480 5 7 -0.000000501 -0.000002049 0.000002939 6 7 0.000000437 0.000000155 -0.000001209 7 7 -0.000001176 -0.000000083 0.000004203 8 7 -0.000001015 -0.000001996 0.000004890 9 7 -0.000000565 0.000005502 0.000000917 10 6 -0.000000295 -0.000000724 0.000000302 11 6 0.000000584 -0.000000606 -0.000002030 12 6 -0.000000173 -0.000002093 0.000001358 13 6 0.000000250 -0.000000253 -0.000000670 14 6 0.000000769 0.000001115 -0.000003145 15 6 0.000000526 -0.000001051 -0.000001723 16 6 0.000000395 -0.000001863 -0.000000818 17 6 0.000000036 0.000001342 0.000000126 18 6 0.000000415 -0.000000553 -0.000001303 19 6 -0.000000168 -0.000002076 -0.000001226 20 6 -0.000000064 0.000001343 -0.000000178 21 6 -0.000000646 -0.000003394 0.000003481 22 6 0.000000507 -0.000002483 -0.000001660 23 6 0.000000657 -0.000000239 -0.000000490 24 6 0.000000059 0.000000631 -0.000000925 25 6 -0.000001487 -0.000000813 0.000005261 26 6 0.000000223 0.000000026 -0.000001020 27 6 -0.000000126 0.000002577 -0.000000100 28 6 -0.000000081 0.000001206 -0.000000472 29 6 -0.000000032 0.000003848 0.000000178 30 6 -0.000000149 0.000003188 0.000000142 31 6 0.000000136 0.000004336 0.000000402 32 1 0.000000751 -0.000001998 -0.000002551 33 1 -0.000000340 -0.000001725 0.000001627 34 1 -0.000000103 -0.000003371 0.000000819 35 1 0.000000583 0.000002336 -0.000002745 36 1 0.000000759 0.000001314 -0.000003479 37 1 0.000001153 0.000000738 -0.000004701 38 1 -0.000000449 0.000001503 0.000001906 39 1 -0.000000173 0.000002603 0.000000319 40 1 0.000000502 -0.000003331 -0.000001306 41 1 -0.000000091 0.000002692 0.000000030 42 1 -0.000000781 -0.000004588 0.000003254 43 1 0.000000489 -0.000003422 -0.000001642 44 1 -0.000001619 0.000000333 0.000006470 45 1 0.000000329 -0.000001498 -0.000001148 46 1 -0.000000044 0.000003131 -0.000000373 47 1 0.000000089 0.000000701 -0.000000439 48 1 -0.000000263 0.000005365 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006470 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000088 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= -3.96D-11 DEPred=-2.81D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.15627526D-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: 0.48797 0.51203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002782 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 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0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A73 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0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 -0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 -0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 -0.00000 -0.00000 -0.00000 -1.01362 D11 1.06096 -0.00000 -0.00000 -0.00000 -0.00001 1.06095 D12 3.12927 0.00000 -0.00000 -0.00000 -0.00000 3.12926 D13 1.96713 0.00000 -0.00000 -0.00000 -0.00000 1.96713 D14 -2.24147 -0.00000 -0.00001 -0.00000 -0.00001 -2.24148 D15 -0.17317 -0.00000 -0.00001 -0.00000 -0.00001 -0.17317 D16 -0.02151 -0.00000 -0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 -0.00000 0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D21 3.13003 -0.00000 -0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 -0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 -0.00000 0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 -0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 -0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00000 0.00000 -0.82584 D35 1.22413 0.00000 0.00000 -0.00000 0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 -0.00000 0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 -0.00000 -0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 -0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 -0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 -0.00000 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-0.00236 D79 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D82 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 -0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D88 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00003 -0.00000 0.00003 -3.05220 D90 0.08927 0.00000 0.00003 -0.00000 0.00003 0.08929 D91 0.09310 0.00000 0.00003 -0.00000 0.00003 0.09313 D92 -3.04859 0.00000 0.00003 -0.00000 0.00003 -3.04856 D93 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 -0.00000 0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00984 0.00000 0.00000 -0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 -0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 -0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.378858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575602 2.602848 2 9 0 -3.555521 -0.939192 1.736266 3 9 0 -6.925958 -0.954089 -1.501476 4 8 0 -0.782203 0.310129 -1.217512 5 7 0 -2.177660 1.986196 0.806227 6 7 0 1.561673 -1.046290 0.238713 7 7 0 -1.968571 2.726222 -0.303397 8 7 0 -3.789724 3.459424 0.799818 9 7 0 8.652803 0.785405 -1.743773 10 6 0 -1.501965 -0.187023 -0.117409 11 6 0 -0.865045 -1.549577 0.272174 12 6 0 -1.371993 0.812381 1.051563 13 6 0 -2.968244 -0.396568 -0.486172 14 6 0 -0.773327 -2.476921 -0.936291 15 6 0 0.490030 -1.368825 0.889344 16 6 0 -3.929121 -0.765145 0.447857 17 6 0 -3.408109 -0.224617 -1.795766 18 6 0 2.653995 -0.937605 1.067527 19 6 0 -5.261122 -0.958810 0.142355 20 6 0 -4.735914 -0.409052 -2.155705 21 6 0 -3.272562 2.426768 1.439567 22 6 0 2.394062 -1.187728 2.387599 23 6 0 -5.639508 -0.773206 -1.175258 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960299 3.596858 -0.258810 26 6 0 5.119909 -0.547990 1.251933 27 6 0 4.023264 -0.240650 -0.870652 28 6 0 6.329638 -0.198289 0.684503 29 6 0 5.228530 0.109768 -1.449157 30 6 0 6.390543 0.133376 -0.673018 31 6 0 7.638635 0.493295 -1.263963 32 1 0 -1.521601 -1.989185 1.023957 33 1 0 -0.327886 1.109792 1.131712 34 1 0 -1.694868 0.379526 1.993342 35 1 0 -0.095318 -2.053755 -1.672940 36 1 0 -1.753107 -2.610052 -1.391958 37 1 0 -0.396283 -3.451830 -0.632657 38 1 0 -1.016349 1.248809 -1.307199 39 1 0 -2.679269 0.054702 -2.541714 40 1 0 -5.972493 -1.239935 0.903183 41 1 0 -5.070490 -0.274796 -3.173318 42 1 0 -3.641619 1.975398 2.345269 43 1 0 3.068412 -1.165631 3.226097 44 1 0 -3.080707 4.355176 -1.014032 45 1 0 5.090459 -0.809680 2.300140 46 1 0 3.118775 -0.260786 -1.459943 47 1 0 7.229063 -0.182783 1.282645 48 1 0 5.277263 0.366173 -2.497541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524679 4.239918 6.278902 0.000000 5 N 4.943237 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847747 7 N 5.856304 4.484853 6.289337 2.842637 1.350046 8 N 7.009577 4.503289 5.883113 4.799257 2.183849 9 N 9.330413 12.811249 15.677446 9.461616 11.191216 10 C 3.789586 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546222 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153044 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196129 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245423 9.918444 4.311113 5.653475 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786594 3.390839 5.781629 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032798 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617694 11.062504 5.106273 6.648240 25 C 6.974709 4.991030 6.162937 4.057807 2.083522 26 C 4.695920 8.697742 12.363215 6.455188 7.737911 27 C 4.961597 8.044997 10.990559 4.849349 6.798693 28 C 6.066681 9.968526 13.455874 7.379324 8.784128 29 C 6.276376 9.402489 12.201069 6.018531 7.966140 30 C 6.750103 10.289764 13.386489 7.195554 8.890174 31 C 8.173335 11.677437 14.638261 8.422957 10.142686 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243319 3.870588 7.397826 2.522839 2.072603 34 H 3.182732 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983769 6.920716 2.503433 5.177222 36 H 4.821980 3.978223 5.432549 3.082295 5.112510 37 H 3.909375 4.680378 7.044871 3.826660 5.900493 38 H 5.133781 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646897 2.978781 5.845188 4.862385 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581113 44 H 7.928746 5.984975 6.573572 4.656923 3.121043 45 H 4.426279 8.665317 12.604262 6.936571 7.929329 46 H 4.887390 7.431166 10.068716 3.949981 6.183581 47 H 6.765479 10.820591 14.446829 8.406791 9.665293 48 H 7.096327 9.881659 12.314781 6.193443 8.313557 6 7 8 9 10 6 N 0.000000 7 N 5.195032 0.000000 8 N 7.018102 2.251947 0.000000 9 N 7.587456 10.892890 12.978317 0.000000 10 C 3.201724 2.956233 4.401333 10.330053 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566760 2.419630 3.593833 10.407265 1.543436 13 C 4.633330 3.283987 4.146960 11.748505 1.526391 14 C 2.979859 5.376045 6.881346 10.007333 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074037 4.241496 12.865156 2.558287 17 C 5.432585 3.606507 4.522704 12.103241 2.540017 18 C 1.375469 6.055674 7.805578 6.845280 4.386280 19 C 6.824035 4.961758 4.702984 14.149101 3.846347 20 C 6.767489 4.573749 4.959386 13.448202 3.829148 21 C 6.072397 2.197268 1.320271 12.451589 3.520099 22 C 2.308807 6.449266 7.896599 7.754568 4.738723 23 C 7.343765 5.146059 5.023722 14.388281 4.310675 24 C 2.447193 6.821724 8.732739 5.378979 5.498704 25 C 6.500353 1.320424 1.351861 12.040495 4.057647 26 C 3.733091 7.961537 9.779844 4.820117 6.771603 27 C 2.817655 6.710157 8.804761 4.821593 5.576595 28 C 4.863263 8.853755 10.760746 3.501610 7.872559 29 C 4.198954 7.743182 9.879625 3.502704 6.867401 30 C 5.053796 8.759809 10.810628 2.586403 7.918525 31 C 6.446536 9.909947 11.986013 1.159346 9.237315 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002761 2.713712 4.197052 9.435381 2.149534 34 H 3.964434 3.294982 3.911355 11.009317 2.193959 35 H 2.723053 5.313465 7.082254 9.197579 2.807672 36 H 4.011508 5.450432 6.766848 10.951523 2.749293 37 H 3.221722 6.383481 7.831530 10.053591 3.485251 38 H 3.781999 2.024129 4.125282 9.690090 1.926924 39 H 5.189272 3.556990 4.898069 11.383606 2.705870 40 H 7.565889 5.763474 5.182581 15.000256 4.704876 41 H 7.498182 5.183093 5.600944 13.838222 4.699006 42 H 6.375141 3.221530 2.147717 13.011117 3.913945 43 H 3.347980 7.278397 8.620441 7.726032 5.746743 44 H 7.231659 2.096506 2.143625 12.286214 4.891619 45 H 4.093630 8.313298 9.966638 5.620304 7.049277 46 H 2.434546 6.011731 8.165405 5.639197 4.812388 47 H 5.827071 9.776212 11.615183 3.481900 8.842569 48 H 4.825738 7.930083 10.131685 3.483991 7.206177 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389908 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528284 6.988325 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635929 8.274187 6.575662 4.716039 27 C 5.187958 5.823451 7.003808 5.292683 4.105375 28 C 7.332084 7.776330 9.373388 7.633560 5.959290 29 C 6.545843 7.093248 8.268665 6.555629 5.487094 30 C 7.507947 7.980739 9.375641 7.629154 6.285987 31 C 8.879505 9.308861 10.672521 8.926962 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511267 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334677 6.778888 8.536797 6.902041 4.844269 46 H 4.531229 5.256077 6.165912 4.509315 3.695565 47 H 8.270657 8.661520 10.351787 8.615392 6.853900 48 H 7.004953 7.550354 8.521489 6.865153 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185164 6.825064 4.135126 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080085 25 C 4.523833 4.143241 7.337631 5.119456 4.774761 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077994 7.488752 2.473293 9.367057 8.854542 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392906 8.650057 3.749522 10.663374 10.002925 30 C 10.419172 9.869260 4.258906 11.731112 11.237910 31 C 11.761248 11.082814 5.685943 13.057184 12.439408 32 H 2.761579 3.824062 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617675 5.440106 5.704797 34 H 2.947995 4.202086 4.637303 4.235027 5.204268 35 H 4.566875 3.786215 4.039142 5.583882 4.947044 36 H 3.394649 2.931279 5.316831 4.169759 3.784818 37 H 4.568012 4.564956 4.303039 5.521092 5.514578 38 H 3.952274 2.851350 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053579 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657553 8.076709 5.859171 5.171170 45 H 9.207918 9.452218 2.733507 10.575136 10.796882 46 H 7.318942 6.535618 2.657481 8.560214 7.886837 47 H 11.204512 11.073744 4.641905 12.566113 12.451270 48 H 9.732047 8.733682 4.614226 10.944504 10.048956 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878590 2.532867 9.734276 0.000000 25 C 2.085930 7.652773 5.207255 8.105116 0.000000 26 C 8.906064 3.021465 11.032091 1.398743 9.206078 27 C 8.104401 3.763968 9.682229 1.398495 7.991932 28 C 9.983150 4.400942 12.126405 2.417226 10.079480 29 C 9.272636 4.943521 10.907287 2.417659 8.979624 30 C 10.153731 5.204282 12.074612 2.792577 9.980257 31 C 11.406209 6.607972 13.338702 4.219633 11.089627 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776884 6.089427 4.642028 3.879259 34 H 2.643291 4.396711 5.189316 5.919749 4.126104 35 H 6.313293 4.840970 5.711877 4.818376 6.491326 36 H 5.974599 5.788528 4.304077 6.340352 6.423945 37 H 6.864766 4.694052 5.912770 5.331806 7.509857 38 H 3.744704 5.587409 5.047727 5.585468 3.223569 39 H 4.672183 7.181953 3.363874 7.314768 4.223447 40 H 4.584981 8.497380 2.156068 9.953547 5.815335 41 H 5.640009 9.352902 2.136455 9.738874 5.285543 42 H 1.077141 6.814441 4.892902 8.220893 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501057 5.733564 8.715830 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527881 46 H 7.515271 4.023433 8.777878 2.138731 7.299266 47 H 10.822131 5.060443 13.114496 3.397066 10.976560 48 H 9.635683 5.881501 11.055429 3.397676 9.127249 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695715 4.976512 6.799537 6.207632 7.024794 34 H 6.917454 6.425272 8.151051 7.736731 8.517273 35 H 6.166101 4.570966 7.090863 5.751023 6.917353 36 H 7.647261 6.265164 8.686717 7.492926 8.623357 37 H 6.512476 5.468154 7.586728 6.707471 7.675697 38 H 6.887039 5.273212 7.747547 6.349494 7.517208 39 H 8.693801 6.914017 9.572507 7.983107 9.260653 40 H 11.119434 10.200992 12.348088 11.524674 12.538543 41 H 11.113133 9.380821 12.035429 10.449422 11.737690 42 H 9.182987 8.602526 10.339682 9.826382 10.637075 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819661 8.462186 10.591207 9.341105 10.375185 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341750 3.322684 0.000000 34 H 9.886216 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505138 4.715655 4.516771 1.771068 37 H 8.973430 2.479927 4.891429 4.823016 1.768440 38 H 8.688004 4.021712 2.538029 3.479887 3.448042 39 H 10.405967 4.269857 4.487346 4.652020 3.446326 40 H 13.891127 4.515131 6.118418 4.702040 6.468378 41 H 12.874682 5.757678 6.553065 6.206233 5.492556 42 H 11.935967 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593348 5.157135 5.899026 44 H 11.396529 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836609 5.865839 6.895579 6.650216 46 H 4.586521 5.539875 4.524891 5.958720 3.686529 47 H 2.666466 8.938911 7.668182 8.969829 8.116808 48 H 2.667199 8.010818 6.718791 8.293300 5.949844 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046412 4.599162 2.390653 0.000000 40 H 4.994809 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225039 43 H 6.830800 5.667521 6.562436 8.233632 9.334850 44 H 7.100687 8.264437 3.741262 4.581380 6.583571 45 H 7.981687 6.759186 7.385349 9.195618 11.159101 46 H 5.409150 4.819003 4.404709 5.906528 9.444271 47 H 9.681142 8.514749 8.760340 10.623425 13.249251 48 H 7.714034 7.088304 6.465718 7.962749 11.861767 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482553 4.154861 9.288147 0.000000 45 H 11.553776 9.165582 2.252281 10.218975 0.000000 46 H 8.366595 8.073604 4.772866 7.742062 4.281010 47 H 13.082166 11.133672 4.696170 11.496050 2.449882 48 H 10.389586 10.275644 6.323407 9.379158 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947305818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549065284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2391 761. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000623 -0.000003390 -0.000002097 2 9 0.000000355 -0.000003660 -0.000001068 3 9 0.000000232 -0.000000295 -0.000000905 4 8 -0.000000192 0.000001442 0.000000599 5 7 -0.000000839 -0.000001836 0.000003115 6 7 0.000000346 0.000000187 -0.000001425 7 7 -0.000000912 -0.000000259 0.000003988 8 7 -0.000001220 -0.000002559 0.000005298 9 7 -0.000000406 0.000005417 0.000000891 10 6 0.000000044 -0.000000349 -0.000000071 11 6 0.000000502 -0.000000706 -0.000002017 12 6 -0.000000267 -0.000001984 0.000001352 13 6 0.000000063 -0.000000353 -0.000000267 14 6 0.000000785 0.000001049 -0.000003301 15 6 0.000000495 -0.000001068 -0.000001763 16 6 0.000000255 -0.000002000 -0.000000712 17 6 -0.000000023 0.000001345 -0.000000041 18 6 0.000000308 -0.000000569 -0.000001310 19 6 0.000000330 -0.000002028 -0.000000957 20 6 0.000000026 0.000001390 -0.000000254 21 6 -0.000000805 -0.000003138 0.000003674 22 6 0.000000449 -0.000002539 -0.000001572 23 6 0.000000149 -0.000000312 -0.000000700 24 6 0.000000218 0.000000696 -0.000000846 25 6 -0.000001253 -0.000000642 0.000005254 26 6 0.000000193 0.000000015 -0.000000814 27 6 0.000000022 0.000002607 -0.000000382 28 6 0.000000049 0.000001229 -0.000000375 29 6 -0.000000148 0.000003821 0.000000075 30 6 -0.000000148 0.000003153 0.000000022 31 6 -0.000000190 0.000004438 0.000000487 32 1 0.000000691 -0.000001968 -0.000002575 33 1 -0.000000362 -0.000001703 0.000001707 34 1 -0.000000082 -0.000003379 0.000000742 35 1 0.000000599 0.000002311 -0.000002727 36 1 0.000000807 0.000001343 -0.000003444 37 1 0.000001131 0.000000750 -0.000004680 38 1 -0.000000522 0.000001469 0.000001942 39 1 -0.000000158 0.000002641 0.000000330 40 1 0.000000433 -0.000003339 -0.000001348 41 1 -0.000000077 0.000002697 -0.000000030 42 1 -0.000000593 -0.000004518 0.000002999 43 1 0.000000509 -0.000003467 -0.000001621 44 1 -0.000001592 0.000000379 0.000006359 45 1 0.000000341 -0.000001453 -0.000001211 46 1 -0.000000004 0.000003111 -0.000000352 47 1 0.000000099 0.000000713 -0.000000407 48 1 -0.000000262 0.000005310 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001936 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 0.000000026 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= 1.23D-11 DEPred=-2.38D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.25812415D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.718915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575580 2.602846 2 9 0 -3.555522 -0.939211 1.736259 3 9 0 -6.925954 -0.954099 -1.501487 4 8 0 -0.782205 0.310149 -1.217505 5 7 0 -2.177676 1.986195 0.806244 6 7 0 1.561677 -1.046284 0.238707 7 7 0 -1.968591 2.726230 -0.303376 8 7 0 -3.789748 3.459415 0.799844 9 7 0 8.652822 0.785356 -1.743779 10 6 0 -1.501967 -0.187014 -0.117407 11 6 0 -0.865042 -1.549567 0.272168 12 6 0 -1.372004 0.812384 1.051572 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773319 -2.476903 -0.936302 15 6 0 0.490033 -1.368813 0.889340 16 6 0 -3.929121 -0.765154 0.447851 17 6 0 -3.408110 -0.224603 -1.795767 18 6 0 2.653998 -0.937595 1.067522 19 6 0 -5.261120 -0.958824 0.142345 20 6 0 -4.735912 -0.409043 -2.155709 21 6 0 -3.272581 2.426758 1.439586 22 6 0 2.394062 -1.187710 2.387596 23 6 0 -5.639506 -0.773211 -1.175266 24 6 0 3.949914 -0.572970 0.485799 25 6 0 -2.960324 3.596861 -0.258783 26 6 0 5.119907 -0.547950 1.251940 27 6 0 4.023282 -0.240699 -0.870667 28 6 0 6.329639 -0.198261 0.684509 29 6 0 5.228550 0.109706 -1.449173 30 6 0 6.390555 0.133352 -0.673024 31 6 0 7.638651 0.493259 -1.263969 32 1 0 -1.521596 -1.989183 1.023948 33 1 0 -0.327899 1.109800 1.131726 34 1 0 -1.694878 0.379519 1.993347 35 1 0 -0.095308 -2.053733 -1.672947 36 1 0 -1.753097 -2.610033 -1.391973 37 1 0 -0.396274 -3.451814 -0.632673 38 1 0 -1.016357 1.248827 -1.307187 39 1 0 -2.679270 0.054727 -2.541711 40 1 0 -5.972491 -1.239961 0.903170 41 1 0 -5.070488 -0.274779 -3.173321 42 1 0 -3.641635 1.975380 2.345285 43 1 0 3.068412 -1.165612 3.226094 44 1 0 -3.080735 4.355182 -1.014001 45 1 0 5.090448 -0.809598 2.300158 46 1 0 3.118799 -0.260864 -1.459967 47 1 0 7.229058 -0.182725 1.282660 48 1 0 5.277292 0.366073 -2.497567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524671 4.239919 6.278902 0.000000 5 N 4.943223 3.364727 6.042937 2.975236 0.000000 6 N 2.557741 5.332903 8.664678 3.074776 4.847761 7 N 5.856291 4.484854 6.289335 2.842638 1.350046 8 N 7.009562 4.503293 5.883113 4.799259 2.183849 9 N 9.330413 12.811264 15.677458 9.461635 11.191261 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546210 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155520 7.802878 2.979312 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311115 5.653485 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786581 3.390844 5.781630 4.212142 1.339416 22 C 1.711089 5.990288 10.101596 5.032793 5.785770 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617701 11.062508 5.106280 6.648261 25 C 6.974695 4.991033 6.162935 4.057810 2.083522 26 C 4.695919 8.697743 12.363215 6.455186 7.737911 27 C 4.961599 8.045014 10.990570 4.849375 6.798748 28 C 6.066681 9.968530 13.455876 7.379327 8.784138 29 C 6.276377 9.402507 12.201082 6.018557 7.966198 30 C 6.750103 10.289776 13.386498 7.195569 8.890211 31 C 8.173335 11.677450 14.638270 8.422975 10.142727 32 H 2.790245 2.397224 6.054445 3.295108 4.035030 33 H 3.243303 3.870590 7.397826 2.522841 2.072603 34 H 3.182721 2.295025 6.430906 3.338766 2.055168 35 H 4.383063 4.983766 6.920716 2.503436 5.177225 36 H 4.821986 3.978218 5.432546 3.082293 5.112508 37 H 3.909387 4.680370 7.044866 3.826661 5.900493 38 H 5.133770 4.527410 6.309832 0.971590 2.521699 39 H 6.389511 4.478477 4.487106 2.327578 3.897559 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180788 2.588292 4.749392 5.414545 42 H 5.646884 2.978787 5.845191 4.862387 2.124133 43 H 2.443595 6.793186 11.058125 6.062236 6.581110 44 H 7.928733 5.984978 6.573570 4.656925 3.121042 45 H 4.426277 8.665310 12.604258 6.936559 7.929305 46 H 4.887393 7.431190 10.068732 3.950023 6.183659 47 H 6.765477 10.820591 14.446828 8.406788 9.665290 48 H 7.096328 9.881683 12.314798 6.193480 8.313635 6 7 8 9 10 6 N 0.000000 7 N 5.195046 0.000000 8 N 7.018116 2.251947 0.000000 9 N 7.587457 10.892942 12.978373 0.000000 10 C 3.201730 2.956233 4.401333 10.330070 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566774 2.419629 3.593833 10.407298 1.543436 13 C 4.633334 3.283985 4.146960 11.748520 1.526391 14 C 2.979853 5.376046 6.881346 10.007322 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501966 4.074037 4.241499 12.865171 2.558288 17 C 5.432589 3.606502 4.522702 12.103256 2.540017 18 C 1.375469 6.055684 7.805589 6.845281 4.386283 19 C 6.824038 4.961757 4.702986 14.149114 3.846348 20 C 6.767491 4.573745 4.959384 13.448215 3.829148 21 C 6.072411 2.197268 1.320270 12.451637 3.520100 22 C 2.308807 6.449263 7.896597 7.754568 4.738721 23 C 7.343768 5.146056 5.023723 14.388294 4.310675 24 C 2.447194 6.821747 8.732762 5.378979 5.498712 25 C 6.500367 1.320424 1.351861 12.040553 4.057647 26 C 3.733093 7.961537 9.779843 4.820117 6.771603 27 C 2.817655 6.710218 8.804822 4.821593 5.576617 28 C 4.863265 8.853767 10.760757 3.501609 7.872563 29 C 4.198954 7.743248 9.879693 3.502704 6.867424 30 C 5.053797 8.759851 10.810671 2.586403 7.918539 31 C 6.446537 9.909995 11.986063 1.159346 9.237330 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002778 2.713713 4.197051 9.435420 2.149534 34 H 3.964445 3.294982 3.911354 11.009347 2.193959 35 H 2.723045 5.313469 7.082258 9.197567 2.807674 36 H 4.011503 5.450430 6.766846 10.951511 2.749292 37 H 3.221715 6.383482 7.831530 10.053572 3.485251 38 H 3.782008 2.024131 4.125285 9.690121 1.926924 39 H 5.189276 3.556984 4.898066 11.383622 2.705870 40 H 7.565891 5.763475 5.182585 15.000268 4.704876 41 H 7.498184 5.183088 5.600941 13.838234 4.699006 42 H 6.375153 3.221530 2.147717 13.011160 3.913946 43 H 3.347980 7.278393 8.620437 7.726031 5.746740 44 H 7.231674 2.096506 2.143625 12.286277 4.891619 45 H 4.093633 8.313273 9.966610 5.620303 7.049268 46 H 2.434545 6.011820 8.165491 5.639197 4.812422 47 H 5.827073 9.776210 11.615179 3.481899 8.842568 48 H 4.825738 7.930173 10.131777 3.483992 7.206208 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858848 5.813936 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431080 5.994752 5.372745 22 C 3.902273 4.468622 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495274 24 C 4.917640 5.528301 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635929 8.274187 6.575665 4.716040 27 C 5.187959 5.823495 7.003826 5.292664 4.105376 28 C 7.332086 7.776338 9.373392 7.633560 5.959291 29 C 6.545844 7.093292 8.268684 6.555610 5.487095 30 C 7.507949 7.980766 9.375653 7.629144 6.285988 31 C 8.879507 9.308891 10.672534 8.926951 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155427 3.522557 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216873 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155585 5.039705 3.415712 5.651998 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754560 6.230480 5.511269 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778870 8.536790 6.902054 4.844270 46 H 4.531229 5.256139 6.165939 4.509284 3.695566 47 H 8.270659 8.661518 10.351787 8.615398 6.853901 48 H 7.004954 7.550412 8.521515 6.865126 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185163 6.825075 4.135129 4.807209 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711512 1.466544 9.225508 9.080089 25 C 4.523834 4.143237 7.337642 5.119456 4.774757 26 C 9.087279 9.062016 2.503306 10.448241 10.429216 27 C 8.078010 7.488768 2.473293 9.367070 8.854556 28 C 10.277136 10.048692 3.768772 11.628331 11.426185 29 C 9.392924 8.650074 3.749522 10.663389 10.002940 30 C 10.419183 9.869271 4.258907 11.731121 11.237919 31 C 11.761261 11.082827 5.685943 13.057195 12.439419 32 H 2.761577 3.824064 4.306196 3.977801 4.789456 33 H 4.117273 4.454049 3.617687 5.440106 5.704797 34 H 2.947995 4.202084 4.637313 4.235027 5.204266 35 H 4.566874 3.786219 4.039137 5.583880 4.947047 36 H 3.394644 2.931278 5.316828 4.169754 3.784817 37 H 4.568006 4.564957 4.303036 5.521085 5.514577 38 H 3.952275 2.851349 4.887862 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345659 4.694973 7.053588 4.010639 5.209785 43 H 7.539527 8.249238 2.209788 8.884446 9.510189 44 H 5.392088 4.657549 8.076720 5.859171 5.171165 45 H 9.207912 9.452212 2.733507 10.575131 10.796878 46 H 7.318965 6.535642 2.657482 8.560233 7.886857 47 H 11.204511 11.073744 4.641905 12.566112 12.451270 48 H 9.732071 8.733707 4.614226 10.944525 10.048977 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878611 2.532867 9.734280 0.000000 25 C 2.085930 7.652770 5.207253 8.105139 0.000000 26 C 8.906063 3.021463 11.032092 1.398743 9.206078 27 C 8.104456 3.763969 9.682242 1.398495 7.991997 28 C 9.983160 4.400940 12.126408 2.417226 10.079492 29 C 9.272696 4.943522 10.907301 2.417659 8.979695 30 C 10.153769 5.204282 12.074621 2.792577 9.980301 31 C 11.406253 6.607972 13.338713 4.219633 11.089680 32 H 4.768567 4.223065 4.824138 5.677384 5.909248 33 H 3.240418 3.776881 6.089427 4.642049 3.879259 34 H 2.643291 4.396711 5.189315 5.919765 4.126104 35 H 6.313297 4.840968 5.711878 4.818368 6.491331 36 H 5.974598 5.788530 4.304074 6.340346 6.423943 37 H 6.864766 4.694057 5.912766 5.331798 7.509857 38 H 3.744707 5.587405 5.047727 5.585481 3.223572 39 H 4.672181 7.181951 3.363874 7.314773 4.223442 40 H 4.584985 8.497380 2.156068 9.953553 5.815336 41 H 5.640008 9.352901 2.136455 9.738878 5.285539 42 H 1.077141 6.814438 4.892905 8.220912 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436301 44 H 3.126614 8.501054 5.733562 8.715855 1.076988 45 H 9.008598 2.724172 11.278822 2.156087 9.527853 46 H 7.515348 4.023435 8.777896 2.138731 7.299357 47 H 10.822127 5.060441 13.114496 3.397067 10.976557 48 H 9.635763 5.881503 11.055448 3.397677 9.127347 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695715 4.976565 6.799546 6.207685 7.024827 34 H 6.917455 6.425310 8.151059 7.736770 8.517298 35 H 6.166102 4.570944 7.090862 5.751001 6.917341 36 H 7.647264 6.265146 8.686716 7.492907 8.623348 37 H 6.512484 5.468123 7.586730 6.707439 7.675682 38 H 6.887037 5.273253 7.747552 6.349537 7.517233 39 H 8.693801 6.914034 9.572510 7.983125 9.260665 40 H 11.119435 10.201005 12.348091 11.524689 12.538552 41 H 11.113132 9.380833 12.035431 10.449436 11.737699 42 H 9.182985 8.602576 10.339690 9.826436 10.637109 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819660 8.462253 10.591219 9.341181 10.375233 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341785 3.322683 0.000000 34 H 9.886243 2.565250 1.773227 0.000000 35 H 8.152825 3.051509 4.234174 4.681992 0.000000 36 H 9.892003 2.505139 4.715656 4.516769 1.771068 37 H 8.973413 2.479926 4.891432 4.823014 1.768440 38 H 8.688032 4.021712 2.538031 3.479887 3.448045 39 H 10.405980 4.269859 4.487346 4.652018 3.446333 40 H 13.891138 4.515129 6.118419 4.702040 6.468375 41 H 12.874693 5.757680 6.553064 6.206231 5.492559 42 H 11.936006 4.685963 3.633566 2.541750 6.704951 43 H 6.618127 5.157121 4.593344 5.157134 5.899025 44 H 11.396586 6.843619 4.766000 5.174035 7.100787 45 H 4.570970 6.836612 5.865817 6.895563 6.650226 46 H 4.586521 5.539873 4.524967 5.958772 3.686492 47 H 2.666466 8.938913 7.668180 8.969829 8.116811 48 H 2.667199 8.010816 6.718859 8.293350 5.949815 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789102 0.000000 39 H 3.046414 4.599166 2.390650 0.000000 40 H 4.994803 6.192359 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209644 6.989638 4.556371 5.338331 4.225045 43 H 6.830802 5.667527 6.562431 8.233630 9.334851 44 H 7.100684 8.264438 3.741264 4.581374 6.583573 45 H 7.981698 6.759210 7.385332 9.195612 11.159096 46 H 5.409121 4.818954 4.404773 5.906554 9.444290 47 H 9.681146 8.514759 8.760337 10.623425 13.249251 48 H 7.714008 7.088260 6.465778 7.962774 11.861787 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391718 7.460991 0.000000 44 H 5.482548 4.154861 9.288143 0.000000 45 H 11.553771 9.165556 2.252273 10.218946 0.000000 46 H 8.366612 8.073673 4.772870 7.742157 4.281011 47 H 13.082166 11.133667 4.696166 11.496046 2.449882 48 H 10.389605 10.275717 6.323410 9.379264 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939500362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541259882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000562 -0.000003442 -0.000002243 2 9 0.000000369 -0.000003680 -0.000000886 3 9 0.000000112 -0.000000310 -0.000000959 4 8 -0.000000220 0.000001602 0.000000528 5 7 -0.000000542 -0.000001988 0.000002924 6 7 0.000000403 0.000000145 -0.000001280 7 7 -0.000001120 -0.000000143 0.000004137 8 7 -0.000001129 -0.000002165 0.000004934 9 7 -0.000000484 0.000005473 0.000000899 10 6 -0.000000160 -0.000000585 0.000000166 11 6 0.000000569 -0.000000640 -0.000002029 12 6 -0.000000231 -0.000002048 0.000001342 13 6 0.000000205 -0.000000287 -0.000000531 14 6 0.000000769 0.000001089 -0.000003205 15 6 0.000000482 -0.000001052 -0.000001740 16 6 0.000000356 -0.000001917 -0.000000808 17 6 0.000000002 0.000001336 0.000000068 18 6 0.000000391 -0.000000528 -0.000001289 19 6 -0.000000003 -0.000002057 -0.000001133 20 6 -0.000000031 0.000001357 -0.000000192 21 6 -0.000000703 -0.000003255 0.000003598 22 6 0.000000507 -0.000002516 -0.000001658 23 6 0.000000484 -0.000000254 -0.000000592 24 6 0.000000109 0.000000650 -0.000000870 25 6 -0.000001370 -0.000000776 0.000005343 26 6 0.000000215 0.000000022 -0.000000964 27 6 -0.000000076 0.000002584 -0.000000187 28 6 -0.000000026 0.000001214 -0.000000438 29 6 -0.000000074 0.000003852 0.000000117 30 6 -0.000000133 0.000003171 0.000000133 31 6 -0.000000030 0.000004368 0.000000448 32 1 0.000000722 -0.000001986 -0.000002561 33 1 -0.000000365 -0.000001713 0.000001658 34 1 -0.000000101 -0.000003371 0.000000804 35 1 0.000000588 0.000002324 -0.000002738 36 1 0.000000776 0.000001324 -0.000003469 37 1 0.000001144 0.000000741 -0.000004693 38 1 -0.000000480 0.000001499 0.000001918 39 1 -0.000000175 0.000002611 0.000000327 40 1 0.000000473 -0.000003333 -0.000001316 41 1 -0.000000079 0.000002692 0.000000010 42 1 -0.000000721 -0.000004583 0.000003202 43 1 0.000000496 -0.000003446 -0.000001633 44 1 -0.000001608 0.000000331 0.000006438 45 1 0.000000338 -0.000001491 -0.000001176 46 1 -0.000000028 0.000003132 -0.000000373 47 1 0.000000082 0.000000697 -0.000000436 48 1 -0.000000263 0.000005352 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006438 RMS 0.000001939 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 0.000000055 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= -3.18D-12 DEPred=-7.72D-12 R= 4.12D-01 Trust test= 4.12D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.75617208D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003956 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 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0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000040 0.000004 NO Predicted change in Energy=-1.497205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575614 2.602848 2 9 0 -3.555522 -0.939185 1.736269 3 9 0 -6.925959 -0.954082 -1.501473 4 8 0 -0.782202 0.310121 -1.217513 5 7 0 -2.177652 1.986195 0.806222 6 7 0 1.561671 -1.046294 0.238714 7 7 0 -1.968560 2.726220 -0.303403 8 7 0 -3.789713 3.459428 0.799807 9 7 0 8.652794 0.785428 -1.743772 10 6 0 -1.501964 -0.187029 -0.117408 11 6 0 -0.865047 -1.549582 0.272176 12 6 0 -1.371989 0.812378 1.051560 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773332 -2.476929 -0.936286 15 6 0 0.490029 -1.368831 0.889346 16 6 0 -3.929121 -0.765140 0.447860 17 6 0 -3.408108 -0.224622 -1.795766 18 6 0 2.653994 -0.937610 1.067528 19 6 0 -5.261123 -0.958802 0.142358 20 6 0 -4.735913 -0.409054 -2.155704 21 6 0 -3.272554 2.426771 1.439559 22 6 0 2.394061 -1.187737 2.387600 23 6 0 -5.639509 -0.773202 -1.175255 24 6 0 3.949906 -0.572972 0.485804 25 6 0 -2.960286 3.596858 -0.258820 26 6 0 5.119909 -0.548001 1.251930 27 6 0 4.023257 -0.240635 -0.870646 28 6 0 6.329636 -0.198294 0.684501 29 6 0 5.228521 0.109789 -1.449151 30 6 0 6.390537 0.133386 -0.673016 31 6 0 7.638628 0.493312 -1.263962 32 1 0 -1.521603 -1.989188 1.023961 33 1 0 -0.327881 1.109787 1.131707 34 1 0 -1.694865 0.379527 1.993341 35 1 0 -0.095327 -2.053764 -1.672939 36 1 0 -1.753113 -2.610063 -1.391950 37 1 0 -0.396284 -3.451837 -0.632652 38 1 0 -1.016344 1.248802 -1.307200 39 1 0 -2.679268 0.054692 -2.541715 40 1 0 -5.972495 -1.239923 0.903188 41 1 0 -5.070490 -0.274800 -3.173316 42 1 0 -3.641615 1.975404 2.345260 43 1 0 3.068412 -1.165640 3.226097 44 1 0 -3.080691 4.355174 -1.014043 45 1 0 5.090462 -0.809704 2.300135 46 1 0 3.118766 -0.260762 -1.459935 47 1 0 7.229063 -0.182797 1.282640 48 1 0 5.277251 0.366207 -2.497533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943242 3.364723 6.042938 2.975232 0.000000 6 N 2.557740 5.332899 8.664676 3.074768 4.847741 7 N 5.856308 4.484852 6.289340 2.842635 1.350046 8 N 7.009582 4.503287 5.883111 4.799254 2.183849 9 N 9.330413 12.811243 15.677440 9.461607 11.191196 10 C 3.789588 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546227 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153046 6.363436 2.801217 4.992787 15 C 1.744154 4.155522 7.802878 2.979313 4.287147 16 C 5.207235 1.352726 3.580033 3.719241 3.281145 17 C 6.196129 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311112 5.653469 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588564 21 C 5.786600 3.390835 5.781626 4.212137 1.339416 22 C 1.711089 5.990288 10.101597 5.032799 5.785772 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617691 11.062502 5.106269 6.648230 25 C 6.974713 4.991029 6.162937 4.057805 2.083522 26 C 4.695920 8.697742 12.363214 6.455187 7.737907 27 C 4.961597 8.044991 10.990554 4.849338 6.798671 28 C 6.066682 9.968525 13.455872 7.379321 8.784119 29 C 6.276375 9.402482 12.201063 6.018520 7.966116 30 C 6.750103 10.289760 13.386485 7.195547 8.890158 31 C 8.173335 11.677432 14.638256 8.422950 10.142667 32 H 2.790241 2.397231 6.054447 3.295109 4.035031 33 H 3.243324 3.870587 7.397826 2.522838 2.072603 34 H 3.182737 2.295023 6.430909 3.338766 2.055169 35 H 4.383061 4.983768 6.920711 2.503430 5.177218 36 H 4.821977 3.978224 5.432550 3.082300 5.112511 37 H 3.909370 4.680384 7.044876 3.826659 5.900493 38 H 5.133783 4.527407 6.309832 0.971590 2.521693 39 H 6.389514 4.478478 4.487105 2.327577 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414548 42 H 5.646905 2.978776 5.845183 4.862383 2.124133 43 H 2.443596 6.793186 11.058125 6.062242 6.581113 44 H 7.928751 5.984975 6.573574 4.656921 3.121043 45 H 4.426280 8.665319 12.604263 6.936573 7.929332 46 H 4.887388 7.431158 10.068710 3.949965 6.183553 47 H 6.765480 10.820591 14.446827 8.406789 9.665288 48 H 7.096326 9.881651 12.314773 6.193429 8.313527 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587455 10.892864 12.978291 0.000000 10 C 3.201722 2.956234 4.401332 10.330046 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566755 2.419630 3.593833 10.407251 1.543436 13 C 4.633328 3.283989 4.146959 11.748498 1.526391 14 C 2.979862 5.376045 6.881344 10.007340 2.538722 15 C 1.294515 4.923083 6.452619 8.843352 2.525519 16 C 5.501962 4.074038 4.241494 12.865150 2.558287 17 C 5.432583 3.606510 4.522703 12.103234 2.540016 18 C 1.375468 6.055667 7.805573 6.845281 4.386278 19 C 6.824035 4.961760 4.702982 14.149096 3.846347 20 C 6.767487 4.573752 4.959384 13.448195 3.829148 21 C 6.072392 2.197268 1.320271 12.451567 3.520097 22 C 2.308807 6.449265 7.896599 7.754569 4.738723 23 C 7.343764 5.146061 5.023721 14.388275 4.310674 24 C 2.447193 6.821711 8.732728 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040467 4.057646 26 C 3.733090 7.961531 9.779839 4.820118 6.771602 27 C 2.817654 6.710131 8.804736 4.821593 5.576586 28 C 4.863262 8.853744 10.760736 3.501611 7.872557 29 C 4.198953 7.743153 9.879597 3.502703 6.867392 30 C 5.053795 8.759789 10.810608 2.586403 7.918519 31 C 6.446536 9.909924 11.985990 1.159346 9.237308 32 H 3.318469 4.919017 5.906097 10.903081 2.133281 33 H 3.002753 2.713711 4.197053 9.435365 2.149533 34 H 3.964430 3.294983 3.911356 11.009305 2.193960 35 H 2.723060 5.313461 7.082248 9.197588 2.807669 36 H 4.011512 5.450437 6.766849 10.951531 2.749295 37 H 3.221724 6.383481 7.831530 10.053597 3.485251 38 H 3.781994 2.024126 4.125278 9.690074 1.926925 39 H 5.189269 3.556994 4.898069 11.383598 2.705870 40 H 7.565889 5.763475 5.182579 15.000251 4.704875 41 H 7.498181 5.183097 5.600943 13.838215 4.699006 42 H 6.375137 3.221530 2.147717 13.011099 3.913944 43 H 3.347980 7.278395 8.620441 7.726033 5.746743 44 H 7.231652 2.096506 2.143625 12.286182 4.891619 45 H 4.093629 8.313300 9.966643 5.620305 7.049279 46 H 2.434546 6.011698 8.165374 5.639197 4.812376 47 H 5.827070 9.776205 11.615178 3.481901 8.842567 48 H 4.825738 7.930047 10.131648 3.483991 7.206166 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847738 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389903 5.858008 4.258090 2.213695 19 C 4.437495 4.369107 2.443041 4.858853 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372742 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528276 6.988322 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146770 6.635926 8.274185 6.575663 4.716039 27 C 5.187958 5.823435 7.003801 5.292692 4.105375 28 C 7.332084 7.776324 9.373385 7.633562 5.959289 29 C 6.545843 7.093231 8.268657 6.555637 5.487094 30 C 7.507947 7.980727 9.375636 7.629159 6.285987 31 C 8.879505 9.308848 10.672515 8.926968 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008209 35 H 2.151777 4.155422 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652004 6.463824 41 H 5.584106 5.719305 3.413944 5.321583 6.972912 42 H 4.942927 2.859631 3.754556 6.230478 5.511268 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334676 6.778891 8.536798 6.902039 4.844268 46 H 4.531229 5.256056 6.165902 4.509327 3.695564 47 H 8.270657 8.661517 10.351786 8.615393 6.853900 48 H 7.004953 7.550333 8.521479 6.865163 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185162 6.825059 4.135123 4.807207 22 C 6.627504 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711503 1.466544 9.225501 9.080082 25 C 4.523833 4.143242 7.337624 5.119456 4.774762 26 C 9.087278 9.062015 2.503305 10.448241 10.429214 27 C 8.077988 7.488745 2.473293 9.367052 8.854536 28 C 10.277130 10.048686 3.768772 11.628327 11.426179 29 C 9.392900 8.650049 3.749521 10.663369 10.002918 30 C 10.419168 9.869255 4.258906 11.731108 11.237905 31 C 11.761243 11.082807 5.685944 13.057179 12.439402 32 H 2.761581 3.824063 4.306196 3.977804 4.789455 33 H 4.117272 4.454049 3.617669 5.440106 5.704796 34 H 2.947996 4.202087 4.637300 4.235028 5.204269 35 H 4.566872 3.786208 4.039149 5.583879 4.947037 36 H 3.394650 2.931280 5.316834 4.169760 3.784819 37 H 4.568017 4.564957 4.303039 5.521097 5.514580 38 H 3.952274 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345649 4.694969 7.053576 4.010629 5.209780 43 H 7.539528 8.249239 2.209788 8.884446 9.510189 44 H 5.392088 4.657556 8.076702 5.859172 5.171172 45 H 9.207920 9.452218 2.733507 10.575138 10.796883 46 H 7.318934 6.535609 2.657481 8.560207 7.886829 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732039 8.733672 4.614226 10.944497 10.048947 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878580 2.532867 9.734273 0.000000 25 C 2.085930 7.652772 5.207255 8.105103 0.000000 26 C 8.906060 3.021466 11.032090 1.398743 9.206072 27 C 8.104379 3.763967 9.682224 1.398494 7.991906 28 C 9.983143 4.400942 12.126402 2.417226 10.079468 29 C 9.272612 4.943521 10.907281 2.417659 8.979594 30 C 10.153715 5.204283 12.074607 2.792577 9.980234 31 C 11.406190 6.607973 13.338697 4.219634 11.089602 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776883 6.089426 4.642017 3.879258 34 H 2.643291 4.396711 5.189316 5.919743 4.126105 35 H 6.313288 4.840974 5.711872 4.818384 6.491321 36 H 5.974599 5.788528 4.304078 6.340357 6.423948 37 H 6.864766 4.694049 5.912774 5.331808 7.509856 38 H 3.744701 5.587408 5.047728 5.585460 3.223566 39 H 4.672182 7.181952 3.363874 7.314764 4.223449 40 H 4.584978 8.497380 2.156069 9.953546 5.815334 41 H 5.640007 9.352901 2.136454 9.738871 5.285545 42 H 1.077141 6.814443 4.892897 8.220886 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501056 5.733566 8.715816 1.076988 45 H 9.008630 2.724177 11.278827 2.156086 9.527885 46 H 7.515243 4.023432 8.777871 2.138730 7.299232 47 H 10.822127 5.060444 13.114495 3.397066 10.976553 48 H 9.635652 5.881501 11.055420 3.397676 9.127210 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695711 4.976491 6.799529 6.207611 7.024779 34 H 6.917452 6.425258 8.151046 7.736717 8.517263 35 H 6.166106 4.570978 7.090870 5.751034 6.917362 36 H 7.647263 6.265174 8.686720 7.492936 8.623364 37 H 6.512473 5.468163 7.586727 6.707480 7.675702 38 H 6.887035 5.273195 7.747540 6.349476 7.517195 39 H 8.693799 6.914009 9.572503 7.983098 9.260647 40 H 11.119434 10.200987 12.348087 11.524669 12.538539 41 H 11.113131 9.380815 12.035426 10.449416 11.737685 42 H 9.182986 8.602508 10.339677 9.826362 10.637062 43 H 2.913323 4.307049 4.246299 5.305727 5.284607 44 H 9.819654 8.462157 10.591194 9.341072 10.375160 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341734 3.322683 0.000000 34 H 9.886205 2.565254 1.773228 0.000000 35 H 8.152846 3.051509 4.234168 4.681991 0.000000 36 H 9.892022 2.505136 4.715656 4.516773 1.771068 37 H 8.973436 2.479929 4.891426 4.823018 1.768440 38 H 8.687990 4.021713 2.538026 3.479886 3.448039 39 H 10.405960 4.269856 4.487346 4.652021 3.446318 40 H 13.891123 4.515133 6.118417 4.702040 6.468375 41 H 12.874677 5.757678 6.553064 6.206234 5.492549 42 H 11.935952 4.685965 3.633571 2.541752 6.704944 43 H 6.618128 5.157119 4.593347 5.157134 5.899031 44 H 11.396501 6.843621 4.766000 5.174036 7.100777 45 H 4.570972 6.836608 5.865843 6.895582 6.650219 46 H 4.586522 5.539875 4.524864 5.958702 3.686545 47 H 2.666467 8.938911 7.668178 8.969827 8.116813 48 H 2.667199 8.010819 6.718765 8.293282 5.949857 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789101 0.000000 39 H 3.046414 4.599160 2.390657 0.000000 40 H 4.994810 6.192374 5.970176 4.938495 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285203 42 H 6.209644 6.989640 4.556365 5.338330 4.225033 43 H 6.830800 5.667519 6.562435 8.233632 9.334850 44 H 7.100690 8.264437 3.741260 4.581383 6.583572 45 H 7.981685 6.759178 7.385350 9.195618 11.159103 46 H 5.409163 4.819018 4.404685 5.906518 9.444265 47 H 9.681144 8.514746 8.760336 10.623423 13.249251 48 H 7.714047 7.088317 6.465695 7.962737 11.861760 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482557 4.154860 9.288146 0.000000 45 H 11.553776 9.165589 2.252284 10.218977 0.000000 46 H 8.366588 8.073580 4.772865 7.742026 4.281010 47 H 13.082164 11.133671 4.696172 11.496042 2.449883 48 H 10.389578 10.275618 6.323407 9.379115 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951525522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553284942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000685 -0.000003334 -0.000001940 2 9 0.000000372 -0.000003653 -0.000001158 3 9 0.000000364 -0.000000275 -0.000000834 4 8 -0.000000177 0.000001234 0.000000707 5 7 -0.000000818 -0.000001757 0.000003089 6 7 0.000000258 0.000000258 -0.000001532 7 7 -0.000000876 -0.000000393 0.000003963 8 7 -0.000001308 -0.000002732 0.000005365 9 7 -0.000000240 0.000005395 0.000000846 10 6 0.000000238 -0.000000097 -0.000000300 11 6 0.000000469 -0.000000749 -0.000001961 12 6 -0.000000344 -0.000001845 0.000001330 13 6 -0.000000037 -0.000000411 -0.000000032 14 6 0.000000792 0.000000996 -0.000003404 15 6 0.000000449 -0.000001110 -0.000001841 16 6 0.000000130 -0.000002074 -0.000000740 17 6 -0.000000075 0.000001333 -0.000000124 18 6 0.000000269 -0.000000631 -0.000001279 19 6 0.000000638 -0.000001985 -0.000000800 20 6 0.000000066 0.000001408 -0.000000266 21 6 -0.000000943 -0.000003032 0.000003823 22 6 0.000000446 -0.000002538 -0.000001582 23 6 -0.000000149 -0.000000356 -0.000000848 24 6 0.000000267 0.000000720 -0.000000772 25 6 -0.000001154 -0.000000555 0.000005307 26 6 0.000000217 0.000000008 -0.000000709 27 6 0.000000117 0.000002637 -0.000000564 28 6 0.000000176 0.000001255 -0.000000406 29 6 -0.000000166 0.000003832 0.000000028 30 6 -0.000000060 0.000003131 -0.000000006 31 6 -0.000000616 0.000004444 0.000000625 32 1 0.000000663 -0.000001944 -0.000002610 33 1 -0.000000385 -0.000001692 0.000001775 34 1 -0.000000060 -0.000003392 0.000000689 35 1 0.000000622 0.000002293 -0.000002728 36 1 0.000000847 0.000001364 -0.000003417 37 1 0.000001118 0.000000753 -0.000004668 38 1 -0.000000573 0.000001457 0.000001958 39 1 -0.000000152 0.000002660 0.000000339 40 1 0.000000384 -0.000003338 -0.000001374 41 1 -0.000000063 0.000002695 -0.000000073 42 1 -0.000000500 -0.000004521 0.000002925 43 1 0.000000514 -0.000003496 -0.000001607 44 1 -0.000001561 0.000000376 0.000006319 45 1 0.000000348 -0.000001448 -0.000001244 46 1 0.000000015 0.000003116 -0.000000341 47 1 0.000000068 0.000000699 -0.000000405 48 1 -0.000000276 0.000005293 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000063 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= -1.73D-11 DEPred=-1.50D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.65756654D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004204 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96712 -0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24149 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17318 -0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12746 0.00000 0.00000 0.00001 0.00001 1.12747 D55 -0.97146 0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06656 0.00000 0.00000 0.00001 0.00001 -3.06655 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13800 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11160 -0.00000 0.00000 0.00001 0.00001 -3.11159 D61 1.07266 -0.00000 0.00000 0.00001 0.00001 1.07267 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84895 -0.00000 0.00000 -0.00002 -0.00002 1.84893 D64 -1.28493 -0.00000 0.00000 -0.00002 -0.00002 -1.28495 D65 -2.27319 -0.00000 0.00000 -0.00002 -0.00002 -2.27321 D66 0.87611 -0.00000 0.00000 -0.00002 -0.00002 0.87609 D67 -0.18246 -0.00000 0.00000 -0.00002 -0.00002 -0.18248 D68 2.96684 -0.00000 0.00000 -0.00002 -0.00002 2.96682 D69 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 0.00000 -0.00004 -0.00004 -3.05223 D90 0.08930 -0.00000 0.00000 -0.00004 -0.00004 0.08926 D91 0.09314 -0.00000 0.00000 -0.00005 -0.00005 0.09309 D92 -3.04855 -0.00000 0.00000 -0.00005 -0.00005 -3.04860 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.738087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575578 2.602845 2 9 0 -3.555521 -0.939212 1.736259 3 9 0 -6.925954 -0.954100 -1.501487 4 8 0 -0.782206 0.310150 -1.217505 5 7 0 -2.177678 1.986195 0.806245 6 7 0 1.561677 -1.046283 0.238707 7 7 0 -1.968594 2.726230 -0.303375 8 7 0 -3.789750 3.459415 0.799847 9 7 0 8.652825 0.785352 -1.743778 10 6 0 -1.501968 -0.187013 -0.117407 11 6 0 -0.865041 -1.549566 0.272167 12 6 0 -1.372004 0.812384 1.051572 13 6 0 -2.968246 -0.396563 -0.486173 14 6 0 -0.773318 -2.476901 -0.936304 15 6 0 0.490033 -1.368812 0.889339 16 6 0 -3.929120 -0.765155 0.447851 17 6 0 -3.408110 -0.224602 -1.795767 18 6 0 2.653999 -0.937594 1.067522 19 6 0 -5.261119 -0.958826 0.142345 20 6 0 -4.735913 -0.409043 -2.155709 21 6 0 -3.272582 2.426758 1.439589 22 6 0 2.394062 -1.187708 2.387596 23 6 0 -5.639506 -0.773212 -1.175266 24 6 0 3.949915 -0.572970 0.485798 25 6 0 -2.960327 3.596861 -0.258781 26 6 0 5.119907 -0.547947 1.251941 27 6 0 4.023284 -0.240703 -0.870669 28 6 0 6.329639 -0.198259 0.684510 29 6 0 5.228553 0.109701 -1.449174 30 6 0 6.390556 0.133350 -0.673023 31 6 0 7.638652 0.493255 -1.263969 32 1 0 -1.521596 -1.989182 1.023946 33 1 0 -0.327899 1.109802 1.131727 34 1 0 -1.694878 0.379519 1.993347 35 1 0 -0.095307 -2.053731 -1.672948 36 1 0 -1.753096 -2.610031 -1.391975 37 1 0 -0.396274 -3.451812 -0.632675 38 1 0 -1.016358 1.248829 -1.307187 39 1 0 -2.679271 0.054728 -2.541711 40 1 0 -5.972491 -1.239963 0.903169 41 1 0 -5.070489 -0.274779 -3.173321 42 1 0 -3.641634 1.975380 2.345288 43 1 0 3.068412 -1.165611 3.226094 44 1 0 -3.080740 4.355182 -1.013998 45 1 0 5.090447 -0.809592 2.300159 46 1 0 3.118802 -0.260870 -1.459970 47 1 0 7.229057 -0.182720 1.282662 48 1 0 5.277296 0.366064 -2.497569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524671 4.239919 6.278902 0.000000 5 N 4.943222 3.364727 6.042937 2.975236 0.000000 6 N 2.557741 5.332902 8.664678 3.074777 4.847762 7 N 5.856290 4.484854 6.289334 2.842638 1.350046 8 N 7.009561 4.503294 5.883114 4.799260 2.183849 9 N 9.330413 12.811264 15.677460 9.461637 11.191265 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546209 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953802 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245426 9.918446 4.311116 5.653486 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786579 3.390844 5.781631 4.212143 1.339416 22 C 1.711089 5.990287 10.101596 5.032794 5.785770 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617700 11.062508 5.106282 6.648263 25 C 6.974694 4.991032 6.162935 4.057811 2.083522 26 C 4.695918 8.697742 12.363215 6.455186 7.737911 27 C 4.961599 8.045015 10.990572 4.849378 6.798753 28 C 6.066680 9.968529 13.455877 7.379328 8.784139 29 C 6.276377 9.402508 12.201084 6.018560 7.966203 30 C 6.750103 10.289776 13.386499 7.195571 8.890214 31 C 8.173335 11.677450 14.638272 8.422977 10.142731 32 H 2.790246 2.397223 6.054444 3.295107 4.035030 33 H 3.243302 3.870589 7.397826 2.522841 2.072603 34 H 3.182719 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983767 6.920717 2.503436 5.177226 36 H 4.821987 3.978218 5.432546 3.082292 5.112507 37 H 3.909388 4.680369 7.044865 3.826661 5.900493 38 H 5.133770 4.527410 6.309831 0.971590 2.521699 39 H 6.389511 4.478477 4.487106 2.327578 3.897559 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588292 4.749392 5.414545 42 H 5.646881 2.978788 5.845193 4.862388 2.124133 43 H 2.443595 6.793185 11.058124 6.062236 6.581110 44 H 7.928732 5.984977 6.573568 4.656926 3.121042 45 H 4.426277 8.665308 12.604257 6.936559 7.929303 46 H 4.887393 7.431192 10.068734 3.950027 6.183666 47 H 6.765477 10.820590 14.446828 8.406789 9.665290 48 H 7.096329 9.881685 12.314801 6.193484 8.313641 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892948 12.978379 0.000000 10 C 3.201731 2.956232 4.401334 10.330072 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566775 2.419629 3.593833 10.407300 1.543436 13 C 4.633334 3.283985 4.146961 11.748522 1.526391 14 C 2.979852 5.376045 6.881347 10.007321 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501966 4.074036 4.241499 12.865172 2.558287 17 C 5.432590 3.606501 4.522703 12.103258 2.540017 18 C 1.375469 6.055686 7.805590 6.845280 4.386284 19 C 6.824037 4.961756 4.702987 14.149115 3.846347 20 C 6.767492 4.573744 4.959385 13.448218 3.829148 21 C 6.072412 2.197269 1.320270 12.451640 3.520100 22 C 2.308807 6.449264 7.896597 7.754568 4.738721 23 C 7.343768 5.146055 5.023724 14.388295 4.310675 24 C 2.447194 6.821750 8.732765 5.378978 5.498713 25 C 6.500369 1.320424 1.351861 12.040560 4.057647 26 C 3.733093 7.961538 9.779843 4.820117 6.771603 27 C 2.817655 6.710225 8.804828 4.821593 5.576620 28 C 4.863265 8.853769 10.760758 3.501609 7.872564 29 C 4.198954 7.743255 9.879700 3.502704 6.867426 30 C 5.053797 8.759855 10.810675 2.586403 7.918540 31 C 6.446537 9.910000 11.986068 1.159346 9.237332 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002780 2.713713 4.197051 9.435422 2.149535 34 H 3.964445 3.294982 3.911354 11.009349 2.193959 35 H 2.723044 5.313470 7.082260 9.197565 2.807675 36 H 4.011502 5.450428 6.766847 10.951510 2.749292 37 H 3.221715 6.383482 7.831530 10.053571 3.485251 38 H 3.782009 2.024131 4.125286 9.690125 1.926924 39 H 5.189277 3.556984 4.898067 11.383624 2.705870 40 H 7.565891 5.763473 5.182585 15.000269 4.704876 41 H 7.498185 5.183087 5.600942 13.838237 4.699006 42 H 6.375153 3.221530 2.147717 13.011162 3.913947 43 H 3.347980 7.278393 8.620437 7.726031 5.746740 44 H 7.231676 2.096506 2.143625 12.286285 4.891619 45 H 4.093633 8.313272 9.966608 5.620303 7.049267 46 H 2.434546 6.011828 8.165499 5.639197 4.812425 47 H 5.827073 9.776211 11.615179 3.481899 8.842568 48 H 4.825738 7.930182 10.131786 3.483992 7.206211 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389918 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495274 24 C 4.917640 5.528303 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154760 26 C 6.146772 6.635929 8.274187 6.575666 4.716040 27 C 5.187959 5.823498 7.003828 5.292662 4.105377 28 C 7.332086 7.776339 9.373392 7.633560 5.959291 29 C 6.545844 7.093296 8.268686 6.555608 5.487095 30 C 7.507949 7.980768 9.375654 7.629143 6.285988 31 C 8.879507 9.308893 10.672536 8.926950 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522558 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651997 6.463823 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511268 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778868 8.536789 6.902055 4.844270 46 H 4.531229 5.256144 6.165942 4.509281 3.695566 47 H 8.270659 8.661518 10.351787 8.615398 6.853901 48 H 7.004954 7.550416 8.521517 6.865124 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406302 4.185165 6.825075 4.135130 4.807210 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711513 1.466544 9.225508 9.080090 25 C 4.523834 4.143237 7.337643 5.119456 4.774757 26 C 9.087279 9.062017 2.503306 10.448241 10.429217 27 C 8.078011 7.488770 2.473294 9.367072 8.854558 28 C 10.277136 10.048693 3.768772 11.628331 11.426186 29 C 9.392926 8.650077 3.749522 10.663391 10.002943 30 C 10.419184 9.869273 4.258906 11.731122 11.237921 31 C 11.761262 11.082829 5.685943 13.057196 12.439421 32 H 2.761576 3.824064 4.306196 3.977800 4.789456 33 H 4.117273 4.454049 3.617688 5.440106 5.704797 34 H 2.947995 4.202084 4.637313 4.235026 5.204266 35 H 4.566874 3.786220 4.039135 5.583881 4.947048 36 H 3.394644 2.931278 5.316827 4.169754 3.784816 37 H 4.568005 4.564956 4.303037 5.521084 5.514576 38 H 3.952274 2.851348 4.887863 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694975 7.053587 4.010642 5.209788 43 H 7.539526 8.249238 2.209788 8.884445 9.510189 44 H 5.392088 4.657549 8.076722 5.859170 5.171165 45 H 9.207911 9.452212 2.733507 10.575130 10.796877 46 H 7.318967 6.535645 2.657482 8.560235 7.886859 47 H 11.204511 11.073744 4.641905 12.566112 12.451270 48 H 9.732073 8.733710 4.614226 10.944527 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878613 2.532867 9.734281 0.000000 25 C 2.085930 7.652770 5.207253 8.105142 0.000000 26 C 8.906062 3.021463 11.032092 1.398743 9.206079 27 C 8.104461 3.763970 9.682244 1.398495 7.992003 28 C 9.983161 4.400940 12.126408 2.417226 10.079494 29 C 9.272701 4.943522 10.907303 2.417659 8.979703 30 C 10.153772 5.204282 12.074622 2.792577 9.980306 31 C 11.406256 6.607971 13.338714 4.219633 11.089685 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240418 3.776881 6.089427 4.642051 3.879259 34 H 2.643290 4.396711 5.189314 5.919766 4.126104 35 H 6.313299 4.840967 5.711879 4.818366 6.491332 36 H 5.974599 5.788530 4.304073 6.340346 6.423942 37 H 6.864766 4.694058 5.912765 5.331798 7.509857 38 H 3.744708 5.587406 5.047727 5.585483 3.223573 39 H 4.672183 7.181951 3.363874 7.314775 4.223442 40 H 4.584986 8.497379 2.156068 9.953553 5.815336 41 H 5.640009 9.352901 2.136455 9.738879 5.285539 42 H 1.077141 6.814437 4.892908 8.220913 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501055 5.733561 8.715858 1.076988 45 H 9.008596 2.724172 11.278821 2.156087 9.527852 46 H 7.515355 4.023436 8.777899 2.138731 7.299366 47 H 10.822126 5.060440 13.114496 3.397066 10.976558 48 H 9.635770 5.881503 11.055451 3.397677 9.127357 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695715 4.976569 6.799547 6.207689 7.024829 34 H 6.917454 6.425312 8.151059 7.736773 8.517299 35 H 6.166102 4.570941 7.090861 5.750999 6.917340 36 H 7.647264 6.265144 8.686716 7.492905 8.623346 37 H 6.512485 5.468121 7.586731 6.707438 7.675681 38 H 6.887038 5.273257 7.747554 6.349542 7.517236 39 H 8.693802 6.914037 9.572511 7.983128 9.260667 40 H 11.119434 10.201006 12.348091 11.524690 12.538553 41 H 11.113133 9.380835 12.035432 10.449438 11.737701 42 H 9.182984 8.602579 10.339689 9.826439 10.637111 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819662 8.462261 10.591222 9.341190 10.375239 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341788 3.322684 0.000000 34 H 9.886245 2.565250 1.773227 0.000000 35 H 8.152823 3.051509 4.234175 4.681992 0.000000 36 H 9.892002 2.505139 4.715656 4.516769 1.771068 37 H 8.973412 2.479926 4.891432 4.823014 1.768440 38 H 8.688036 4.021711 2.538032 3.479887 3.448045 39 H 10.405983 4.269859 4.487346 4.652018 3.446335 40 H 13.891139 4.515128 6.118418 4.702040 6.468376 41 H 12.874695 5.757679 6.553064 6.206231 5.492561 42 H 11.936008 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593344 5.157133 5.899024 44 H 11.396593 6.843618 4.766001 5.174035 7.100788 45 H 4.570970 6.836612 5.865815 6.895561 6.650226 46 H 4.586520 5.539873 4.524973 5.958776 3.686489 47 H 2.666466 8.938913 7.668180 8.969828 8.116811 48 H 2.667199 8.010816 6.718865 8.293354 5.949812 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789102 0.000000 39 H 3.046413 4.599165 2.390649 0.000000 40 H 4.994804 6.192358 5.970177 4.938494 0.000000 41 H 4.430766 6.196508 4.715910 2.495081 4.285203 42 H 6.209646 6.989638 4.556372 5.338333 4.225048 43 H 6.830802 5.667527 6.562432 8.233630 9.334850 44 H 7.100683 8.264438 3.741265 4.581374 6.583572 45 H 7.981699 6.759213 7.385331 9.195612 11.159095 46 H 5.409119 4.818950 4.404779 5.906557 9.444292 47 H 9.681146 8.514761 8.760338 10.623426 13.249251 48 H 7.714006 7.088258 6.465784 7.962778 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482547 4.154861 9.288143 0.000000 45 H 11.553771 9.165552 2.252273 10.218945 0.000000 46 H 8.366615 8.073679 4.772870 7.742167 4.281011 47 H 13.082167 11.133665 4.696165 11.496048 2.449882 48 H 10.389608 10.275722 6.323410 9.379275 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938787779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540547310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000548 -0.000003469 -0.000002277 2 9 0.000000351 -0.000003689 -0.000000862 3 9 0.000000087 -0.000000312 -0.000000974 4 8 -0.000000209 0.000001656 0.000000513 5 7 -0.000000493 -0.000002030 0.000002911 6 7 0.000000412 0.000000156 -0.000001233 7 7 -0.000001152 -0.000000115 0.000004179 8 7 -0.000001072 -0.000002071 0.000004906 9 7 -0.000000523 0.000005488 0.000000909 10 6 -0.000000224 -0.000000635 0.000000219 11 6 0.000000570 -0.000000618 -0.000002016 12 6 -0.000000195 -0.000002059 0.000001352 13 6 0.000000214 -0.000000276 -0.000000581 14 6 0.000000771 0.000001095 -0.000003183 15 6 0.000000498 -0.000001057 -0.000001752 16 6 0.000000367 -0.000001893 -0.000000814 17 6 0.000000012 0.000001337 0.000000086 18 6 0.000000415 -0.000000545 -0.000001290 19 6 -0.000000064 -0.000002063 -0.000001168 20 6 -0.000000043 0.000001352 -0.000000185 21 6 -0.000000689 -0.000003317 0.000003541 22 6 0.000000515 -0.000002493 -0.000001676 23 6 0.000000550 -0.000000250 -0.000000554 24 6 0.000000089 0.000000638 -0.000000881 25 6 -0.000001435 -0.000000793 0.000005304 26 6 0.000000199 0.000000017 -0.000000989 27 6 -0.000000110 0.000002581 -0.000000146 28 6 -0.000000059 0.000001193 -0.000000401 29 6 -0.000000102 0.000003849 0.000000123 30 6 -0.000000141 0.000003176 0.000000137 31 6 0.000000102 0.000004371 0.000000398 32 1 0.000000737 -0.000001988 -0.000002559 33 1 -0.000000356 -0.000001718 0.000001649 34 1 -0.000000102 -0.000003377 0.000000806 35 1 0.000000588 0.000002328 -0.000002742 36 1 0.000000772 0.000001321 -0.000003470 37 1 0.000001147 0.000000741 -0.000004697 38 1 -0.000000467 0.000001500 0.000001913 39 1 -0.000000174 0.000002608 0.000000327 40 1 0.000000483 -0.000003332 -0.000001311 41 1 -0.000000086 0.000002691 0.000000019 42 1 -0.000000753 -0.000004592 0.000003236 43 1 0.000000494 -0.000003434 -0.000001637 44 1 -0.000001610 0.000000329 0.000006454 45 1 0.000000335 -0.000001492 -0.000001169 46 1 -0.000000030 0.000003133 -0.000000370 47 1 0.000000094 0.000000697 -0.000000435 48 1 -0.000000261 0.000005363 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006454 RMS 0.000001940 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 0.000000072 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= 3.18D-12 DEPred=-1.74D-11 R=-1.83D-01 Trust test=-1.83D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.38808633D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005127 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.537467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575621 2.602849 2 9 0 -3.555523 -0.939179 1.736272 3 9 0 -6.925960 -0.954078 -1.501470 4 8 0 -0.782201 0.310115 -1.217515 5 7 0 -2.177646 1.986195 0.806217 6 7 0 1.561669 -1.046297 0.238716 7 7 0 -1.968552 2.726217 -0.303409 8 7 0 -3.789704 3.459430 0.799799 9 7 0 8.652787 0.785445 -1.743770 10 6 0 -1.501964 -0.187032 -0.117409 11 6 0 -0.865048 -1.549586 0.272179 12 6 0 -1.371985 0.812377 1.051558 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773335 -2.476935 -0.936282 15 6 0 0.490028 -1.368835 0.889347 16 6 0 -3.929121 -0.765137 0.447862 17 6 0 -3.408108 -0.224626 -1.795766 18 6 0 2.653993 -0.937613 1.067529 19 6 0 -5.261124 -0.958797 0.142361 20 6 0 -4.735913 -0.409056 -2.155703 21 6 0 -3.272548 2.426774 1.439552 22 6 0 2.394061 -1.187743 2.387601 23 6 0 -5.639509 -0.773200 -1.175252 24 6 0 3.949903 -0.572972 0.485805 25 6 0 -2.960277 3.596857 -0.258828 26 6 0 5.119909 -0.548013 1.251928 27 6 0 4.023251 -0.240620 -0.870642 28 6 0 6.329635 -0.198302 0.684498 29 6 0 5.228514 0.109808 -1.449146 30 6 0 6.390533 0.133394 -0.673015 31 6 0 7.638622 0.493324 -1.263960 32 1 0 -1.521605 -1.989189 1.023964 33 1 0 -0.327877 1.109783 1.131703 34 1 0 -1.694861 0.379528 1.993340 35 1 0 -0.095330 -2.053771 -1.672937 36 1 0 -1.753117 -2.610069 -1.391945 37 1 0 -0.396287 -3.451842 -0.632647 38 1 0 -1.016341 1.248795 -1.307203 39 1 0 -2.679267 0.054684 -2.541715 40 1 0 -5.972496 -1.239914 0.903192 41 1 0 -5.070490 -0.274805 -3.173315 42 1 0 -3.641610 1.975409 2.345254 43 1 0 3.068412 -1.165646 3.226098 44 1 0 -3.080680 4.355173 -1.014053 45 1 0 5.090466 -0.809729 2.300129 46 1 0 3.118758 -0.260739 -1.459927 47 1 0 7.229065 -0.182813 1.282635 48 1 0 5.277241 0.366239 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943246 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074766 4.847736 7 N 5.856312 4.484852 6.289341 2.842634 1.350046 8 N 7.009587 4.503286 5.883111 4.799252 2.183849 9 N 9.330413 12.811239 15.677436 9.461600 11.191180 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546231 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363437 2.801216 4.992786 15 C 1.744154 4.155522 7.802878 2.979313 4.287146 16 C 5.207237 1.352726 3.580033 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311111 5.653465 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786605 3.390834 5.781625 4.212135 1.339416 22 C 1.711089 5.990289 10.101597 5.032800 5.785772 23 C 7.458879 3.584344 1.339437 4.976827 4.850255 24 C 3.972556 7.617689 11.062500 5.106266 6.648222 25 C 6.974718 4.991028 6.162938 4.057804 2.083522 26 C 4.695921 8.697742 12.363214 6.455187 7.737906 27 C 4.961596 8.044986 10.990550 4.849330 6.798653 28 C 6.066682 9.968524 13.455871 7.379319 8.784115 29 C 6.276375 9.402477 12.201059 6.018511 7.966097 30 C 6.750103 10.289756 13.386482 7.195541 8.890145 31 C 8.173335 11.677428 14.638252 8.422943 10.142653 32 H 2.790240 2.397233 6.054447 3.295109 4.035032 33 H 3.243328 3.870587 7.397826 2.522837 2.072603 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983769 6.920710 2.503429 5.177216 36 H 4.821975 3.978226 5.432551 3.082301 5.112512 37 H 3.909366 4.680387 7.044878 3.826659 5.900493 38 H 5.133785 4.527407 6.309833 0.971590 2.521692 39 H 6.389515 4.478478 4.487105 2.327576 3.897564 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588290 4.749391 5.414549 42 H 5.646910 2.978773 5.845180 4.862381 2.124134 43 H 2.443596 6.793186 11.058125 6.062243 6.581113 44 H 7.928755 5.984974 6.573575 4.656920 3.121043 45 H 4.426281 8.665322 12.604264 6.936576 7.929339 46 H 4.887387 7.431150 10.068704 3.949952 6.183528 47 H 6.765480 10.820591 14.446827 8.406789 9.665287 48 H 7.096325 9.881643 12.314767 6.193417 8.313502 6 7 8 9 10 6 N 0.000000 7 N 5.195019 0.000000 8 N 7.018090 2.251947 0.000000 9 N 7.587455 10.892845 12.978271 0.000000 10 C 3.201719 2.956234 4.401331 10.330040 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566751 2.419630 3.593833 10.407240 1.543436 13 C 4.633327 3.283990 4.146958 11.748492 1.526391 14 C 2.979864 5.376045 6.881344 10.007343 2.538722 15 C 1.294515 4.923082 6.452618 8.843352 2.525519 16 C 5.501961 4.074039 4.241493 12.865145 2.558287 17 C 5.432582 3.606511 4.522703 12.103228 2.540016 18 C 1.375468 6.055662 7.805569 6.845281 4.386277 19 C 6.824035 4.961761 4.702981 14.149091 3.846347 20 C 6.767486 4.573753 4.959384 13.448190 3.829147 21 C 6.072387 2.197268 1.320271 12.451551 3.520096 22 C 2.308807 6.449265 7.896600 7.754570 4.738724 23 C 7.343764 5.146062 5.023720 14.388270 4.310674 24 C 2.447192 6.821703 8.732720 5.378979 5.498697 25 C 6.500340 1.320424 1.351860 12.040446 4.057646 26 C 3.733090 7.961529 9.779838 4.820118 6.771602 27 C 2.817654 6.710111 8.804716 4.821593 5.576579 28 C 4.863262 8.853739 10.760731 3.501611 7.872555 29 C 4.198953 7.743131 9.879574 3.502703 6.867385 30 C 5.053795 8.759774 10.810593 2.586403 7.918514 31 C 6.446535 9.909907 11.985972 1.159346 9.237303 32 H 3.318469 4.919018 5.906097 10.903081 2.133281 33 H 3.002747 2.713710 4.197053 9.435352 2.149533 34 H 3.964426 3.294983 3.911356 11.009296 2.193960 35 H 2.723063 5.313460 7.082246 9.197593 2.807668 36 H 4.011514 5.450438 6.766850 10.951535 2.749296 37 H 3.221726 6.383481 7.831530 10.053603 3.485251 38 H 3.781990 2.024125 4.125277 9.690063 1.926925 39 H 5.189267 3.556996 4.898070 11.383592 2.705870 40 H 7.565889 5.763476 5.182578 15.000246 4.704875 41 H 7.498180 5.183099 5.600943 13.838210 4.699006 42 H 6.375133 3.221530 2.147717 13.011085 3.913943 43 H 3.347980 7.278395 8.620442 7.726033 5.746743 44 H 7.231646 2.096506 2.143624 12.286159 4.891619 45 H 4.093628 8.313306 9.966651 5.620306 7.049281 46 H 2.434546 6.011669 8.165346 5.639197 4.812365 47 H 5.827070 9.776203 11.615177 3.481901 8.842567 48 H 4.825738 7.930017 10.131618 3.483990 7.206156 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389900 5.858007 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805667 2.431492 4.633048 6.124048 21 C 4.792729 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528270 6.988320 5.287380 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146770 6.635926 8.274185 6.575662 4.716038 27 C 5.187957 5.823421 7.003795 5.292698 4.105374 28 C 7.332083 7.776321 9.373384 7.633563 5.959289 29 C 6.545842 7.093217 8.268651 6.555643 5.487093 30 C 7.507947 7.980718 9.375631 7.629162 6.285986 31 C 8.879505 9.308838 10.672510 8.926972 7.694593 32 H 1.090641 2.805694 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155421 3.522550 1.086930 2.716079 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552335 4.882932 40 H 5.155589 5.039704 3.415712 5.652005 6.463825 41 H 5.584106 5.719305 3.413944 5.321582 6.972911 42 H 4.942927 2.859631 3.754554 6.230477 5.511267 43 H 4.934082 5.325254 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009790 45 H 6.334676 6.778896 8.536800 6.902035 4.844268 46 H 4.531228 5.256036 6.165894 4.509336 3.695564 47 H 8.270656 8.661516 10.351785 8.615392 6.853900 48 H 7.004953 7.550314 8.521470 6.865172 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185162 6.825056 4.135121 4.807206 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711501 1.466544 9.225499 9.080080 25 C 4.523832 4.143243 7.337620 5.119456 4.774763 26 C 9.087278 9.062014 2.503305 10.448241 10.429214 27 C 8.077982 7.488739 2.473292 9.367047 8.854531 28 C 10.277129 10.048684 3.768772 11.628326 11.426177 29 C 9.392894 8.650043 3.749521 10.663364 10.002913 30 C 10.419164 9.869250 4.258906 11.731105 11.237901 31 C 11.761239 11.082803 5.685944 13.057176 12.439398 32 H 2.761582 3.824062 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617664 5.440106 5.704796 34 H 2.947996 4.202088 4.637297 4.235028 5.204269 35 H 4.566872 3.786206 4.039151 5.583879 4.947036 36 H 3.394651 2.931281 5.316835 4.169761 3.784820 37 H 4.568019 4.564957 4.303040 5.521100 5.514581 38 H 3.952273 2.851353 4.887851 4.999288 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345647 4.694968 7.053573 4.010627 5.209778 43 H 7.539528 8.249239 2.209788 8.884447 9.510190 44 H 5.392088 4.657557 8.076697 5.859172 5.171174 45 H 9.207922 9.452220 2.733506 10.575140 10.796884 46 H 7.318926 6.535600 2.657480 8.560201 7.886822 47 H 11.204511 11.073741 4.641905 12.566113 12.451267 48 H 9.732031 8.733664 4.614225 10.944490 10.048940 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878573 2.532867 9.734271 0.000000 25 C 2.085930 7.652772 5.207256 8.105094 0.000000 26 C 8.906060 3.021466 11.032090 1.398743 9.206071 27 C 8.104362 3.763967 9.682219 1.398494 7.991884 28 C 9.983139 4.400943 12.126401 2.417226 10.079463 29 C 9.272593 4.943520 10.907275 2.417658 8.979570 30 C 10.153702 5.204283 12.074604 2.792577 9.980218 31 C 11.406176 6.607973 13.338693 4.219634 11.089583 32 H 4.768569 4.223062 4.824139 5.677384 5.909251 33 H 3.240421 3.776884 6.089426 4.642010 3.879258 34 H 2.643292 4.396711 5.189317 5.919737 4.126105 35 H 6.313287 4.840975 5.711872 4.818387 6.491319 36 H 5.974599 5.788528 4.304079 6.340359 6.423949 37 H 6.864766 4.694048 5.912776 5.331810 7.509856 38 H 3.744699 5.587409 5.047728 5.585454 3.223565 39 H 4.672182 7.181952 3.363874 7.314761 4.223450 40 H 4.584976 8.497380 2.156069 9.953544 5.815334 41 H 5.640006 9.352902 2.136454 9.738869 5.285546 42 H 1.077141 6.814444 4.892895 8.220880 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733567 8.715807 1.076988 45 H 9.008637 2.724178 11.278828 2.156086 9.527892 46 H 7.515218 4.023431 8.777865 2.138730 7.299202 47 H 10.822128 5.060444 13.114494 3.397066 10.976552 48 H 9.635626 5.881500 11.055414 3.397676 9.127177 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695710 4.976474 6.799525 6.207594 7.024768 34 H 6.917451 6.425246 8.151043 7.736704 8.517255 35 H 6.166106 4.570985 7.090871 5.751041 6.917366 36 H 7.647263 6.265179 8.686720 7.492942 8.623368 37 H 6.512471 5.468172 7.586727 6.707489 7.675707 38 H 6.887034 5.273181 7.747537 6.349461 7.517186 39 H 8.693798 6.914003 9.572501 7.983091 9.260642 40 H 11.119434 10.200982 12.348086 11.524664 12.538536 41 H 11.113130 9.380811 12.035424 10.449411 11.737682 42 H 9.182987 8.602492 10.339674 9.826345 10.637051 43 H 2.913325 4.307049 4.246300 5.305727 5.284607 44 H 9.819652 8.462135 10.591187 9.341046 10.375143 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341722 3.322683 0.000000 34 H 9.886196 2.565255 1.773228 0.000000 35 H 8.152850 3.051508 4.234166 4.681991 0.000000 36 H 9.892026 2.505135 4.715656 4.516773 1.771068 37 H 8.973442 2.479930 4.891425 4.823018 1.768440 38 H 8.687980 4.021713 2.538026 3.479885 3.448038 39 H 10.405955 4.269856 4.487346 4.652022 3.446315 40 H 13.891120 4.515134 6.118417 4.702040 6.468376 41 H 12.874673 5.757678 6.553065 6.206235 5.492547 42 H 11.935939 4.685965 3.633572 2.541753 6.704943 43 H 6.618128 5.157119 4.593348 5.157134 5.899032 44 H 11.396481 6.843622 4.765999 5.174036 7.100775 45 H 4.570972 6.836607 5.865849 6.895587 6.650216 46 H 4.586522 5.539876 4.524840 5.958686 3.686557 47 H 2.666467 8.938910 7.668178 8.969827 8.116813 48 H 2.667199 8.010819 6.718743 8.293266 5.949867 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046414 4.599159 2.390658 0.000000 40 H 4.994811 6.192377 5.970176 4.938495 0.000000 41 H 4.430769 6.196510 4.715915 2.495081 4.285203 42 H 6.209644 6.989640 4.556364 5.338330 4.225030 43 H 6.830799 5.667517 6.562435 8.233632 9.334851 44 H 7.100692 8.264437 3.741258 4.581385 6.583572 45 H 7.981682 6.759171 7.385354 9.195619 11.159105 46 H 5.409172 4.819033 4.404664 5.906509 9.444259 47 H 9.681143 8.514743 8.760336 10.623422 13.249251 48 H 7.714055 7.088331 6.465675 7.962728 11.861754 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391719 7.460999 0.000000 44 H 5.482559 4.154860 9.288146 0.000000 45 H 11.553777 9.165597 2.252287 10.218984 0.000000 46 H 8.366582 8.073558 4.772864 7.741995 4.281010 47 H 13.082164 11.133672 4.696173 11.496040 2.449883 48 H 10.389571 10.275595 6.323406 9.379080 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896741 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954346124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2556105518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2811 2620. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2791 2603. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000701 -0.000003309 -0.000001889 2 9 0.000000384 -0.000003644 -0.000001209 3 9 0.000000402 -0.000000271 -0.000000816 4 8 -0.000000177 0.000001167 0.000000732 5 7 -0.000000871 -0.000001704 0.000003079 6 7 0.000000236 0.000000253 -0.000001573 7 7 -0.000000836 -0.000000441 0.000003941 8 7 -0.000001380 -0.000002833 0.000005420 9 7 -0.000000191 0.000005380 0.000000835 10 6 0.000000315 -0.000000019 -0.000000385 11 6 0.000000452 -0.000000758 -0.000001958 12 6 -0.000000375 -0.000001809 0.000001326 13 6 -0.000000078 -0.000000435 0.000000058 14 6 0.000000793 0.000000977 -0.000003440 15 6 0.000000437 -0.000001113 -0.000001855 16 6 0.000000113 -0.000002105 -0.000000725 17 6 -0.000000086 0.000001332 -0.000000152 18 6 0.000000250 -0.000000619 -0.000001268 19 6 0.000000743 -0.000001974 -0.000000745 20 6 0.000000085 0.000001418 -0.000000282 21 6 -0.000000951 -0.000002974 0.000003882 22 6 0.000000442 -0.000002559 -0.000001574 23 6 -0.000000254 -0.000000367 -0.000000896 24 6 0.000000291 0.000000732 -0.000000750 25 6 -0.000001082 -0.000000530 0.000005329 26 6 0.000000229 0.000000008 -0.000000671 27 6 0.000000158 0.000002649 -0.000000636 28 6 0.000000212 0.000001272 -0.000000432 29 6 -0.000000153 0.000003831 0.000000028 30 6 -0.000000044 0.000003125 -0.000000028 31 6 -0.000000760 0.000004446 0.000000676 32 1 0.000000647 -0.000001937 -0.000002615 33 1 -0.000000398 -0.000001687 0.000001794 34 1 -0.000000059 -0.000003396 0.000000677 35 1 0.000000625 0.000002287 -0.000002723 36 1 0.000000856 0.000001370 -0.000003410 37 1 0.000001114 0.000000755 -0.000004664 38 1 -0.000000588 0.000001452 0.000001965 39 1 -0.000000151 0.000002666 0.000000341 40 1 0.000000368 -0.000003340 -0.000001382 41 1 -0.000000060 0.000002696 -0.000000085 42 1 -0.000000468 -0.000004512 0.000002886 43 1 0.000000519 -0.000003507 -0.000001601 44 1 -0.000001558 0.000000380 0.000006299 45 1 0.000000349 -0.000001443 -0.000001253 46 1 0.000000020 0.000003114 -0.000000337 47 1 0.000000059 0.000000697 -0.000000401 48 1 -0.000000280 0.000005282 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001941 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 0.000000085 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= 2.18D-11 DEPred=-2.54D-11 R=-8.60D-01 Trust test=-8.60D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.47036344D-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= 1.88954769D-03 Quartic linear search produced a step of -0.73625. Iteration 1 RMS(Cart)= 0.00003800 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 3.29597 0.00000 0.00000 -0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86562 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0.00000 1.88473 A21 1.92893 0.00000 0.00000 -0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 0.00000 -0.00000 0.00000 -0.00000 2.11043 A29 2.03366 0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 0.00000 1.90214 A34 1.89830 0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 0.00000 -0.00000 2.17865 A39 2.07520 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0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00000 0.00001 -1.01362 D11 1.06095 0.00000 0.00001 0.00000 0.00001 1.06096 D12 3.12926 -0.00000 0.00001 0.00000 0.00001 3.12927 D13 1.96712 -0.00000 0.00001 0.00000 0.00001 1.96713 D14 -2.24149 0.00000 0.00001 0.00000 0.00001 -2.24148 D15 -0.17318 -0.00000 0.00001 0.00000 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 -0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 0.00000 3.12559 D18 -3.01523 0.00000 -0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 -0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 -0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 -0.00000 0.00000 3.13195 D26 0.01748 -0.00000 -0.00000 0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 -0.00000 0.00000 -0.00000 -3.12991 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0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 0.00000 -0.00608 D85 0.00380 0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 -0.00001 -0.00000 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D89 -3.05218 -0.00000 -0.00004 -0.00001 -0.00005 -3.05223 D90 0.08931 -0.00000 -0.00004 -0.00001 -0.00005 0.08927 D91 0.09315 -0.00000 -0.00004 -0.00001 -0.00005 0.09310 D92 -3.04854 -0.00000 -0.00004 -0.00001 -0.00005 -3.04859 D93 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000038 0.000004 NO Predicted change in Energy=-2.636992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575599 2.602843 2 9 0 -3.555521 -0.939201 1.736264 3 9 0 -6.925958 -0.954091 -1.501477 4 8 0 -0.782206 0.310139 -1.217510 5 7 0 -2.177666 1.986195 0.806235 6 7 0 1.561674 -1.046287 0.238708 7 7 0 -1.968582 2.726224 -0.303388 8 7 0 -3.789732 3.459422 0.799834 9 7 0 8.652813 0.785386 -1.743772 10 6 0 -1.501967 -0.187019 -0.117409 11 6 0 -0.865044 -1.549573 0.272168 12 6 0 -1.371997 0.812381 1.051566 13 6 0 -2.968246 -0.396565 -0.486172 14 6 0 -0.773323 -2.476911 -0.936301 15 6 0 0.490031 -1.368821 0.889339 16 6 0 -3.929121 -0.765149 0.447855 17 6 0 -3.408111 -0.224609 -1.795766 18 6 0 2.653996 -0.937602 1.067523 19 6 0 -5.261121 -0.958815 0.142353 20 6 0 -4.735916 -0.409046 -2.155705 21 6 0 -3.272567 2.426765 1.439580 22 6 0 2.394061 -1.187726 2.387595 23 6 0 -5.639509 -0.773207 -1.175259 24 6 0 3.949911 -0.572972 0.485801 25 6 0 -2.960311 3.596859 -0.258796 26 6 0 5.119905 -0.547959 1.251940 27 6 0 4.023275 -0.240686 -0.870662 28 6 0 6.329636 -0.198263 0.684510 29 6 0 5.228543 0.109728 -1.449166 30 6 0 6.390549 0.133366 -0.673019 31 6 0 7.638643 0.493280 -1.263963 32 1 0 -1.521599 -1.989186 1.023948 33 1 0 -0.327891 1.109794 1.131717 34 1 0 -1.694871 0.379521 1.993344 35 1 0 -0.095311 -2.053743 -1.672946 36 1 0 -1.753102 -2.610039 -1.391972 37 1 0 -0.396281 -3.451822 -0.632671 38 1 0 -1.016355 1.248818 -1.307194 39 1 0 -2.679272 0.054714 -2.541713 40 1 0 -5.972492 -1.239946 0.903180 41 1 0 -5.070493 -0.274786 -3.173317 42 1 0 -3.641620 1.975392 2.345281 43 1 0 3.068412 -1.165632 3.226094 44 1 0 -3.080722 4.355178 -1.014016 45 1 0 5.090449 -0.809619 2.300155 46 1 0 3.118791 -0.260844 -1.459960 47 1 0 7.229056 -0.182733 1.282660 48 1 0 5.277282 0.366106 -2.497557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943232 3.364725 6.042937 2.975234 0.000000 6 N 2.557740 5.332900 8.664678 3.074774 4.847752 7 N 5.856301 4.484852 6.289333 2.842636 1.350046 8 N 7.009571 4.503292 5.883115 4.799258 2.183849 9 N 9.330413 12.811255 15.677455 9.461627 11.191235 10 C 3.789584 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123267 6.343114 2.384225 3.809181 12 C 3.546218 2.881775 6.362778 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153044 6.363436 2.801215 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245424 9.918446 4.311116 5.653479 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588563 21 C 5.786589 3.390842 5.781632 4.212141 1.339416 22 C 1.711089 5.990286 10.101596 5.032798 5.785773 23 C 7.458875 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617696 11.062507 5.106279 6.648249 25 C 6.974704 4.991030 6.162935 4.057808 2.083522 26 C 4.695919 8.697739 12.363215 6.455186 7.737903 27 C 4.961598 8.045007 10.990568 4.849367 6.798724 28 C 6.066681 9.968525 13.455875 7.379325 8.784125 29 C 6.276376 9.402499 12.201079 6.018548 7.966172 30 C 6.750103 10.289769 13.386496 7.195563 8.890190 31 C 8.173335 11.677442 14.638268 8.422968 10.142704 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243314 3.870589 7.397826 2.522840 2.072604 34 H 3.182728 2.295024 6.430907 3.338766 2.055168 35 H 4.383059 4.983770 6.920721 2.503435 5.177223 36 H 4.821983 3.978225 5.432550 3.082290 5.112507 37 H 3.909380 4.680375 7.044868 3.826660 5.900493 38 H 5.133778 4.527408 6.309831 0.971590 2.521697 39 H 6.389513 4.478477 4.487105 2.327577 3.897561 40 H 6.933891 2.574146 2.602534 5.817144 4.981776 41 H 8.296691 5.180788 2.588292 4.749392 5.414547 42 H 5.646891 2.978787 5.845194 4.862387 2.124133 43 H 2.443595 6.793184 11.058124 6.062241 6.581114 44 H 7.928742 5.984975 6.573568 4.656923 3.121043 45 H 4.426278 8.665308 12.604258 6.936562 7.929304 46 H 4.887391 7.431181 10.068729 3.950010 6.183630 47 H 6.765478 10.820587 14.446828 8.406788 9.665280 48 H 7.096328 9.881674 12.314794 6.193468 8.313602 6 7 8 9 10 6 N 0.000000 7 N 5.195038 0.000000 8 N 7.018107 2.251947 0.000000 9 N 7.587457 10.892914 12.978340 0.000000 10 C 3.201727 2.956232 4.401334 10.330062 0.000000 11 C 2.478584 4.453257 5.824282 10.005281 1.553703 12 C 3.566765 2.419630 3.593833 10.407279 1.543436 13 C 4.633332 3.283984 4.146962 11.748513 1.526391 14 C 2.979857 5.376043 6.881347 10.007329 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074035 4.241499 12.865164 2.558287 17 C 5.432588 3.606502 4.522705 12.103251 2.540017 18 C 1.375469 6.055679 7.805582 6.845281 4.386282 19 C 6.824037 4.961755 4.702987 14.149108 3.846347 20 C 6.767491 4.573744 4.959387 13.448212 3.829148 21 C 6.072402 2.197268 1.320271 12.451607 3.520100 22 C 2.308807 6.449268 7.896599 7.754569 4.738723 23 C 7.343767 5.146055 5.023725 14.388289 4.310675 24 C 2.447194 6.821735 8.732748 5.378979 5.498708 25 C 6.500359 1.320424 1.351861 12.040522 4.057646 26 C 3.733092 7.961531 9.779833 4.820117 6.771601 27 C 2.817654 6.710194 8.804796 4.821593 5.576609 28 C 4.863264 8.853755 10.760742 3.501610 7.872560 29 C 4.198954 7.743220 9.879663 3.502704 6.867415 30 C 5.053796 8.759829 10.810646 2.586403 7.918532 31 C 6.446537 9.909970 11.986034 1.159346 9.237323 32 H 3.318469 4.919015 5.906097 10.903081 2.133281 33 H 3.002766 2.713713 4.197052 9.435397 2.149534 34 H 3.964437 3.294982 3.911355 11.009329 2.193959 35 H 2.723048 5.313466 7.082258 9.197572 2.807674 36 H 4.011506 5.450426 6.766848 10.951517 2.749291 37 H 3.221722 6.383480 7.831531 10.053585 3.485251 38 H 3.782004 2.024128 4.125283 9.690107 1.926924 39 H 5.189275 3.556986 4.898070 11.383617 2.705870 40 H 7.565890 5.763472 5.182584 15.000262 4.704876 41 H 7.498184 5.183089 5.600945 13.838232 4.699006 42 H 6.375145 3.221530 2.147717 13.011132 3.913948 43 H 3.347980 7.278399 8.620441 7.726032 5.746743 44 H 7.231665 2.096506 2.143625 12.286244 4.891618 45 H 4.093632 8.313275 9.966609 5.620304 7.049269 46 H 2.434545 6.011789 8.165460 5.639197 4.812411 47 H 5.827072 9.776201 11.615167 3.481900 8.842565 48 H 4.825738 7.930138 10.131739 3.483991 7.206196 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389911 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633050 6.124049 21 C 4.792732 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495274 24 C 4.917640 5.528291 6.988329 5.287372 3.573093 25 C 5.581920 3.463106 3.999900 6.490964 6.154758 26 C 6.146772 6.635923 8.274185 6.575667 4.716040 27 C 5.187958 5.823476 7.003820 5.292671 4.105376 28 C 7.332085 7.776328 9.373389 7.633563 5.959291 29 C 6.545843 7.093272 8.268678 6.555618 5.487095 30 C 7.507948 7.980750 9.375648 7.629150 6.285988 31 C 8.879506 9.308874 10.672529 8.926957 7.694595 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008209 35 H 2.151777 4.155426 3.522560 1.086930 2.716073 36 H 2.163931 4.222449 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996381 1.088487 2.727812 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712558 3.898035 2.124242 3.552340 4.882935 40 H 5.155587 5.039705 3.415712 5.652003 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972913 42 H 4.942930 2.859630 3.754563 6.230483 5.511268 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436581 4.442722 4.782294 7.211628 7.009793 45 H 6.334679 6.778869 8.536791 6.902053 4.844270 46 H 4.531229 5.256116 6.165931 4.509293 3.695565 47 H 8.270659 8.661510 10.351785 8.615399 6.853901 48 H 7.004953 7.550387 8.521506 6.865136 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185166 6.825067 4.135130 4.807212 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881466 7.711511 1.466544 9.225505 9.080089 25 C 4.523832 4.143238 7.337636 5.119455 4.774758 26 C 9.087277 9.062016 2.503306 10.448239 10.429216 27 C 8.078004 7.488764 2.473293 9.367066 8.854553 28 C 10.277132 10.048691 3.768772 11.628328 11.426184 29 C 9.392917 8.650070 3.749522 10.663384 10.002937 30 C 10.419178 9.869268 4.258906 11.731117 11.237917 31 C 11.761255 11.082823 5.685943 13.057190 12.439417 32 H 2.761578 3.824062 4.306196 3.977802 4.789454 33 H 4.117273 4.454049 3.617679 5.440106 5.704797 34 H 2.947995 4.202085 4.637306 4.235027 5.204267 35 H 4.566878 3.786220 4.039138 5.583885 4.947049 36 H 3.394649 2.931276 5.316829 4.169759 3.784816 37 H 4.568009 4.564955 4.303040 5.521088 5.514576 38 H 3.952273 2.851349 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694977 7.053580 4.010642 5.209790 43 H 7.539526 8.249240 2.209788 8.884445 9.510190 44 H 5.392086 4.657550 8.076715 5.859168 5.171166 45 H 9.207911 9.452213 2.733507 10.575130 10.796879 46 H 7.318958 6.535636 2.657482 8.560228 7.886853 47 H 11.204508 11.073743 4.641905 12.566110 12.451269 48 H 9.732063 8.733700 4.614226 10.944519 10.048973 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878598 2.532867 9.734279 0.000000 25 C 2.085930 7.652773 5.207253 8.105126 0.000000 26 C 8.906053 3.021463 11.032091 1.398743 9.206070 27 C 8.104432 3.763969 9.682239 1.398494 7.991971 28 C 9.983145 4.400941 12.126406 2.417226 10.079478 29 C 9.272668 4.943522 10.907298 2.417659 8.979665 30 C 10.153746 5.204282 12.074618 2.792577 9.980278 31 C 11.406226 6.607972 13.338709 4.219634 11.089652 32 H 4.768570 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776884 6.089427 4.642036 3.879259 34 H 2.643291 4.396711 5.189315 5.919755 4.126104 35 H 6.313297 4.840967 5.711882 4.818370 6.491329 36 H 5.974600 5.788529 4.304077 6.340349 6.423941 37 H 6.864767 4.694055 5.912768 5.331805 7.509856 38 H 3.744705 5.587411 5.047726 5.585476 3.223570 39 H 4.672185 7.181953 3.363874 7.314773 4.223444 40 H 4.584985 8.497379 2.156068 9.953550 5.815334 41 H 5.640011 9.352902 2.136455 9.738878 5.285540 42 H 1.077141 6.814438 4.892909 8.220899 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436307 44 H 3.126614 8.501059 5.733561 8.715842 1.076988 45 H 9.008596 2.724173 11.278822 2.156087 9.527854 46 H 7.515320 4.023435 8.777892 2.138731 7.299325 47 H 10.822115 5.060441 13.114495 3.397066 10.976547 48 H 9.635729 5.881503 11.055443 3.397676 9.127308 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695707 4.976541 6.799534 6.207660 7.024807 34 H 6.917447 6.425292 8.151048 7.736751 8.517282 35 H 6.166103 4.570951 7.090864 5.751009 6.917346 36 H 7.647265 6.265152 8.686719 7.492914 8.623352 37 H 6.512488 5.468137 7.586737 6.707455 7.675693 38 H 6.887036 5.273239 7.747548 6.349522 7.517223 39 H 8.693802 6.914030 9.572509 7.983121 9.260662 40 H 11.119432 10.201000 12.348088 11.524684 12.538548 41 H 11.113133 9.380831 12.035431 10.449434 11.737698 42 H 9.182975 8.602553 10.339675 9.826410 10.637087 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819653 8.462227 10.591206 9.341150 10.375208 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341764 3.322685 0.000000 34 H 9.886226 2.565253 1.773227 0.000000 35 H 8.152830 3.051509 4.234170 4.681992 0.000000 36 H 9.892009 2.505139 4.715654 4.516771 1.771068 37 H 8.973426 2.479926 4.891430 4.823016 1.768440 38 H 8.688020 4.021712 2.538031 3.479887 3.448044 39 H 10.405977 4.269857 4.487346 4.652019 3.446332 40 H 13.891133 4.515130 6.118418 4.702040 6.468381 41 H 12.874692 5.757678 6.553065 6.206232 5.492562 42 H 11.935981 4.685968 3.633566 2.541751 6.704953 43 H 6.618127 5.157120 4.593348 5.157134 5.899023 44 H 11.396557 6.843619 4.766001 5.174036 7.100785 45 H 4.570971 6.836612 5.865816 6.895561 6.650224 46 H 4.586521 5.539873 4.524937 5.958752 3.686503 47 H 2.666466 8.938913 7.668171 8.969820 8.116812 48 H 2.667199 8.010817 6.718829 8.293328 5.949824 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789101 0.000000 39 H 3.046408 4.599162 2.390651 0.000000 40 H 4.994811 6.192364 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715911 2.495081 4.285202 42 H 6.209649 6.989641 4.556370 5.338336 4.225047 43 H 6.830800 5.667524 6.562438 8.233633 9.334849 44 H 7.100681 8.264436 3.741262 4.581377 6.583570 45 H 7.981698 6.759209 7.385336 9.195614 11.159095 46 H 5.409129 4.818972 4.404753 5.906548 9.444285 47 H 9.681148 8.514764 8.760335 10.623426 13.249248 48 H 7.714016 7.088279 6.465757 7.962768 11.861781 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482549 4.154861 9.288150 0.000000 45 H 11.553773 9.165553 2.252275 10.218948 0.000000 46 H 8.366610 8.073647 4.772869 7.742124 4.281011 47 H 13.082167 11.133655 4.696167 11.496037 2.449882 48 H 10.389602 10.275685 6.323410 9.379223 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943089081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544848603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 Conv=0.81D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003431 -0.000002079 2 9 0.000000371 -0.000003667 -0.000001031 3 9 0.000000206 -0.000000297 -0.000000927 4 8 -0.000000190 0.000001462 0.000000548 5 7 -0.000000808 -0.000001879 0.000003117 6 7 0.000000339 0.000000156 -0.000001390 7 7 -0.000000914 -0.000000206 0.000004005 8 7 -0.000001188 -0.000002528 0.000005217 9 7 -0.000000435 0.000005422 0.000000900 10 6 -0.000000013 -0.000000383 -0.000000023 11 6 0.000000510 -0.000000695 -0.000002025 12 6 -0.000000264 -0.000002022 0.000001351 13 6 0.000000095 -0.000000360 -0.000000266 14 6 0.000000786 0.000001049 -0.000003284 15 6 0.000000526 -0.000001082 -0.000001790 16 6 0.000000282 -0.000001966 -0.000000756 17 6 -0.000000037 0.000001335 -0.000000065 18 6 0.000000334 -0.000000588 -0.000001289 19 6 0.000000256 -0.000002035 -0.000000992 20 6 0.000000035 0.000001390 -0.000000255 21 6 -0.000000803 -0.000003135 0.000003660 22 6 0.000000438 -0.000002485 -0.000001604 23 6 0.000000208 -0.000000303 -0.000000647 24 6 0.000000177 0.000000695 -0.000000846 25 6 -0.000001298 -0.000000650 0.000005298 26 6 0.000000211 -0.000000031 -0.000000846 27 6 0.000000002 0.000002665 -0.000000361 28 6 0.000000030 0.000001218 -0.000000331 29 6 -0.000000180 0.000003823 0.000000061 30 6 -0.000000175 0.000003150 0.000000047 31 6 -0.000000090 0.000004450 0.000000442 32 1 0.000000680 -0.000001947 -0.000002569 33 1 -0.000000362 -0.000001700 0.000001687 34 1 -0.000000084 -0.000003362 0.000000753 35 1 0.000000585 0.000002317 -0.000002731 36 1 0.000000797 0.000001328 -0.000003441 37 1 0.000001144 0.000000751 -0.000004683 38 1 -0.000000509 0.000001481 0.000001945 39 1 -0.000000153 0.000002639 0.000000331 40 1 0.000000451 -0.000003336 -0.000001335 41 1 -0.000000084 0.000002697 -0.000000028 42 1 -0.000000609 -0.000004525 0.000003021 43 1 0.000000502 -0.000003453 -0.000001618 44 1 -0.000001592 0.000000368 0.000006371 45 1 0.000000347 -0.000001473 -0.000001206 46 1 0.000000009 0.000003118 -0.000000355 47 1 0.000000106 0.000000699 -0.000000408 48 1 -0.000000261 0.000005327 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001937 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 0.000000020 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= -5.87D-11 DEPred=-2.64D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.53077316D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13656 D5 -2.88132 0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00001 -0.00001 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12927 -0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 -0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 -0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00000 0.00000 -3.03714 D49 0.10528 0.00000 0.00000 0.00000 0.00000 0.10528 D50 1.18707 -0.00000 0.00000 0.00000 0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12747 D55 -0.97145 -0.00000 0.00000 -0.00001 -0.00001 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00001 -0.00001 -3.06655 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03907 D58 -3.13799 -0.00000 0.00000 -0.00001 -0.00001 -3.13800 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00001 -0.00001 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00001 -0.00001 1.07267 D62 -1.02242 -0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84894 -0.00000 0.00000 0.00000 0.00000 1.84894 D64 -1.28494 -0.00000 0.00000 0.00000 0.00000 -1.28494 D65 -2.27320 0.00000 0.00000 0.00000 0.00000 -2.27320 D66 0.87610 0.00000 0.00000 0.00000 0.00000 0.87610 D67 -0.18247 0.00000 0.00000 0.00000 0.00000 -0.18247 D68 2.96683 0.00000 0.00000 0.00000 0.00000 2.96683 D69 0.00612 -0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00000 0.00002 0.00002 -3.05221 D90 0.08927 0.00000 0.00000 0.00002 0.00002 0.08929 D91 0.09310 0.00000 0.00000 0.00002 0.00002 0.09312 D92 -3.04859 0.00000 0.00000 0.00002 0.00002 -3.04857 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13275 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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=-2.742400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575596 2.602848 2 9 0 -3.555522 -0.939198 1.736265 3 9 0 -6.925956 -0.954090 -1.501481 4 8 0 -0.782203 0.310135 -1.217508 5 7 0 -2.177664 1.986195 0.806233 6 7 0 1.561674 -1.046290 0.238711 7 7 0 -1.968573 2.726226 -0.303388 8 7 0 -3.789732 3.459420 0.799821 9 7 0 8.652807 0.785393 -1.743777 10 6 0 -1.501966 -0.187022 -0.117406 11 6 0 -0.865044 -1.549575 0.272174 12 6 0 -1.371997 0.812381 1.051567 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773326 -2.476916 -0.936293 15 6 0 0.490031 -1.368822 0.889344 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408108 -0.224612 -1.795766 18 6 0 2.653996 -0.937602 1.067526 19 6 0 -5.261121 -0.958814 0.142352 20 6 0 -4.735912 -0.409048 -2.155707 21 6 0 -3.272570 2.426763 1.439569 22 6 0 2.394062 -1.187722 2.387599 23 6 0 -5.639507 -0.773207 -1.175260 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960303 3.596859 -0.258803 26 6 0 5.119909 -0.547979 1.251934 27 6 0 4.023269 -0.240664 -0.870656 28 6 0 6.329638 -0.198281 0.684503 29 6 0 5.228535 0.109751 -1.449162 30 6 0 6.390546 0.133369 -0.673021 31 6 0 7.638639 0.493285 -1.263966 32 1 0 -1.521599 -1.989185 1.023956 33 1 0 -0.327890 1.109794 1.131718 34 1 0 -1.694872 0.379523 1.993345 35 1 0 -0.095318 -2.053748 -1.672942 36 1 0 -1.753106 -2.610049 -1.391959 37 1 0 -0.396279 -3.451825 -0.632662 38 1 0 -1.016349 1.248815 -1.307192 39 1 0 -2.679268 0.054709 -2.541712 40 1 0 -5.972493 -1.239943 0.903179 41 1 0 -5.070488 -0.274790 -3.173318 42 1 0 -3.641630 1.975390 2.345268 43 1 0 3.068412 -1.165624 3.226097 44 1 0 -3.080710 4.355179 -1.014023 45 1 0 5.090457 -0.809658 2.300144 46 1 0 3.118781 -0.260807 -1.459950 47 1 0 7.229062 -0.182767 1.282648 48 1 0 5.277270 0.366146 -2.497549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524676 4.239918 6.278901 0.000000 5 N 4.943232 3.364725 6.042937 2.975234 0.000000 6 N 2.557740 5.332901 8.664677 3.074772 4.847752 7 N 5.856298 4.484855 6.289340 2.842637 1.350046 8 N 7.009573 4.503290 5.883109 4.799255 2.183849 9 N 9.330413 12.811254 15.677448 9.461620 11.191228 10 C 3.789584 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546218 2.881775 6.362777 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153042 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979312 4.287149 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245425 9.918445 4.311113 5.653478 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786591 3.390838 5.781624 4.212138 1.339416 22 C 1.711089 5.990288 10.101597 5.032795 5.785771 23 C 7.458877 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617696 11.062504 5.106274 6.648246 25 C 6.974704 4.991032 6.162937 4.057806 2.083522 26 C 4.695920 8.697743 12.363215 6.455186 7.737911 27 C 4.961598 8.045002 10.990561 4.849355 6.798708 28 C 6.066681 9.968528 13.455874 7.379324 8.784131 29 C 6.276376 9.402494 12.201071 6.018537 7.966155 30 C 6.750103 10.289768 13.386491 7.195557 8.890184 31 C 8.173335 11.677441 14.638262 8.422961 10.142697 32 H 2.790243 2.397228 6.054447 3.295108 4.035031 33 H 3.243313 3.870588 7.397826 2.522839 2.072603 34 H 3.182729 2.295024 6.430907 3.338766 2.055169 35 H 4.383062 4.983766 6.920712 2.503433 5.177221 36 H 4.821981 3.978220 5.432547 3.082297 5.112509 37 H 3.909379 4.680377 7.044871 3.826660 5.900493 38 H 5.133775 4.527409 6.309833 0.971590 2.521695 39 H 6.389513 4.478477 4.487105 2.327577 3.897561 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414546 42 H 5.646896 2.978778 5.845180 4.862383 2.124133 43 H 2.443596 6.793186 11.058125 6.062238 6.581111 44 H 7.928741 5.984978 6.573574 4.656922 3.121043 45 H 4.426279 8.665316 12.604261 6.936566 7.929322 46 H 4.887390 7.431173 10.068719 3.949991 6.183602 47 H 6.765479 10.820592 14.446828 8.406789 9.665292 48 H 7.096327 9.881666 12.314784 6.193453 8.313578 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892900 12.978332 0.000000 10 C 3.201726 2.956234 4.401331 10.330058 0.000000 11 C 2.478584 4.453259 5.824280 10.005280 1.553703 12 C 3.566765 2.419630 3.593833 10.407275 1.543436 13 C 4.633331 3.283989 4.146957 11.748508 1.526391 14 C 2.979858 5.376046 6.881344 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074040 4.241495 12.865160 2.558287 17 C 5.432586 3.606508 4.522699 12.103244 2.540017 18 C 1.375469 6.055674 7.805582 6.845281 4.386281 19 C 6.824037 4.961761 4.702982 14.149104 3.846347 20 C 6.767489 4.573750 4.959380 13.448204 3.829148 21 C 6.072403 2.197268 1.320271 12.451603 3.520097 22 C 2.308807 6.449262 7.896599 7.754569 4.738722 23 C 7.343766 5.146061 5.023718 14.388283 4.310674 24 C 2.447193 6.821727 8.732746 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040508 4.057647 26 C 3.733091 7.961534 9.779844 4.820118 6.771603 27 C 2.817654 6.710171 8.804777 4.821593 5.576601 28 C 4.863263 8.853755 10.760750 3.501610 7.872560 29 C 4.198954 7.743197 9.879643 3.502704 6.867407 30 C 5.053796 8.759817 10.810640 2.586403 7.918529 31 C 6.446536 9.909957 11.986027 1.159346 9.237319 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002767 2.713710 4.197052 9.435393 2.149534 34 H 3.964439 3.294983 3.911355 11.009327 2.193960 35 H 2.723053 5.313465 7.082251 9.197578 2.807671 36 H 4.011508 5.450435 6.766846 10.951522 2.749294 37 H 3.221719 6.383482 7.831529 10.053584 3.485251 38 H 3.782000 2.024129 4.125280 9.690096 1.926925 39 H 5.189272 3.556991 4.898064 11.383608 2.705870 40 H 7.565890 5.763477 5.182580 15.000259 4.704875 41 H 7.498182 5.183095 5.600937 13.838223 4.699006 42 H 6.375147 3.221530 2.147717 13.011132 3.913943 43 H 3.347980 7.278391 8.620440 7.726032 5.746741 44 H 7.231662 2.096506 2.143625 12.286226 4.891620 45 H 4.093630 8.313288 9.966632 5.620305 7.049274 46 H 2.434546 6.011753 8.165428 5.639197 4.812397 47 H 5.827071 9.776208 11.615183 3.481900 8.842568 48 H 4.825738 7.930104 10.131709 3.483991 7.206186 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389911 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431076 5.994749 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917639 5.528289 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999902 6.490964 6.154757 26 C 6.146771 6.635930 8.274186 6.575663 4.716039 27 C 5.187958 5.823464 7.003812 5.292679 4.105376 28 C 7.332085 7.776333 9.373389 7.633561 5.959290 29 C 6.545843 7.093261 8.268670 6.555624 5.487094 30 C 7.507948 7.980747 9.375644 7.629152 6.285987 31 C 8.879506 9.308870 10.672524 8.926960 7.694594 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893406 4.194195 3.008211 35 H 2.151777 4.155425 3.522553 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681651 3.752026 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039704 3.415712 5.652000 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942926 2.859630 3.754554 6.230477 5.511269 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334677 6.778884 8.536795 6.902045 4.844269 46 H 4.531229 5.256095 6.165919 4.509307 3.695565 47 H 8.270658 8.661520 10.351787 8.615395 6.853901 48 H 7.004953 7.550371 8.521495 6.865146 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780110 7.969033 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406295 4.185160 6.825069 4.135123 4.807204 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357963 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711507 1.466544 9.225504 9.080085 25 C 4.523834 4.143239 7.337633 5.119457 4.774759 26 C 9.087279 9.062015 2.503305 10.448241 10.429215 27 C 8.077998 7.488755 2.473293 9.367060 8.854544 28 C 10.277133 10.048688 3.768772 11.628329 11.426181 29 C 9.392911 8.650060 3.749522 10.663378 10.002928 30 C 10.419175 9.869262 4.258906 11.731114 11.237911 31 C 11.761252 11.082816 5.685944 13.057187 12.439410 32 H 2.761579 3.824064 4.306196 3.977803 4.789457 33 H 4.117272 4.454048 3.617679 5.440106 5.704796 34 H 2.947995 4.202086 4.637308 4.235027 5.204267 35 H 4.566872 3.786212 4.039143 5.583878 4.947040 36 H 3.394646 2.931280 5.316831 4.169755 3.784818 37 H 4.568011 4.564957 4.303038 5.521091 5.514578 38 H 3.952275 2.851351 4.887856 4.999289 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694966 7.053585 4.010629 5.209777 43 H 7.539527 8.249238 2.209788 8.884446 9.510189 44 H 5.392090 4.657553 8.076710 5.859173 5.171170 45 H 9.207917 9.452215 2.733507 10.575135 10.796880 46 H 7.318948 6.535623 2.657481 8.560219 7.886841 47 H 11.204512 11.073743 4.641905 12.566113 12.451269 48 H 9.732053 8.733687 4.614226 10.944509 10.048960 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878597 2.532867 9.734276 0.000000 25 C 2.085930 7.652770 5.207255 8.105120 0.000000 26 C 8.906065 3.021465 11.032091 1.398743 9.206076 27 C 8.104417 3.763968 9.682232 1.398494 7.991947 28 C 9.983155 4.400942 12.126405 2.417226 10.079481 29 C 9.272653 4.943521 10.907290 2.417659 8.979641 30 C 10.153743 5.204283 12.074614 2.792577 9.980266 31 C 11.406223 6.607972 13.338704 4.219634 11.089639 32 H 4.768567 4.223064 4.824139 5.677384 5.909250 33 H 3.240420 3.776882 6.089426 4.642034 3.879258 34 H 2.643291 4.396712 5.189315 5.919755 4.126104 35 H 6.313291 4.840972 5.711874 4.818376 6.491325 36 H 5.974596 5.788529 4.304075 6.340352 6.423945 37 H 6.864765 4.694053 5.912770 5.331803 7.509857 38 H 3.744702 5.587405 5.047729 5.585468 3.223568 39 H 4.672179 7.181951 3.363874 7.314768 4.223445 40 H 4.584979 8.497380 2.156068 9.953549 5.815337 41 H 5.640003 9.352901 2.136454 9.738874 5.285541 42 H 1.077141 6.814444 4.892894 8.220902 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436301 44 H 3.126614 8.501054 5.733566 8.715834 1.076988 45 H 9.008620 2.724175 11.278825 2.156086 9.527872 46 H 7.515292 4.023433 8.777882 2.138731 7.299288 47 H 10.822132 5.060442 13.114496 3.397066 10.976557 48 H 9.635705 5.881502 11.055432 3.397676 9.127273 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695716 4.976527 6.799540 6.207647 7.024804 34 H 6.917456 6.425284 8.151055 7.736743 8.517282 35 H 6.166104 4.570962 7.090866 5.751019 6.917352 36 H 7.647263 6.265161 8.686718 7.492923 8.623357 37 H 6.512477 5.468144 7.586727 6.707461 7.675692 38 H 6.887035 5.273220 7.747546 6.349503 7.517212 39 H 8.693799 6.914020 9.572506 7.983110 9.260654 40 H 11.119435 10.200995 12.348089 11.524678 12.538545 41 H 11.113131 9.380823 12.035428 10.449424 11.737691 42 H 9.182991 8.602542 10.339689 9.826399 10.637088 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819658 8.462201 10.591206 9.341122 10.375194 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341761 3.322683 0.000000 34 H 9.886225 2.565253 1.773228 0.000000 35 H 8.152836 3.051509 4.234171 4.681992 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973425 2.479928 4.891429 4.823017 1.768440 38 H 8.688009 4.021712 2.538028 3.479886 3.448042 39 H 10.405969 4.269859 4.487346 4.652020 3.446324 40 H 13.891131 4.515131 6.118417 4.702039 6.468374 41 H 12.874684 5.757680 6.553064 6.206233 5.492553 42 H 11.935982 4.685963 3.633570 2.541752 6.704945 43 H 6.618128 5.157120 4.593345 5.157135 5.899029 44 H 11.396541 6.843621 4.765999 5.174036 7.100781 45 H 4.570971 6.836609 5.865833 6.895576 6.650222 46 H 4.586521 5.539874 4.524912 5.958735 3.686521 47 H 2.666467 8.938911 7.668182 8.969831 8.116812 48 H 2.667200 8.010818 6.718810 8.293315 5.949838 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789102 0.000000 39 H 3.046415 4.599163 2.390654 0.000000 40 H 4.994805 6.192366 5.970177 4.938495 0.000000 41 H 4.430768 6.196509 4.715914 2.495081 4.285203 42 H 6.209640 6.989637 4.556366 5.338327 4.225033 43 H 6.830801 5.667523 6.562430 8.233630 9.334851 44 H 7.100688 8.264437 3.741261 4.581379 6.583575 45 H 7.981691 6.759192 7.385341 9.195615 11.159100 46 H 5.409144 4.818988 4.404724 5.906533 9.444276 47 H 9.681144 8.514750 8.760337 10.623424 13.249252 48 H 7.714029 7.088291 6.465732 7.962753 11.861772 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391718 7.460998 0.000000 44 H 5.482553 4.154860 9.288142 0.000000 45 H 11.553774 9.165580 2.252280 10.218964 0.000000 46 H 8.366598 8.073625 4.772867 7.742085 4.281010 47 H 13.082165 11.133676 4.696169 11.496045 2.449882 48 H 10.389589 10.275666 6.323408 9.379183 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946115830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547875273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2591 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000606 -0.000003390 -0.000002057 2 9 0.000000364 -0.000003675 -0.000001001 3 9 0.000000317 -0.000000281 -0.000000852 4 8 -0.000000202 0.000001363 0.000000681 5 7 -0.000000560 -0.000001815 0.000002902 6 7 0.000000342 0.000000246 -0.000001384 7 7 -0.000001056 -0.000000273 0.000003981 8 7 -0.000001221 -0.000002421 0.000005185 9 7 -0.000000321 0.000005429 0.000000867 10 6 0.000000150 -0.000000283 -0.000000164 11 6 0.000000516 -0.000000692 -0.000001977 12 6 -0.000000270 -0.000001913 0.000001343 13 6 0.000000090 -0.000000333 -0.000000278 14 6 0.000000787 0.000001005 -0.000003333 15 6 0.000000458 -0.000001080 -0.000001838 16 6 0.000000164 -0.000002035 -0.000000738 17 6 -0.000000099 0.000001336 -0.000000081 18 6 0.000000303 -0.000000597 -0.000001346 19 6 0.000000376 -0.000002008 -0.000000943 20 6 0.000000031 0.000001376 -0.000000180 21 6 -0.000000978 -0.000003110 0.000003790 22 6 0.000000525 -0.000002515 -0.000001638 23 6 0.000000081 -0.000000307 -0.000000851 24 6 0.000000233 0.000000692 -0.000000764 25 6 -0.000001176 -0.000000741 0.000005336 26 6 0.000000149 0.000000012 -0.000000844 27 6 0.000000010 0.000002590 -0.000000346 28 6 0.000000085 0.000001231 -0.000000381 29 6 -0.000000152 0.000003838 0.000000038 30 6 -0.000000077 0.000003135 0.000000077 31 6 -0.000000370 0.000004425 0.000000538 32 1 0.000000668 -0.000001952 -0.000002588 33 1 -0.000000377 -0.000001700 0.000001738 34 1 -0.000000083 -0.000003414 0.000000755 35 1 0.000000612 0.000002312 -0.000002737 36 1 0.000000822 0.000001350 -0.000003432 37 1 0.000001130 0.000000753 -0.000004679 38 1 -0.000000548 0.000001475 0.000001953 39 1 -0.000000166 0.000002634 0.000000353 40 1 0.000000405 -0.000003339 -0.000001348 41 1 -0.000000060 0.000002690 -0.000000019 42 1 -0.000000602 -0.000004579 0.000003087 43 1 0.000000508 -0.000003476 -0.000001615 44 1 -0.000001576 0.000000347 0.000006378 45 1 0.000000347 -0.000001454 -0.000001234 46 1 -0.000000007 0.000003115 -0.000000359 47 1 0.000000081 0.000000713 -0.000000425 48 1 -0.000000260 0.000005314 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 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= 1.86D-11 DEPred=-2.74D-12 R=-6.80D+00 Trust test=-6.80D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.64466544D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.818794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575594 2.602842 2 9 0 -3.555521 -0.939205 1.736262 3 9 0 -6.925958 -0.954091 -1.501479 4 8 0 -0.782206 0.310141 -1.217510 5 7 0 -2.177668 1.986194 0.806239 6 7 0 1.561675 -1.046287 0.238706 7 7 0 -1.968586 2.726225 -0.303384 8 7 0 -3.789734 3.459421 0.799843 9 7 0 8.652817 0.785376 -1.743771 10 6 0 -1.501967 -0.187018 -0.117410 11 6 0 -0.865043 -1.549572 0.272166 12 6 0 -1.371998 0.812380 1.051567 13 6 0 -2.968246 -0.396565 -0.486173 14 6 0 -0.773322 -2.476909 -0.936304 15 6 0 0.490031 -1.368820 0.889337 16 6 0 -3.929121 -0.765150 0.447854 17 6 0 -3.408112 -0.224607 -1.795767 18 6 0 2.653996 -0.937600 1.067522 19 6 0 -5.261121 -0.958817 0.142351 20 6 0 -4.735916 -0.409044 -2.155706 21 6 0 -3.272567 2.426763 1.439586 22 6 0 2.394060 -1.187720 2.387594 23 6 0 -5.639509 -0.773207 -1.175260 24 6 0 3.949912 -0.572971 0.485800 25 6 0 -2.960314 3.596860 -0.258789 26 6 0 5.119904 -0.547948 1.251942 27 6 0 4.023279 -0.240697 -0.870666 28 6 0 6.329635 -0.198254 0.684513 29 6 0 5.228547 0.109714 -1.449170 30 6 0 6.390551 0.133362 -0.673019 31 6 0 7.638646 0.493274 -1.263963 32 1 0 -1.521598 -1.989187 1.023945 33 1 0 -0.327892 1.109794 1.131718 34 1 0 -1.694871 0.379518 1.993344 35 1 0 -0.095311 -2.053740 -1.672950 36 1 0 -1.753101 -2.610038 -1.391975 37 1 0 -0.396278 -3.451820 -0.632675 38 1 0 -1.016356 1.248820 -1.307193 39 1 0 -2.679273 0.054719 -2.541713 40 1 0 -5.972492 -1.239950 0.903177 41 1 0 -5.070493 -0.274782 -3.173318 42 1 0 -3.641619 1.975389 2.345288 43 1 0 3.068410 -1.165625 3.226093 44 1 0 -3.080727 4.355180 -1.014007 45 1 0 5.090445 -0.809598 2.300159 46 1 0 3.118797 -0.260863 -1.459966 47 1 0 7.229053 -0.182716 1.282665 48 1 0 5.277289 0.366082 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524675 4.239919 6.278902 0.000000 5 N 4.943227 3.364726 6.042937 2.975235 0.000000 6 N 2.557740 5.332901 8.664679 3.074775 4.847754 7 N 5.856296 4.484851 6.289332 2.842637 1.350046 8 N 7.009565 4.503293 5.883118 4.799260 2.183849 9 N 9.330413 12.811258 15.677458 9.461631 11.191243 10 C 3.789582 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123266 6.343114 2.384225 3.809181 12 C 3.546213 2.881776 6.362778 2.397668 1.444690 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153044 6.363437 2.801215 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207228 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311115 5.653478 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588563 21 C 5.786582 3.390844 5.781635 4.212143 1.339416 22 C 1.711089 5.990284 10.101595 5.032796 5.785768 23 C 7.458874 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617696 11.062507 5.106279 6.648251 25 C 6.974699 4.991030 6.162934 4.057810 2.083522 26 C 4.695918 8.697737 12.363214 6.455185 7.737899 27 C 4.961599 8.045010 10.990571 4.849372 6.798735 28 C 6.066680 9.968524 13.455875 7.379325 8.784124 29 C 6.276377 9.402502 12.201082 6.018554 7.966183 30 C 6.750103 10.289771 13.386497 7.195566 8.890195 31 C 8.173335 11.677444 14.638270 8.422971 10.142710 32 H 2.790244 2.397226 6.054444 3.295108 4.035031 33 H 3.243309 3.870589 7.397826 2.522840 2.072604 34 H 3.182722 2.295025 6.430907 3.338766 2.055169 35 H 4.383061 4.983770 6.920720 2.503434 5.177224 36 H 4.821984 3.978224 5.432550 3.082292 5.112509 37 H 3.909383 4.680375 7.044869 3.826660 5.900493 38 H 5.133776 4.527409 6.309830 0.971590 2.521698 39 H 6.389512 4.478478 4.487105 2.327577 3.897561 40 H 6.933890 2.574146 2.602534 5.817144 4.981776 41 H 8.296690 5.180788 2.588292 4.749392 5.414547 42 H 5.646884 2.978789 5.845199 4.862389 2.124133 43 H 2.443595 6.793182 11.058123 6.062239 6.581109 44 H 7.928737 5.984975 6.573567 4.656925 3.121042 45 H 4.426277 8.665304 12.604256 6.936558 7.929295 46 H 4.887392 7.431187 10.068733 3.950020 6.183647 47 H 6.765477 10.820585 14.446827 8.406786 9.665275 48 H 7.096328 9.881679 12.314799 6.193476 8.313619 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018109 2.251947 0.000000 9 N 7.587457 10.892925 12.978350 0.000000 10 C 3.201728 2.956231 4.401335 10.330065 0.000000 11 C 2.478584 4.453257 5.824283 10.005281 1.553703 12 C 3.566766 2.419630 3.593833 10.407284 1.543436 13 C 4.633333 3.283983 4.146963 11.748517 1.526391 14 C 2.979856 5.376044 6.881349 10.007328 2.538722 15 C 1.294515 4.923086 6.452620 8.843353 2.525520 16 C 5.501965 4.074034 4.241501 12.865167 2.558288 17 C 5.432589 3.606501 4.522708 12.103255 2.540017 18 C 1.375469 6.055680 7.805581 6.845281 4.386281 19 C 6.824037 4.961754 4.702989 14.149111 3.846348 20 C 6.767491 4.573742 4.959390 13.448215 3.829148 21 C 6.072404 2.197269 1.320271 12.451615 3.520102 22 C 2.308807 6.449264 7.896593 7.754568 4.738721 23 C 7.343768 5.146053 5.023728 14.388293 4.310675 24 C 2.447194 6.821738 8.732750 5.378979 5.498709 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733092 7.961528 9.779828 4.820117 6.771600 27 C 2.817654 6.710207 8.804808 4.821593 5.576613 28 C 4.863265 8.853755 10.760739 3.501610 7.872559 29 C 4.198954 7.743234 9.879676 3.502704 6.867420 30 C 5.053797 8.759837 10.810652 2.586403 7.918534 31 C 6.446537 9.909979 11.986041 1.159346 9.237326 32 H 3.318469 4.919014 5.906097 10.903081 2.133281 33 H 3.002769 2.713714 4.197051 9.435402 2.149534 34 H 3.964438 3.294982 3.911354 11.009332 2.193959 35 H 2.723048 5.313466 7.082260 9.197573 2.807674 36 H 4.011505 5.450427 6.766851 10.951517 2.749292 37 H 3.221719 6.383480 7.831533 10.053581 3.485251 38 H 3.782006 2.024129 4.125286 9.690113 1.926924 39 H 5.189276 3.556984 4.898073 11.383621 2.705870 40 H 7.565891 5.763471 5.182586 15.000265 4.704876 41 H 7.498185 5.183087 5.600948 13.838236 4.699006 42 H 6.375145 3.221530 2.147717 13.011137 3.913949 43 H 3.347980 7.278395 8.620433 7.726031 5.746740 44 H 7.231669 2.096506 2.143625 12.286257 4.891619 45 H 4.093633 8.313266 9.966596 5.620304 7.049265 46 H 2.434545 6.011809 8.165479 5.639197 4.812418 47 H 5.827073 9.776198 11.615160 3.481899 8.842564 48 H 4.825738 7.930158 10.131759 3.483992 7.206203 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869756 18 C 3.659336 4.389910 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443040 4.858852 5.813935 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792732 2.523679 3.431084 5.994755 5.372743 22 C 3.902273 4.468620 6.135046 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917640 5.528292 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635919 8.274184 6.575669 4.716040 27 C 5.187958 5.823483 7.003824 5.292668 4.105376 28 C 7.332086 7.776326 9.373389 7.633565 5.959291 29 C 6.545844 7.093280 8.268682 6.555615 5.487095 30 C 7.507949 7.980754 9.375650 7.629149 6.285988 31 C 8.879507 9.308878 10.672531 8.926956 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715227 1.085616 2.893405 4.194195 3.008208 35 H 2.151777 4.155426 3.522559 1.086930 2.716073 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712558 3.898035 2.124242 3.552341 4.882935 40 H 5.155587 5.039705 3.415712 5.652002 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942930 2.859630 3.754566 6.230484 5.511266 43 H 4.934082 5.325250 7.128365 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009794 45 H 6.334679 6.778861 8.536788 6.902057 4.844270 46 H 4.531229 5.256129 6.165937 4.509287 3.695566 47 H 8.270659 8.661506 10.351784 8.615402 6.853901 48 H 7.004954 7.550399 8.521512 6.865131 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406304 4.185169 6.825066 4.135132 4.807215 22 C 6.627501 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711512 1.466544 9.225506 9.080089 25 C 4.523833 4.143239 7.337636 5.119455 4.774758 26 C 9.087275 9.062016 2.503305 10.448238 10.429216 27 C 8.078007 7.488768 2.473293 9.367069 8.854556 28 C 10.277132 10.048691 3.768772 11.628328 11.426184 29 C 9.392921 8.650074 3.749522 10.663388 10.002941 30 C 10.419180 9.869271 4.258906 11.731119 11.237919 31 C 11.761257 11.082826 5.685944 13.057193 12.439420 32 H 2.761577 3.824062 4.306196 3.977801 4.789454 33 H 4.117273 4.454049 3.617679 5.440106 5.704797 34 H 2.947995 4.202085 4.637305 4.235027 5.204267 35 H 4.566877 3.786220 4.039139 5.583884 4.947049 36 H 3.394649 2.931278 5.316829 4.169759 3.784818 37 H 4.568010 4.564957 4.303039 5.521089 5.514578 38 H 3.952273 2.851348 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345664 4.694980 7.053578 4.010646 5.209794 43 H 7.539524 8.249238 2.209788 8.884443 9.510188 44 H 5.392086 4.657550 8.076715 5.859168 5.171165 45 H 9.207908 9.452211 2.733507 10.575127 10.796877 46 H 7.318963 6.535642 2.657482 8.560233 7.886858 47 H 11.204507 11.073742 4.641905 12.566109 12.451269 48 H 9.732068 8.733706 4.614226 10.944523 10.048978 21 22 23 24 25 21 C 0.000000 22 C 6.787774 0.000000 23 C 4.762314 8.797954 0.000000 24 C 7.878598 2.532867 9.734280 0.000000 25 C 2.085930 7.652769 5.207253 8.105129 0.000000 26 C 8.906048 3.021463 11.032090 1.398743 9.206066 27 C 8.104442 3.763969 9.682242 1.398495 7.991984 28 C 9.983142 4.400940 12.126406 2.417226 10.079477 29 C 9.272679 4.943522 10.907301 2.417659 8.979680 30 C 10.153750 5.204282 12.074620 2.792577 9.980285 31 C 11.406232 6.607972 13.338712 4.219634 11.089661 32 H 4.768570 4.223064 4.824137 5.677384 5.909249 33 H 3.240417 3.776880 6.089427 4.642037 3.879259 34 H 2.643290 4.396707 5.189315 5.919755 4.126104 35 H 6.313299 4.840969 5.711881 4.818371 6.491330 36 H 5.974603 5.788530 4.304077 6.340349 6.423944 37 H 6.864768 4.694057 5.912769 5.331803 7.509857 38 H 3.744708 5.587408 5.047726 5.585478 3.223572 39 H 4.672187 7.181952 3.363874 7.314774 4.223445 40 H 4.584988 8.497377 2.156068 9.953550 5.815334 41 H 5.640014 9.352901 2.136455 9.738878 5.285541 42 H 1.077141 6.814431 4.892913 8.220898 3.142381 43 H 7.503656 1.076251 9.764925 2.938961 8.436301 44 H 3.126614 8.501055 5.733560 8.715846 1.076988 45 H 9.008584 2.724172 11.278820 2.156087 9.527844 46 H 7.515336 4.023435 8.777897 2.138731 7.299346 47 H 10.822108 5.060440 13.114494 3.397067 10.976542 48 H 9.635746 5.881503 11.055448 3.397677 9.127330 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060057 7.489068 8.365824 33 H 5.695703 4.976550 6.799532 6.207669 7.024811 34 H 6.917443 6.425298 8.151046 7.736757 8.517285 35 H 6.166106 4.570948 7.090866 5.751006 6.917347 36 H 7.647267 6.265150 8.686720 7.492912 8.623352 37 H 6.512489 5.468129 7.586737 6.707447 7.675690 38 H 6.887034 5.273248 7.747548 6.349531 7.517227 39 H 8.693801 6.914034 9.572510 7.983126 9.260665 40 H 11.119431 10.201003 12.348087 11.524687 12.538549 41 H 11.113133 9.380834 12.035432 10.449438 11.737700 42 H 9.182969 8.602561 10.339671 9.826418 10.637090 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819650 8.462241 10.591206 9.341166 10.375217 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341769 3.322685 0.000000 34 H 9.886229 2.565252 1.773227 0.000000 35 H 8.152830 3.051509 4.234171 4.681991 0.000000 36 H 9.892009 2.505139 4.715655 4.516771 1.771068 37 H 8.973422 2.479926 4.891430 4.823015 1.768440 38 H 8.688025 4.021712 2.538031 3.479887 3.448043 39 H 10.405980 4.269857 4.487346 4.652019 3.446332 40 H 13.891135 4.515130 6.118418 4.702040 6.468380 41 H 12.874694 5.757678 6.553064 6.206233 5.492561 42 H 11.935985 4.685967 3.633565 2.541750 6.704954 43 H 6.618127 5.157120 4.593343 5.157130 5.899025 44 H 11.396567 6.843619 4.766001 5.174035 7.100786 45 H 4.570971 6.836612 5.865807 6.895553 6.650229 46 H 4.586521 5.539873 4.524952 5.958762 3.686497 47 H 2.666466 8.938913 7.668166 8.969816 8.116816 48 H 2.667200 8.010817 6.718842 8.293337 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789101 0.000000 39 H 3.046411 4.599163 2.390650 0.000000 40 H 4.994810 6.192364 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715910 2.495081 4.285202 42 H 6.209651 6.989642 4.556372 5.338339 4.225051 43 H 6.830801 5.667526 6.562435 8.233631 9.334847 44 H 7.100683 8.264437 3.741264 4.581377 6.583569 45 H 7.981701 6.759215 7.385330 9.195612 11.159092 46 H 5.409125 4.818959 4.404767 5.906554 9.444289 47 H 9.681150 8.514766 8.760333 10.623425 13.249247 48 H 7.714013 7.088268 6.465770 7.962774 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391718 7.460984 0.000000 44 H 5.482548 4.154861 9.288144 0.000000 45 H 11.553771 9.165540 2.252273 10.218937 0.000000 46 H 8.366614 8.073661 4.772870 7.742146 4.281011 47 H 13.082167 11.133647 4.696165 11.496032 2.449882 48 H 10.389608 10.275699 6.323410 9.379247 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942036393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543795926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2035 112. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000659 -0.000003397 -0.000002229 2 9 0.000000351 -0.000003646 -0.000001087 3 9 0.000000080 -0.000000313 -0.000000977 4 8 -0.000000215 0.000001554 0.000000543 5 7 -0.000000875 -0.000001961 0.000003170 6 7 0.000000304 0.000000146 -0.000001433 7 7 -0.000000931 -0.000000285 0.000004233 8 7 -0.000001232 -0.000002438 0.000005152 9 7 -0.000000486 0.000005448 0.000000903 10 6 -0.000000161 -0.000000473 0.000000101 11 6 0.000000546 -0.000000695 -0.000002015 12 6 -0.000000292 -0.000001977 0.000001332 13 6 0.000000036 -0.000000380 -0.000000343 14 6 0.000000763 0.000001092 -0.000003236 15 6 0.000000410 -0.000001084 -0.000001695 16 6 0.000000410 -0.000001915 -0.000000821 17 6 0.000000113 0.000001337 0.000000141 18 6 0.000000422 -0.000000556 -0.000001161 19 6 0.000000223 -0.000002042 -0.000001005 20 6 -0.000000008 0.000001390 -0.000000316 21 6 -0.000000503 -0.000003272 0.000003504 22 6 0.000000414 -0.000002542 -0.000001566 23 6 0.000000331 -0.000000304 -0.000000502 24 6 0.000000143 0.000000671 -0.000000914 25 6 -0.000001388 -0.000000557 0.000005207 26 6 0.000000277 0.000000008 -0.000000848 27 6 0.000000004 0.000002633 -0.000000350 28 6 0.000000033 0.000001209 -0.000000437 29 6 -0.000000096 0.000003862 0.000000112 30 6 -0.000000186 0.000003166 0.000000067 31 6 -0.000000051 0.000004397 0.000000459 32 1 0.000000739 -0.000001970 -0.000002587 33 1 -0.000000367 -0.000001717 0.000001680 34 1 -0.000000077 -0.000003333 0.000000723 35 1 0.000000586 0.000002310 -0.000002735 36 1 0.000000795 0.000001329 -0.000003457 37 1 0.000001143 0.000000739 -0.000004689 38 1 -0.000000472 0.000001481 0.000001906 39 1 -0.000000167 0.000002627 0.000000300 40 1 0.000000459 -0.000003331 -0.000001342 41 1 -0.000000097 0.000002697 -0.000000049 42 1 -0.000000646 -0.000004510 0.000003038 43 1 0.000000497 -0.000003455 -0.000001641 44 1 -0.000001609 0.000000383 0.000006378 45 1 0.000000340 -0.000001507 -0.000001181 46 1 -0.000000030 0.000003149 -0.000000359 47 1 0.000000087 0.000000674 -0.000000421 48 1 -0.000000273 0.000005355 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000056 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= 1.32D-11 DEPred=-4.82D-12 R=-2.74D+00 Trust test=-2.74D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.26170473D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005281 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86563 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00000 0.00000 0.10528 D50 1.18707 0.00000 0.00000 0.00000 0.00000 1.18708 D51 -1.95369 0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97145 0.00000 0.00000 -0.00001 -0.00001 -0.97147 D56 -3.06655 0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05008 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00002 0.00002 1.84895 D64 -1.28495 0.00000 0.00000 0.00002 0.00002 -1.28493 D65 -2.27320 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-3.13870 D102 0.00984 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 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 0.000053 0.000004 NO Predicted change in Energy=-3.215940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575612 2.602854 2 9 0 -3.555523 -0.939178 1.736272 3 9 0 -6.925956 -0.954085 -1.501474 4 8 0 -0.782199 0.310117 -1.217511 5 7 0 -2.177651 1.986197 0.806216 6 7 0 1.561671 -1.046294 0.238719 7 7 0 -1.968552 2.726222 -0.303407 8 7 0 -3.789716 3.459426 0.799787 9 7 0 8.652787 0.785437 -1.743777 10 6 0 -1.501964 -0.187030 -0.117406 11 6 0 -0.865047 -1.549582 0.272184 12 6 0 -1.371989 0.812381 1.051560 13 6 0 -2.968242 -0.396571 -0.486170 14 6 0 -0.773334 -2.476933 -0.936276 15 6 0 0.490029 -1.368830 0.889352 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408105 -0.224627 -1.795766 18 6 0 2.653995 -0.937611 1.067532 19 6 0 -5.261123 -0.958800 0.142359 20 6 0 -4.735910 -0.409060 -2.155704 21 6 0 -3.272560 2.426771 1.439544 22 6 0 2.394063 -1.187737 2.387604 23 6 0 -5.639506 -0.773204 -1.175255 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960281 3.596857 -0.258833 26 6 0 5.119916 -0.548033 1.251922 27 6 0 4.023248 -0.240602 -0.870637 28 6 0 6.329641 -0.198324 0.684491 29 6 0 5.228511 0.109825 -1.449144 30 6 0 6.390534 0.133391 -0.673018 31 6 0 7.638623 0.493318 -1.263965 32 1 0 -1.521603 -1.989185 1.023970 33 1 0 -0.327881 1.109789 1.131707 34 1 0 -1.694866 0.379533 1.993343 35 1 0 -0.095331 -2.053770 -1.672932 36 1 0 -1.753116 -2.610070 -1.391936 37 1 0 -0.396284 -3.451839 -0.632639 38 1 0 -1.016339 1.248798 -1.307199 39 1 0 -2.679263 0.054683 -2.541715 40 1 0 -5.972495 -1.239919 0.903189 41 1 0 -5.070486 -0.274809 -3.173317 42 1 0 -3.641626 1.975403 2.345243 43 1 0 3.068415 -1.165637 3.226101 44 1 0 -3.080682 4.355173 -1.014057 45 1 0 5.090475 -0.809765 2.300120 46 1 0 3.118752 -0.260706 -1.459918 47 1 0 7.229074 -0.182852 1.282623 48 1 0 5.277234 0.366269 -2.497519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429471 0.000000 3 F 8.719021 4.673654 0.000000 4 O 4.524683 4.239917 6.278901 0.000000 5 N 4.943247 3.364722 6.042938 2.975231 0.000000 6 N 2.557740 5.332899 8.664675 3.074766 4.847740 7 N 5.856311 4.484855 6.289347 2.842636 1.350046 8 N 7.009590 4.503283 5.883102 4.799249 2.183849 9 N 9.330414 12.811241 15.677433 9.461599 11.191188 10 C 3.789590 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384227 3.809180 12 C 3.546231 2.881772 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411027 2.823629 14 C 3.953792 4.153045 6.363433 2.801218 4.992786 15 C 1.744154 4.155523 7.802878 2.979313 4.287148 16 C 5.207238 1.352726 3.580033 3.719241 3.281144 17 C 6.196131 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245424 9.918444 4.311111 5.653471 19 C 6.516569 2.334526 2.339633 4.849758 4.315265 20 C 7.348910 4.101441 2.349760 4.126651 4.588564 21 C 5.786608 3.390830 5.781616 4.212132 1.339415 22 C 1.711089 5.990292 10.101598 5.032799 5.785777 23 C 7.458880 3.584344 1.339437 4.976827 4.850254 24 C 3.972556 7.617692 11.062500 5.106266 6.648229 25 C 6.974718 4.991029 6.162939 4.057802 2.083522 26 C 4.695921 8.697748 12.363216 6.455191 7.737923 27 C 4.961596 8.044984 10.990546 4.849324 6.798649 28 C 6.066683 9.968530 13.455872 7.379323 8.784132 29 C 6.276374 9.402475 12.201054 6.018506 7.966094 30 C 6.750103 10.289758 13.386480 7.195541 8.890153 31 C 8.173335 11.677430 14.638250 8.422943 10.142661 32 H 2.790240 2.397232 6.054448 3.295109 4.035031 33 H 3.243328 3.870586 7.397825 2.522837 2.072603 34 H 3.182744 2.295022 6.430909 3.338766 2.055169 35 H 4.383062 4.983765 6.920704 2.503429 5.177216 36 H 4.821975 3.978220 5.432547 3.082304 5.112512 37 H 3.909366 4.680385 7.044876 3.826660 5.900493 38 H 5.133783 4.527407 6.309835 0.971590 2.521692 39 H 6.389515 4.478477 4.487106 2.327576 3.897564 40 H 6.933899 2.574146 2.602536 5.817143 4.981774 41 H 8.296695 5.180788 2.588290 4.749391 5.414548 42 H 5.646915 2.978765 5.845165 4.862378 2.124133 43 H 2.443596 6.793190 11.058127 6.062242 6.581118 44 H 7.928755 5.984976 6.573579 4.656919 3.121043 45 H 4.426282 8.665331 12.604268 6.936582 7.929364 46 H 4.887386 7.431144 10.068697 3.949940 6.183512 47 H 6.765481 10.820599 14.446830 8.406794 9.665310 48 H 7.096325 9.881639 12.314760 6.193409 8.313492 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587455 10.892849 12.978283 0.000000 10 C 3.201721 2.956237 4.401328 10.330041 0.000000 11 C 2.478584 4.453260 5.824278 10.005278 1.553703 12 C 3.566755 2.419630 3.593833 10.407247 1.543436 13 C 4.633327 3.283995 4.146952 11.748492 1.526391 14 C 2.979863 5.376048 6.881339 10.007341 2.538722 15 C 1.294515 4.923083 6.452619 8.843351 2.525519 16 C 5.501961 4.074043 4.241488 12.865146 2.558286 17 C 5.432581 3.606516 4.522695 12.103225 2.540016 18 C 1.375468 6.055665 7.805576 6.845281 4.386278 19 C 6.824035 4.961766 4.702975 14.149091 3.846347 20 C 6.767485 4.573759 4.959375 13.448187 3.829147 21 C 6.072392 2.197268 1.320271 12.451563 3.520093 22 C 2.308807 6.449265 7.896607 7.754570 4.738725 23 C 7.343763 5.146068 5.023711 14.388268 4.310674 24 C 2.447192 6.821706 8.732728 5.378979 5.498699 25 C 6.500343 1.320424 1.351861 12.040452 4.057646 26 C 3.733089 7.961543 9.779861 4.820118 6.771607 27 C 2.817654 6.710101 8.804711 4.821593 5.576576 28 C 4.863261 8.853751 10.760753 3.501611 7.872560 29 C 4.198953 7.743123 9.879571 3.502703 6.867382 30 C 5.053795 8.759777 10.810603 2.586403 7.918515 31 C 6.446535 9.909911 11.985983 1.159346 9.237305 32 H 3.318469 4.919020 5.906094 10.903081 2.133281 33 H 3.002754 2.713708 4.197054 9.435360 2.149533 34 H 3.964432 3.294983 3.911356 11.009303 2.193960 35 H 2.723063 5.313461 7.082241 9.197592 2.807667 36 H 4.011514 5.450442 6.766843 10.951534 2.749297 37 H 3.221723 6.383483 7.831526 10.053598 3.485251 38 H 3.781990 2.024127 4.125274 9.690062 1.926926 39 H 5.189266 3.557000 4.898062 11.383588 2.705870 40 H 7.565888 5.763481 5.182572 15.000246 4.704874 41 H 7.498179 5.183104 5.600932 13.838206 4.699006 42 H 6.375139 3.221530 2.147716 13.011100 3.913938 43 H 3.347980 7.278395 8.620450 7.726034 5.746744 44 H 7.231649 2.096507 2.143625 12.286164 4.891620 45 H 4.093627 8.313328 9.966683 5.620306 7.049289 46 H 2.434547 6.011648 8.165327 5.639197 4.812357 47 H 5.827069 9.776222 11.615207 3.481902 8.842574 48 H 4.825738 7.930001 10.131606 3.483990 7.206151 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057470 0.000000 15 C 1.499933 2.872474 3.846685 2.481309 0.000000 16 C 3.167769 3.064627 1.389799 3.847735 4.481991 17 C 3.535402 3.650811 1.392152 3.571222 4.869755 18 C 3.659336 4.389905 5.858008 4.258091 2.213695 19 C 4.437494 4.369106 2.443041 4.858850 5.813937 20 C 4.709460 4.805666 2.431491 4.633046 6.124048 21 C 4.792727 2.523679 3.431070 5.994744 5.372743 22 C 3.902273 4.468628 6.135050 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161341 6.495273 24 C 4.917638 5.528276 6.988320 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490962 6.154756 26 C 6.146769 6.635940 8.274189 6.575656 4.716038 27 C 5.187957 5.823418 7.003791 5.292701 4.105375 28 C 7.332083 7.776334 9.373387 7.633557 5.959289 29 C 6.545842 7.093216 8.268647 6.555646 5.487093 30 C 7.507946 7.980724 9.375631 7.629161 6.285986 31 C 8.879505 9.308845 10.672510 8.926970 7.694593 32 H 1.090641 2.805694 2.628632 2.154151 2.109413 33 H 2.845977 1.088594 3.443567 4.164079 2.621310 34 H 2.715230 1.085616 2.893407 4.194196 3.008212 35 H 2.151777 4.155422 3.522546 1.086930 2.716080 36 H 2.163931 4.222452 2.682633 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727808 38 H 3.216873 2.425014 2.681652 3.752027 3.734429 39 H 3.712556 3.898037 2.124242 3.552335 4.882932 40 H 5.155588 5.039703 3.415712 5.652001 6.463825 41 H 5.584106 5.719305 3.413944 5.321581 6.972911 42 H 4.942923 2.859631 3.754545 6.230471 5.511269 43 H 4.934082 5.325258 7.128369 5.814113 3.485650 44 H 6.436582 4.442723 4.782299 7.211628 7.009790 45 H 6.334674 6.778916 8.536807 6.902026 4.844267 46 H 4.531229 5.256025 6.165886 4.509345 3.695564 47 H 8.270655 8.661534 10.351791 8.615385 6.853899 48 H 7.004953 7.550308 8.521464 6.865177 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742097 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406287 4.185154 6.825064 4.135114 4.807197 22 C 6.627507 7.217570 1.368473 7.980940 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711500 1.466544 9.225500 9.080079 25 C 4.523833 4.143242 7.337624 5.119458 4.774762 26 C 9.087283 9.062016 2.503305 10.448245 10.429215 27 C 8.077979 7.488734 2.473292 9.367044 8.854526 28 C 10.277133 10.048685 3.768772 11.628329 11.426178 29 C 9.392891 8.650037 3.749521 10.663360 10.002907 30 C 10.419165 9.869248 4.258906 11.731105 11.237898 31 C 11.761240 11.082800 5.685944 13.057175 12.439395 32 H 2.761582 3.824064 4.306196 3.977806 4.789456 33 H 4.117271 4.454048 3.617671 5.440105 5.704796 34 H 2.947996 4.202088 4.637303 4.235028 5.204269 35 H 4.566867 3.786201 4.039151 5.583873 4.947030 36 H 3.394646 2.931281 5.316834 4.169756 3.784818 37 H 4.568017 4.564956 4.303037 5.521097 5.514579 38 H 3.952275 2.851355 4.887850 4.999290 4.159767 39 H 3.342426 1.079659 6.515746 3.859715 2.143328 40 H 2.146653 3.858921 8.633350 1.078861 3.402396 41 H 3.828325 2.159555 8.836951 3.390855 1.079583 42 H 3.345635 4.694957 7.053583 4.010613 5.209765 43 H 7.539531 8.249240 2.209788 8.884449 9.510190 44 H 5.392091 4.657558 8.076700 5.859176 5.171176 45 H 9.207930 9.452224 2.733506 10.575146 10.796888 46 H 7.318920 6.535592 2.657480 8.560194 7.886814 47 H 11.204517 11.073744 4.641905 12.566118 12.451269 48 H 9.732026 8.733656 4.614226 10.944484 10.048932 21 22 23 24 25 21 C 0.000000 22 C 6.787790 0.000000 23 C 4.762295 8.797957 0.000000 24 C 7.878583 2.532867 9.734271 0.000000 25 C 2.085930 7.652775 5.207256 8.105099 0.000000 26 C 8.906082 3.021467 11.032092 1.398743 9.206088 27 C 8.104359 3.763967 9.682215 1.398494 7.991876 28 C 9.983160 4.400944 12.126402 2.417226 10.079480 29 C 9.272592 4.943520 10.907271 2.417658 8.979563 30 C 10.153713 5.204283 12.074602 2.792577 9.980224 31 C 11.406187 6.607973 13.338691 4.219634 11.089590 32 H 4.768565 4.223063 4.824140 5.677383 5.909251 33 H 3.240422 3.776888 6.089425 4.642018 3.879257 34 H 2.643292 4.396717 5.189316 5.919745 4.126105 35 H 6.313282 4.840976 5.711866 4.818387 6.491317 36 H 5.974592 5.788528 4.304074 6.340358 6.423949 37 H 6.864762 4.694046 5.912774 5.331806 7.509856 38 H 3.744696 5.587407 5.047731 5.585454 3.223564 39 H 4.672175 7.181952 3.363874 7.314760 4.223448 40 H 4.584969 8.497383 2.156069 9.953545 5.815336 41 H 5.639997 9.352902 2.136454 9.738867 5.285545 42 H 1.077141 6.814455 4.892880 8.220892 3.142381 43 H 7.503675 1.076251 9.764929 2.938962 8.436308 44 H 3.126614 8.501058 5.733570 8.715811 1.076988 45 H 9.008668 2.724180 11.278833 2.156086 9.527919 46 H 7.515203 4.023430 8.777857 2.138731 7.299180 47 H 10.822156 5.060446 13.114498 3.397066 10.976577 48 H 9.635617 5.881500 11.055407 3.397676 9.127161 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799901 6.114937 8.060053 7.489070 8.365823 33 H 5.695728 4.976471 6.799541 6.207593 7.024776 34 H 6.917466 6.425246 8.151057 7.736705 8.517262 35 H 6.166102 4.570990 7.090867 5.751045 6.917365 36 H 7.647258 6.265183 8.686716 7.492945 8.623367 37 H 6.512459 5.468177 7.586716 6.707492 7.675702 38 H 6.887040 5.273171 7.747542 6.349453 7.517185 39 H 8.693799 6.913997 9.572501 7.983085 9.260639 40 H 11.119438 10.200980 12.348089 11.524661 12.538536 41 H 11.113131 9.380805 12.035424 10.449405 11.737678 42 H 9.183011 8.602492 10.339698 9.826347 10.637065 43 H 2.913327 4.307048 4.246301 5.305726 5.284608 44 H 9.819669 8.462124 10.591203 9.341037 10.375147 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341731 3.322682 0.000000 34 H 9.886204 2.565254 1.773228 0.000000 35 H 8.152850 3.051508 4.234169 4.681992 0.000000 36 H 9.892025 2.505135 4.715657 4.516772 1.771068 37 H 8.973437 2.479930 4.891426 4.823019 1.768440 38 H 8.687979 4.021713 2.538023 3.479885 3.448039 39 H 10.405951 4.269857 4.487346 4.652022 3.446311 40 H 13.891120 4.515133 6.118416 4.702039 6.468370 41 H 12.874669 5.757680 6.553064 6.206235 5.492542 42 H 11.935953 4.685960 3.633575 2.541753 6.704937 43 H 6.618129 5.157119 4.593351 5.157140 5.899033 44 H 11.396485 6.843622 4.765998 5.174037 7.100774 45 H 4.570972 6.836605 5.865873 6.895607 6.650209 46 H 4.586522 5.539877 4.524827 5.958677 3.686568 47 H 2.666467 8.938909 7.668198 8.969845 8.116807 48 H 2.667199 8.010820 6.718737 8.293263 5.949873 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929490 4.789101 0.000000 39 H 3.046416 4.599159 2.390660 0.000000 40 H 4.994805 6.192374 5.970177 4.938495 0.000000 41 H 4.430768 6.196509 4.715918 2.495082 4.285203 42 H 6.209633 6.989634 4.556361 5.338320 4.225017 43 H 6.830799 5.667516 6.562433 8.233631 9.334854 44 H 7.100693 8.264437 3.741258 4.581385 6.583576 45 H 7.981674 6.759154 7.385365 9.195622 11.159111 46 H 5.409181 4.819046 4.404645 5.906499 9.444253 47 H 9.681136 8.514728 8.760344 10.623424 13.249256 48 H 7.714061 7.088339 6.465662 7.962719 11.861748 41 42 43 44 45 41 H 0.000000 42 H 6.128589 0.000000 43 H 10.391719 7.461012 0.000000 44 H 5.482560 4.154860 9.288148 0.000000 45 H 11.553780 9.165631 2.252291 10.219010 0.000000 46 H 8.366573 8.073546 4.772862 7.741971 4.281010 47 H 13.082165 11.133704 4.696175 11.496064 2.449883 48 H 10.389562 10.275589 6.323405 9.379061 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954233415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555992755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000663 -0.000003332 -0.000001885 2 9 0.000000353 -0.000003677 -0.000001113 3 9 0.000000507 -0.000000254 -0.000000758 4 8 -0.000000152 0.000001122 0.000000815 5 7 -0.000000513 -0.000001716 0.000002880 6 7 0.000000276 0.000000358 -0.000001514 7 7 -0.000001015 -0.000000473 0.000003947 8 7 -0.000001280 -0.000002547 0.000005273 9 7 -0.000000147 0.000005392 0.000000830 10 6 0.000000381 0.000000006 -0.000000445 11 6 0.000000426 -0.000000650 -0.000001907 12 6 -0.000000343 -0.000001704 0.000001340 13 6 -0.000000059 -0.000000389 0.000000000 14 6 0.000000816 0.000000919 -0.000003466 15 6 0.000000468 -0.000001181 -0.000001905 16 6 -0.000000019 -0.000002140 -0.000000729 17 6 -0.000000153 0.000001319 -0.000000181 18 6 0.000000222 -0.000000697 -0.000001312 19 6 0.000000777 -0.000001953 -0.000000757 20 6 0.000000059 0.000001395 -0.000000193 21 6 -0.000001110 -0.000003054 0.000003931 22 6 0.000000512 -0.000002513 -0.000001668 23 6 -0.000000300 -0.000000364 -0.000001045 24 6 0.000000281 0.000000727 -0.000000699 25 6 -0.000001132 -0.000000610 0.000005378 26 6 0.000000166 -0.000000001 -0.000000709 27 6 0.000000102 0.000002628 -0.000000586 28 6 0.000000223 0.000001249 -0.000000346 29 6 -0.000000248 0.000003819 -0.000000015 30 6 -0.000000004 0.000003102 0.000000040 31 6 -0.000000738 0.000004477 0.000000635 32 1 0.000000635 -0.000001927 -0.000002621 33 1 -0.000000412 -0.000001692 0.000001820 34 1 -0.000000042 -0.000003458 0.000000683 35 1 0.000000649 0.000002296 -0.000002739 36 1 0.000000875 0.000001378 -0.000003394 37 1 0.000001117 0.000000756 -0.000004667 38 1 -0.000000618 0.000001446 0.000001971 39 1 -0.000000154 0.000002665 0.000000361 40 1 0.000000340 -0.000003339 -0.000001386 41 1 -0.000000047 0.000002690 -0.000000064 42 1 -0.000000521 -0.000004588 0.000003018 43 1 0.000000518 -0.000003491 -0.000001605 44 1 -0.000001528 0.000000323 0.000006352 45 1 0.000000346 -0.000001430 -0.000001267 46 1 0.000000029 0.000003109 -0.000000326 47 1 0.000000059 0.000000709 -0.000000421 48 1 -0.000000267 0.000005294 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006352 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000084 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= 1.86D-11 DEPred=-3.22D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.39740737D-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: 0.50288 0.49712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 -0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 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0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13776 -0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D88 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D89 -3.05216 -0.00000 -0.00004 0.00000 -0.00003 -3.05219 D90 0.08933 -0.00000 -0.00004 0.00000 -0.00003 0.08930 D91 0.09317 -0.00000 -0.00004 0.00000 -0.00004 0.09314 D92 -3.04852 -0.00000 -0.00004 0.00000 -0.00004 -3.04856 D93 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 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=-2.522994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575600 2.602849 2 9 0 -3.555522 -0.939192 1.736266 3 9 0 -6.925957 -0.954091 -1.501477 4 8 0 -0.782203 0.310130 -1.217511 5 7 0 -2.177661 1.986196 0.806228 6 7 0 1.561673 -1.046290 0.238713 7 7 0 -1.968572 2.726223 -0.303396 8 7 0 -3.789727 3.459424 0.799817 9 7 0 8.652804 0.785402 -1.743774 10 6 0 -1.501965 -0.187023 -0.117408 11 6 0 -0.865045 -1.549576 0.272175 12 6 0 -1.371994 0.812382 1.051563 13 6 0 -2.968244 -0.396568 -0.486172 14 6 0 -0.773326 -2.476920 -0.936290 15 6 0 0.490030 -1.368823 0.889345 16 6 0 -3.929121 -0.765145 0.447857 17 6 0 -3.408109 -0.224617 -1.795767 18 6 0 2.653996 -0.937604 1.067527 19 6 0 -5.261121 -0.958810 0.142354 20 6 0 -4.735913 -0.409053 -2.155706 21 6 0 -3.272564 2.426768 1.439567 22 6 0 2.394062 -1.187726 2.387600 23 6 0 -5.639507 -0.773208 -1.175258 24 6 0 3.949909 -0.572971 0.485803 25 6 0 -2.960301 3.596859 -0.258810 26 6 0 5.119911 -0.547993 1.251932 27 6 0 4.023264 -0.240647 -0.870651 28 6 0 6.329639 -0.198293 0.684501 29 6 0 5.228530 0.109770 -1.449156 30 6 0 6.390543 0.133374 -0.673019 31 6 0 7.638635 0.493293 -1.263964 32 1 0 -1.521601 -1.989184 1.023957 33 1 0 -0.327887 1.109794 1.131713 34 1 0 -1.694869 0.379526 1.993343 35 1 0 -0.095318 -2.053754 -1.672940 36 1 0 -1.753106 -2.610052 -1.391957 37 1 0 -0.396281 -3.451829 -0.632656 38 1 0 -1.016349 1.248810 -1.307198 39 1 0 -2.679268 0.054701 -2.541714 40 1 0 -5.972493 -1.239936 0.903182 41 1 0 -5.070489 -0.274798 -3.173318 42 1 0 -3.641622 1.975397 2.345268 43 1 0 3.068413 -1.165629 3.226097 44 1 0 -3.080709 4.355176 -1.014032 45 1 0 5.090461 -0.809686 2.300139 46 1 0 3.118774 -0.260780 -1.459941 47 1 0 7.229065 -0.182790 1.282643 48 1 0 5.277262 0.366178 -2.497541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524679 4.239918 6.278901 0.000000 5 N 4.943236 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074771 4.847748 7 N 5.856303 4.484852 6.289338 2.842637 1.350046 8 N 7.009576 4.503288 5.883112 4.799256 2.183849 9 N 9.330413 12.811250 15.677446 9.461617 11.191219 10 C 3.789586 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546222 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153044 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281145 17 C 6.196128 3.606606 3.604718 2.741481 3.629335 18 C 2.534165 6.245424 9.918444 4.311114 5.653476 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786594 3.390837 5.781628 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032798 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617694 11.062504 5.106274 6.648242 25 C 6.974708 4.991029 6.162937 4.057807 2.083522 26 C 4.695920 8.697743 12.363215 6.455189 7.737914 27 C 4.961597 8.044997 10.990559 4.849348 6.798693 28 C 6.066681 9.968528 13.455874 7.379325 8.784132 29 C 6.276375 9.402489 12.201069 6.018530 7.966140 30 C 6.750103 10.289765 13.386489 7.195554 8.890177 31 C 8.173335 11.677438 14.638261 8.422958 10.142689 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243318 3.870588 7.397826 2.522839 2.072603 34 H 3.182732 2.295024 6.430908 3.338766 2.055168 35 H 4.383061 4.983768 6.920714 2.503433 5.177221 36 H 4.821980 3.978223 5.432548 3.082296 5.112510 37 H 3.909375 4.680378 7.044871 3.826660 5.900493 38 H 5.133780 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897563 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646897 2.978779 5.845186 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581114 44 H 7.928746 5.984975 6.573573 4.656923 3.121043 45 H 4.426279 8.665318 12.604263 6.936572 7.929334 46 H 4.887389 7.431165 10.068715 3.949979 6.183579 47 H 6.765479 10.820593 14.446829 8.406792 9.665297 48 H 7.096327 9.881659 12.314780 6.193443 8.313557 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892893 12.978321 0.000000 10 C 3.201725 2.956234 4.401332 10.330054 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566762 2.419630 3.593833 10.407267 1.543436 13 C 4.633330 3.283988 4.146959 11.748505 1.526391 14 C 2.979858 5.376045 6.881345 10.007333 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074038 4.241495 12.865157 2.558287 17 C 5.432585 3.606507 4.522703 12.103241 2.540017 18 C 1.375469 6.055675 7.805580 6.845280 4.386280 19 C 6.824035 4.961759 4.702983 14.149102 3.846347 20 C 6.767488 4.573750 4.959385 13.448202 3.829148 21 C 6.072399 2.197268 1.320271 12.451592 3.520098 22 C 2.308807 6.449266 7.896600 7.754569 4.738723 23 C 7.343765 5.146059 5.023722 14.388281 4.310675 24 C 2.447193 6.821725 8.732741 5.378979 5.498705 25 C 6.500354 1.320424 1.351861 12.040499 4.057647 26 C 3.733091 7.961540 9.779848 4.820117 6.771605 27 C 2.817655 6.710156 8.804761 4.821593 5.576595 28 C 4.863263 8.853759 10.760750 3.501610 7.872561 29 C 4.198954 7.743182 9.879626 3.502704 6.867401 30 C 5.053796 8.759811 10.810631 2.586403 7.918526 31 C 6.446536 9.909950 11.986016 1.159346 9.237316 32 H 3.318469 4.919016 5.906095 10.903081 2.133281 33 H 3.002762 2.713711 4.197052 9.435384 2.149534 34 H 3.964435 3.294982 3.911355 11.009319 2.193959 35 H 2.723053 5.313465 7.082253 9.197579 2.807672 36 H 4.011508 5.450433 6.766848 10.951523 2.749294 37 H 3.221721 6.383482 7.831530 10.053589 3.485251 38 H 3.781999 2.024129 4.125282 9.690091 1.926924 39 H 5.189272 3.556991 4.898069 11.383606 2.705870 40 H 7.565889 5.763475 5.182580 15.000256 4.704875 41 H 7.498182 5.183094 5.600943 13.838222 4.699006 42 H 6.375142 3.221530 2.147717 13.011120 3.913944 43 H 3.347980 7.278396 8.620442 7.726032 5.746743 44 H 7.231660 2.096506 2.143625 12.286217 4.891619 45 H 4.093630 8.313303 9.966644 5.620305 7.049279 46 H 2.434546 6.011729 8.165403 5.639197 4.812387 47 H 5.827071 9.776217 11.615189 3.481900 8.842570 48 H 4.825738 7.930082 10.131684 3.483991 7.206177 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792730 2.523679 3.431079 5.994750 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495273 24 C 4.917639 5.528285 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146770 6.635932 8.274188 6.575661 4.716039 27 C 5.187958 5.823452 7.003808 5.292684 4.105375 28 C 7.332084 7.776333 9.373389 7.633559 5.959290 29 C 6.545843 7.093248 8.268665 6.555629 5.487094 30 C 7.507947 7.980741 9.375641 7.629153 6.285987 31 C 8.879505 9.308863 10.672521 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754558 6.230478 5.511267 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778892 8.536798 6.902039 4.844269 46 H 4.531229 5.256076 6.165911 4.509316 3.695565 47 H 8.270657 8.661523 10.351788 8.615391 6.853900 48 H 7.004953 7.550354 8.521488 6.865153 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185164 6.825066 4.135125 4.807208 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080085 25 C 4.523833 4.143241 7.337632 5.119456 4.774761 26 C 9.087280 9.062017 2.503305 10.448242 10.429216 27 C 8.077993 7.488751 2.473293 9.367057 8.854541 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392906 8.650056 3.749522 10.663374 10.002925 30 C 10.419173 9.869260 4.258906 11.731112 11.237910 31 C 11.761249 11.082814 5.685943 13.057184 12.439408 32 H 2.761579 3.824062 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617677 5.440106 5.704797 34 H 2.947995 4.202086 4.637304 4.235028 5.204268 35 H 4.566874 3.786213 4.039143 5.583880 4.947042 36 H 3.394648 2.931278 5.316831 4.169758 3.784817 37 H 4.568012 4.564956 4.303038 5.521091 5.514577 38 H 3.952274 2.851351 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345653 4.694971 7.053580 4.010633 5.209783 43 H 7.539528 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657554 8.076710 5.859171 5.171170 45 H 9.207920 9.452219 2.733507 10.575137 10.796883 46 H 7.318941 6.535617 2.657481 8.560213 7.886836 47 H 11.204513 11.073745 4.641905 12.566114 12.451270 48 H 9.732047 8.733681 4.614226 10.944504 10.048955 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878592 2.532867 9.734276 0.000000 25 C 2.085930 7.652773 5.207255 8.105117 0.000000 26 C 8.906068 3.021465 11.032092 1.398743 9.206082 27 C 8.104401 3.763968 9.682229 1.398495 7.991932 28 C 9.983155 4.400942 12.126405 2.417226 10.079484 29 C 9.272637 4.943521 10.907286 2.417659 8.979624 30 C 10.153734 5.204282 12.074612 2.792577 9.980259 31 C 11.406213 6.607972 13.338702 4.219634 11.089631 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642029 3.879258 34 H 2.643291 4.396712 5.189316 5.919751 4.126104 35 H 6.313293 4.840970 5.711876 4.818376 6.491326 36 H 5.974598 5.788528 4.304076 6.340352 6.423946 37 H 6.864766 4.694052 5.912770 5.331805 7.509857 38 H 3.744704 5.587409 5.047728 5.585468 3.223569 39 H 4.672183 7.181952 3.363874 7.314767 4.223447 40 H 4.584980 8.497380 2.156068 9.953548 5.815335 41 H 5.640008 9.352902 2.136455 9.738873 5.285544 42 H 1.077141 6.814442 4.892901 8.220896 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501058 5.733565 8.715832 1.076988 45 H 9.008630 2.724176 11.278827 2.156086 9.527887 46 H 7.515269 4.023433 8.777877 2.138731 7.299264 47 H 10.822136 5.060443 13.114497 3.397066 10.976566 48 H 9.635682 5.881501 11.055428 3.397676 9.127248 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695719 4.976512 6.799540 6.207632 7.024796 34 H 6.917456 6.425272 8.151053 7.736732 8.517275 35 H 6.166101 4.570967 7.090863 5.751023 6.917353 36 H 7.647261 6.265165 8.686716 7.492926 8.623357 37 H 6.512473 5.468154 7.586725 6.707470 7.675695 38 H 6.887040 5.273211 7.747549 6.349494 7.517209 39 H 8.693801 6.914016 9.572507 7.983106 9.260653 40 H 11.119435 10.200991 12.348089 11.524674 12.538543 41 H 11.113133 9.380820 12.035429 10.449422 11.737690 42 H 9.182991 8.602526 10.339686 9.826383 10.637078 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819665 8.462186 10.591211 9.341105 10.375188 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341752 3.322684 0.000000 34 H 9.886218 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505137 4.715656 4.516771 1.771068 37 H 8.973429 2.479928 4.891429 4.823016 1.768440 38 H 8.688005 4.021712 2.538029 3.479886 3.448042 39 H 10.405967 4.269857 4.487346 4.652020 3.446325 40 H 13.891128 4.515131 6.118418 4.702040 6.468376 41 H 12.874682 5.757678 6.553065 6.206234 5.492554 42 H 11.935970 4.685964 3.633568 2.541751 6.704947 43 H 6.618128 5.157120 4.593348 5.157135 5.899027 44 H 11.396533 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865844 6.895582 6.650215 46 H 4.586521 5.539875 4.524889 5.958719 3.686531 47 H 2.666466 8.938911 7.668186 8.969833 8.116807 48 H 2.667199 8.010819 6.718790 8.293300 5.949845 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046412 4.599161 2.390654 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209644 6.989638 4.556368 5.338332 4.225037 43 H 6.830800 5.667521 6.562435 8.233632 9.334851 44 H 7.100687 8.264438 3.741262 4.581381 6.583572 45 H 7.981685 6.759182 7.385351 9.195619 11.159102 46 H 5.409151 4.819005 4.404706 5.906527 9.444271 47 H 9.681141 8.514746 8.760343 10.623426 13.249253 48 H 7.714035 7.088305 6.465717 7.962747 11.861767 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391719 7.460996 0.000000 44 H 5.482554 4.154861 9.288147 0.000000 45 H 11.553776 9.165588 2.252282 10.218980 0.000000 46 H 8.366594 8.073603 4.772866 7.742059 4.281010 47 H 13.082167 11.133677 4.696171 11.496056 2.449882 48 H 10.389585 10.275644 6.323407 9.379157 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947082082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548841542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3570 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000594 -0.000003416 -0.000002016 2 9 0.000000380 -0.000003680 -0.000000968 3 9 0.000000275 -0.000000284 -0.000000888 4 8 -0.000000163 0.000001374 0.000000610 5 7 -0.000000483 -0.000002063 0.000003009 6 7 0.000000466 0.000000245 -0.000001319 7 7 -0.000000977 -0.000000230 0.000004026 8 7 -0.000001053 -0.000002380 0.000004920 9 7 -0.000000290 0.000005474 0.000000834 10 6 0.000000041 -0.000000360 -0.000000053 11 6 0.000000481 -0.000000660 -0.000002002 12 6 -0.000000277 -0.000001921 0.000001306 13 6 0.000000138 -0.000000330 -0.000000255 14 6 0.000000782 0.000001028 -0.000003303 15 6 0.000000491 -0.000001088 -0.000001853 16 6 0.000000135 -0.000002006 -0.000000780 17 6 -0.000000080 0.000001331 -0.000000091 18 6 0.000000302 -0.000000601 -0.000001307 19 6 0.000000297 -0.000002003 -0.000001043 20 6 -0.000000046 0.000001362 -0.000000188 21 6 -0.000000941 -0.000003004 0.000003640 22 6 0.000000544 -0.000002490 -0.000001757 23 6 0.000000219 -0.000000304 -0.000000684 24 6 0.000000120 0.000000661 -0.000000795 25 6 -0.000001540 -0.000000616 0.000005520 26 6 0.000000186 0.000000000 -0.000000896 27 6 -0.000000007 0.000002611 -0.000000308 28 6 0.000000095 0.000001224 -0.000000454 29 6 -0.000000122 0.000003859 0.000000093 30 6 -0.000000006 0.000003164 0.000000081 31 6 -0.000000477 0.000004349 0.000000608 32 1 0.000000679 -0.000001968 -0.000002574 33 1 -0.000000353 -0.000001702 0.000001722 34 1 -0.000000092 -0.000003407 0.000000767 35 1 0.000000618 0.000002317 -0.000002741 36 1 0.000000803 0.000001344 -0.000003443 37 1 0.000001135 0.000000746 -0.000004678 38 1 -0.000000544 0.000001523 0.000001941 39 1 -0.000000146 0.000002638 0.000000323 40 1 0.000000440 -0.000003327 -0.000001351 41 1 -0.000000062 0.000002692 -0.000000027 42 1 -0.000000637 -0.000004610 0.000003146 43 1 0.000000487 -0.000003468 -0.000001627 44 1 -0.000001548 0.000000293 0.000006415 45 1 0.000000347 -0.000001490 -0.000001207 46 1 0.000000007 0.000003146 -0.000000348 47 1 0.000000058 0.000000677 -0.000000434 48 1 -0.000000276 0.000005352 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006415 RMS 0.000001939 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 0.000000043 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=-2.52D-11 R=-4.87D-01 Trust test=-4.87D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.00364133D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 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-0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.798596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575626 2.602855 2 9 0 -3.555521 -0.939166 1.736277 3 9 0 -6.925960 -0.954080 -1.501463 4 8 0 -0.782199 0.310105 -1.217519 5 7 0 -2.177640 1.986198 0.806205 6 7 0 1.561668 -1.046297 0.238721 7 7 0 -1.968543 2.726216 -0.303424 8 7 0 -3.789698 3.459433 0.799776 9 7 0 8.652777 0.785465 -1.743770 10 6 0 -1.501962 -0.187035 -0.117409 11 6 0 -0.865049 -1.549588 0.272185 12 6 0 -1.371981 0.812380 1.051552 13 6 0 -2.968243 -0.396574 -0.486169 14 6 0 -0.773337 -2.476943 -0.936271 15 6 0 0.490027 -1.368837 0.889353 16 6 0 -3.929121 -0.765132 0.447865 17 6 0 -3.408107 -0.224636 -1.795766 18 6 0 2.653992 -0.937616 1.067533 19 6 0 -5.261124 -0.958791 0.142367 20 6 0 -4.735913 -0.409067 -2.155701 21 6 0 -3.272544 2.426780 1.439536 22 6 0 2.394062 -1.187749 2.387605 23 6 0 -5.639509 -0.773202 -1.175248 24 6 0 3.949901 -0.572972 0.485809 25 6 0 -2.960268 3.596855 -0.258849 26 6 0 5.119916 -0.548056 1.251919 27 6 0 4.023238 -0.240573 -0.870627 28 6 0 6.329640 -0.198340 0.684489 29 6 0 5.228500 0.109861 -1.449133 30 6 0 6.390526 0.133405 -0.673013 31 6 0 7.638614 0.493340 -1.263959 32 1 0 -1.521607 -1.989186 1.023972 33 1 0 -0.327872 1.109785 1.131695 34 1 0 -1.694858 0.379537 1.993337 35 1 0 -0.095331 -2.053785 -1.672928 36 1 0 -1.753119 -2.610078 -1.391934 37 1 0 -0.396292 -3.451850 -0.632631 38 1 0 -1.016337 1.248785 -1.307211 39 1 0 -2.679266 0.054667 -2.541717 40 1 0 -5.972496 -1.239903 0.903200 41 1 0 -5.070490 -0.274821 -3.173314 42 1 0 -3.641608 1.975418 2.345239 43 1 0 3.068414 -1.165651 3.226102 44 1 0 -3.080670 4.355168 -1.014077 45 1 0 5.090480 -0.809813 2.300111 46 1 0 3.118739 -0.260660 -1.459904 47 1 0 7.229076 -0.182886 1.282616 48 1 0 5.277218 0.366329 -2.497503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429471 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524689 4.239917 6.278900 0.000000 5 N 4.943255 3.364720 6.042939 2.975232 0.000000 6 N 2.557740 5.332896 8.664674 3.074764 4.847730 7 N 5.856321 4.484852 6.289345 2.842635 1.350046 8 N 7.009596 4.503282 5.883106 4.799250 2.183849 9 N 9.330413 12.811230 15.677429 9.461590 11.191160 10 C 3.789595 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123271 6.343114 2.384227 3.809180 12 C 3.546239 2.881771 6.362778 2.397667 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823630 14 C 3.953788 4.153049 6.363437 2.801216 4.992787 15 C 1.744154 4.155521 7.802877 2.979315 4.287146 16 C 5.207239 1.352726 3.580032 3.719241 3.281144 17 C 6.196133 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245420 9.918442 4.311111 5.653463 19 C 6.516569 2.334526 2.339633 4.849758 4.315265 20 C 7.348910 4.101441 2.349760 4.126651 4.588566 21 C 5.786614 3.390829 5.781621 4.212134 1.339416 22 C 1.711089 5.990289 10.101597 5.032804 5.785777 23 C 7.458880 3.584344 1.339437 4.976826 4.850256 24 C 3.972556 7.617686 11.062498 5.106263 6.648215 25 C 6.974726 4.991026 6.162939 4.057803 2.083522 26 C 4.695921 8.697746 12.363216 6.455194 7.737921 27 C 4.961595 8.044972 10.990541 4.849310 6.798615 28 C 6.066683 9.968525 13.455871 7.379323 8.784124 29 C 6.276373 9.402463 12.201049 6.018491 7.966059 30 C 6.750102 10.289750 13.386477 7.195533 8.890129 31 C 8.173335 11.677420 14.638246 8.422934 10.142635 32 H 2.790240 2.397234 6.054445 3.295109 4.035032 33 H 3.243338 3.870586 7.397826 2.522837 2.072603 34 H 3.182749 2.295022 6.430909 3.338766 2.055169 35 H 4.383058 4.983770 6.920712 2.503429 5.177216 36 H 4.821973 3.978228 5.432551 3.082300 5.112512 37 H 3.909360 4.680388 7.044877 3.826659 5.900493 38 H 5.133792 4.527406 6.309833 0.971590 2.521692 39 H 6.389518 4.478477 4.487105 2.327576 3.897566 40 H 6.933898 2.574146 2.602536 5.817143 4.981773 41 H 8.296695 5.180788 2.588290 4.749391 5.414551 42 H 5.646919 2.978766 5.845173 4.862379 2.124133 43 H 2.443597 6.793187 11.058126 6.062247 6.581119 44 H 7.928764 5.984973 6.573577 4.656919 3.121043 45 H 4.426282 8.665332 12.604270 6.936591 7.929376 46 H 4.887385 7.431129 10.068691 3.949916 6.183465 47 H 6.765481 10.820597 14.446830 8.406798 9.665309 48 H 7.096324 9.881624 12.314753 6.193388 8.313445 6 7 8 9 10 6 N 0.000000 7 N 5.195013 0.000000 8 N 7.018085 2.251947 0.000000 9 N 7.587454 10.892821 12.978248 0.000000 10 C 3.201717 2.956236 4.401329 10.330031 0.000000 11 C 2.478584 4.453259 5.824278 10.005277 1.553703 12 C 3.566746 2.419630 3.593833 10.407225 1.543436 13 C 4.633324 3.283993 4.146955 11.748484 1.526391 14 C 2.979866 5.376046 6.881342 10.007347 2.538722 15 C 1.294515 4.923082 6.452617 8.843350 2.525519 16 C 5.501959 4.074040 4.241489 12.865138 2.558286 17 C 5.432580 3.606516 4.522700 12.103220 2.540016 18 C 1.375468 6.055660 7.805568 6.845280 4.386276 19 C 6.824033 4.961763 4.702977 14.149084 3.846347 20 C 6.767484 4.573758 4.959381 13.448183 3.829147 21 C 6.072382 2.197268 1.320271 12.451531 3.520095 22 C 2.308807 6.449269 7.896606 7.754569 4.738726 23 C 7.343762 5.146066 5.023716 14.388263 4.310674 24 C 2.447192 6.821694 8.732713 5.378979 5.498694 25 C 6.500335 1.320424 1.351860 12.040421 4.057646 26 C 3.733088 7.961545 9.779858 4.820118 6.771607 27 C 2.817654 6.710067 8.804674 4.821593 5.576562 28 C 4.863260 8.853747 10.760744 3.501611 7.872557 29 C 4.198953 7.743086 9.879530 3.502703 6.867368 30 C 5.053794 8.759755 10.810576 2.586403 7.918507 31 C 6.446534 9.909885 11.985951 1.159346 9.237295 32 H 3.318470 4.919019 5.906095 10.903081 2.133281 33 H 3.002741 2.713709 4.197054 9.435335 2.149533 34 H 3.964422 3.294983 3.911356 11.009282 2.193960 35 H 2.723064 5.313461 7.082245 9.197595 2.807669 36 H 4.011515 5.450439 6.766847 10.951537 2.749296 37 H 3.221730 6.383482 7.831528 10.053612 3.485251 38 H 3.781986 2.024126 4.125275 9.690047 1.926925 39 H 5.189266 3.557001 4.898068 11.383584 2.705870 40 H 7.565887 5.763477 5.182573 15.000239 4.704875 41 H 7.498178 5.183104 5.600940 13.838203 4.699006 42 H 6.375128 3.221530 2.147717 13.011068 3.913940 43 H 3.347980 7.278400 8.620450 7.726033 5.746746 44 H 7.231641 2.096506 2.143624 12.286131 4.891619 45 H 4.093625 8.313345 9.966696 5.620306 7.049294 46 H 2.434548 6.011598 8.165277 5.639197 4.812337 47 H 5.827068 9.776226 11.615206 3.481901 8.842574 48 H 4.825738 7.929950 10.131551 3.483990 7.206132 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064627 1.389799 3.847740 4.481990 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389898 5.858006 4.258092 2.213695 19 C 4.437495 4.369106 2.443041 4.858855 5.813937 20 C 4.709459 4.805667 2.431492 4.633048 6.124048 21 C 4.792728 2.523679 3.431073 5.994747 5.372741 22 C 3.902273 4.468628 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917638 5.528264 6.988317 5.287381 3.573091 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146768 6.635937 8.274189 6.575653 4.716037 27 C 5.187957 5.823391 7.003781 5.292712 4.105374 28 C 7.332081 7.776327 9.373386 7.633556 5.959288 29 C 6.545842 7.093187 8.268637 6.555656 5.487093 30 C 7.507945 7.980705 9.375625 7.629165 6.285985 31 C 8.879503 9.308824 10.672502 8.926975 7.694592 32 H 1.090641 2.805695 2.628630 2.154151 2.109414 33 H 2.845976 1.088594 3.443567 4.164077 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155421 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712555 3.898039 2.124242 3.552333 4.882932 40 H 5.155589 5.039703 3.415712 5.652006 6.463824 41 H 5.584105 5.719306 3.413944 5.321581 6.972911 42 H 4.942924 2.859631 3.754549 6.230474 5.511266 43 H 4.934082 5.325259 7.128370 5.814111 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009790 45 H 6.334673 6.778925 8.536810 6.902017 4.844266 46 H 4.531229 5.255986 6.165871 4.509363 3.695564 47 H 8.270654 8.661532 10.351791 8.615381 6.853899 48 H 7.004953 7.550272 8.521450 6.865192 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614462 6.742097 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406289 4.185160 6.825055 4.135117 4.807203 22 C 6.627506 7.217572 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881456 7.711498 1.466544 9.225497 9.080078 25 C 4.523832 4.143244 7.337618 5.119456 4.774764 26 C 9.087282 9.062017 2.503305 10.448243 10.429217 27 C 8.077970 7.488727 2.473292 9.367036 8.854521 28 C 10.277130 10.048685 3.768772 11.628327 11.426178 29 C 9.392881 8.650030 3.749521 10.663352 10.002902 30 C 10.419158 9.869244 4.258906 11.731099 11.237895 31 C 11.761232 11.082795 5.685943 13.057169 12.439391 32 H 2.761581 3.824061 4.306196 3.977804 4.789453 33 H 4.117272 4.454049 3.617662 5.440105 5.704797 34 H 2.947996 4.202088 4.637294 4.235028 5.204270 35 H 4.566873 3.786207 4.039150 5.583880 4.947036 36 H 3.394653 2.931279 5.316835 4.169763 3.784818 37 H 4.568020 4.564956 4.303041 5.521100 5.514579 38 H 3.952273 2.851354 4.887850 4.999288 4.159766 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079583 42 H 3.345640 4.694964 7.053572 4.010619 5.209773 43 H 7.539529 8.249241 2.209788 8.884447 9.510191 44 H 5.392088 4.657559 8.076696 5.859173 5.171177 45 H 9.207932 9.452228 2.733506 10.575148 10.796891 46 H 7.318907 6.535581 2.657480 8.560184 7.886806 47 H 11.204516 11.073746 4.641905 12.566117 12.451271 48 H 9.732013 8.733645 4.614225 10.944474 10.048924 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762300 8.797956 0.000000 24 C 7.878567 2.532867 9.734269 0.000000 25 C 2.085930 7.652778 5.207257 8.105086 0.000000 26 C 8.906078 3.021468 11.032092 1.398742 9.206089 27 C 8.104324 3.763965 9.682209 1.398494 7.991839 28 C 9.983150 4.400944 12.126402 2.417225 10.079474 29 C 9.272554 4.943519 10.907265 2.417658 8.979522 30 C 10.153687 5.204282 12.074598 2.792577 9.980199 31 C 11.406158 6.607972 13.338686 4.219633 11.089560 32 H 4.768567 4.223063 4.824138 5.677384 5.909250 33 H 3.240422 3.776889 6.089426 4.642002 3.879258 34 H 2.643292 4.396714 5.189317 5.919732 4.126105 35 H 6.313285 4.840973 5.711873 4.818387 6.491319 36 H 5.974597 5.788526 4.304079 6.340359 6.423948 37 H 6.864764 4.694044 5.912775 5.331814 7.509856 38 H 3.744697 5.587413 5.047729 5.585449 3.223564 39 H 4.672181 7.181954 3.363874 7.314759 4.223452 40 H 4.584971 8.497380 2.156069 9.953541 5.815333 41 H 5.640004 9.352903 2.136454 9.738867 5.285549 42 H 1.077141 6.814450 4.892888 8.220875 3.142381 43 H 7.503674 1.076251 9.764928 2.938961 8.436311 44 H 3.126614 8.501062 5.733569 8.715799 1.076988 45 H 9.008679 2.724181 11.278835 2.156086 9.527935 46 H 7.515156 4.023428 8.777849 2.138730 7.299129 47 H 10.822153 5.060446 13.114498 3.397066 10.976580 48 H 9.635568 5.881498 11.055398 3.397676 9.127106 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799900 6.114938 8.060053 7.489071 8.365823 33 H 5.695725 4.976437 6.799533 6.207559 7.024754 34 H 6.917461 6.425220 8.151048 7.736679 8.517244 35 H 6.166097 4.570999 7.090863 5.751054 6.917367 36 H 7.647254 6.265191 8.686714 7.492952 8.623370 37 H 6.512457 5.468198 7.586718 6.707514 7.675714 38 H 6.887045 5.273150 7.747543 6.349431 7.517174 39 H 8.693802 6.913991 9.572502 7.983078 9.260636 40 H 11.119436 10.200972 12.348086 11.524653 12.538530 41 H 11.113133 9.380802 12.035425 10.449400 11.737677 42 H 9.183004 8.602458 10.339686 9.826310 10.637038 43 H 2.913328 4.307046 4.246302 5.305725 5.284607 44 H 9.819671 8.462087 10.591199 9.340995 10.375122 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341706 3.322684 0.000000 34 H 9.886183 2.565255 1.773228 0.000000 35 H 8.152852 3.051508 4.234165 4.681991 0.000000 36 H 9.892028 2.505136 4.715656 4.516774 1.771068 37 H 8.973450 2.479930 4.891425 4.823018 1.768440 38 H 8.687965 4.021713 2.538025 3.479885 3.448039 39 H 10.405947 4.269854 4.487347 4.652023 3.446315 40 H 13.891113 4.515133 6.118416 4.702039 6.468377 41 H 12.874666 5.757676 6.553065 6.206236 5.492548 42 H 11.935923 4.685962 3.633573 2.541753 6.704940 43 H 6.618128 5.157119 4.593354 5.157138 5.899030 44 H 11.396455 6.843621 4.765999 5.174037 7.100775 45 H 4.570972 6.836603 5.865884 6.895613 6.650198 46 H 4.586522 5.539878 4.524779 5.958644 3.686586 47 H 2.666467 8.938908 7.668197 8.969841 8.116800 48 H 2.667199 8.010822 6.718694 8.293230 5.949887 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046411 4.599157 2.390660 0.000000 40 H 4.994813 6.192377 5.970176 4.938495 0.000000 41 H 4.430766 6.196508 4.715917 2.495081 4.285203 42 H 6.209640 6.989637 4.556362 5.338327 4.225022 43 H 6.830798 5.667514 6.562440 8.233634 9.334851 44 H 7.100691 8.264437 3.741258 4.581388 6.583572 45 H 7.981666 6.759142 7.385378 9.195628 11.159112 46 H 5.409194 4.819078 4.404610 5.906488 9.444243 47 H 9.681132 8.514725 8.760350 10.623427 13.249255 48 H 7.714073 7.088368 6.465629 7.962708 11.861738 41 42 43 44 45 41 H 0.000000 42 H 6.128598 0.000000 43 H 10.391721 7.461007 0.000000 44 H 5.482562 4.154860 9.288153 0.000000 45 H 11.553783 9.165638 2.252295 10.219029 0.000000 46 H 8.366567 8.073502 4.772860 7.741918 4.281010 47 H 13.082167 11.133698 4.696177 11.496069 2.449883 48 H 10.389556 10.275543 6.323403 9.379002 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2958191477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2559950823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2961. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000710 -0.000003324 -0.000001951 2 9 0.000000356 -0.000003660 -0.000001184 3 9 0.000000416 -0.000000267 -0.000000806 4 8 -0.000000170 0.000001205 0.000000766 5 7 -0.000000804 -0.000001676 0.000003027 6 7 0.000000128 0.000000287 -0.000001543 7 7 -0.000000935 -0.000000421 0.000003948 8 7 -0.000001347 -0.000002688 0.000005433 9 7 -0.000000242 0.000005381 0.000000861 10 6 0.000000312 -0.000000037 -0.000000405 11 6 0.000000446 -0.000000715 -0.000001901 12 6 -0.000000317 -0.000001791 0.000001358 13 6 -0.000000100 -0.000000422 0.000000004 14 6 0.000000802 0.000000963 -0.000003433 15 6 0.000000449 -0.000001140 -0.000001907 16 6 0.000000121 -0.000002097 -0.000000729 17 6 -0.000000098 0.000001329 -0.000000139 18 6 0.000000247 -0.000000676 -0.000001261 19 6 0.000000729 -0.000001975 -0.000000741 20 6 0.000000109 0.000001420 -0.000000255 21 6 -0.000000969 -0.000003120 0.000003920 22 6 0.000000442 -0.000002547 -0.000001524 23 6 -0.000000273 -0.000000367 -0.000000953 24 6 0.000000305 0.000000734 -0.000000760 25 6 -0.000001043 -0.000000589 0.000005236 26 6 0.000000256 0.000000006 -0.000000647 27 6 0.000000154 0.000002661 -0.000000678 28 6 0.000000201 0.000001263 -0.000000397 29 6 -0.000000179 0.000003817 0.000000028 30 6 -0.000000066 0.000003119 -0.000000030 31 6 -0.000000625 0.000004473 0.000000610 32 1 0.000000666 -0.000001926 -0.000002626 33 1 -0.000000410 -0.000001689 0.000001801 34 1 -0.000000052 -0.000003417 0.000000668 35 1 0.000000633 0.000002292 -0.000002736 36 1 0.000000868 0.000001373 -0.000003405 37 1 0.000001115 0.000000759 -0.000004671 38 1 -0.000000585 0.000001426 0.000001963 39 1 -0.000000159 0.000002662 0.000000364 40 1 0.000000355 -0.000003344 -0.000001373 41 1 -0.000000063 0.000002694 -0.000000073 42 1 -0.000000492 -0.000004525 0.000002917 43 1 0.000000528 -0.000003492 -0.000001598 44 1 -0.000001556 0.000000381 0.000006316 45 1 0.000000341 -0.000001430 -0.000001246 46 1 0.000000008 0.000003102 -0.000000334 47 1 0.000000066 0.000000709 -0.000000396 48 1 -0.000000279 0.000005278 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000083 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= -1.36D-11 DEPred=-1.80D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.19615115D-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: 0.38911 0.61089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 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-0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-2.764554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575609 2.602851 2 9 0 -3.555521 -0.939181 1.736270 3 9 0 -6.925959 -0.954088 -1.501470 4 8 0 -0.782202 0.310120 -1.217515 5 7 0 -2.177653 1.986197 0.806218 6 7 0 1.561671 -1.046292 0.238716 7 7 0 -1.968563 2.726220 -0.303409 8 7 0 -3.789716 3.459428 0.799802 9 7 0 8.652794 0.785425 -1.743771 10 6 0 -1.501964 -0.187027 -0.117409 11 6 0 -0.865047 -1.549580 0.272178 12 6 0 -1.371989 0.812382 1.051558 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476929 -0.936283 15 6 0 0.490029 -1.368828 0.889348 16 6 0 -3.929120 -0.765140 0.447861 17 6 0 -3.408109 -0.224625 -1.795766 18 6 0 2.653994 -0.937609 1.067529 19 6 0 -5.261122 -0.958803 0.142360 20 6 0 -4.735914 -0.409059 -2.155704 21 6 0 -3.272555 2.426773 1.439555 22 6 0 2.394062 -1.187735 2.387602 23 6 0 -5.639508 -0.773206 -1.175253 24 6 0 3.949906 -0.572971 0.485805 25 6 0 -2.960290 3.596857 -0.258826 26 6 0 5.119913 -0.548019 1.251927 27 6 0 4.023254 -0.240617 -0.870641 28 6 0 6.329640 -0.198313 0.684497 29 6 0 5.228518 0.109807 -1.449146 30 6 0 6.390537 0.133386 -0.673016 31 6 0 7.638627 0.493311 -1.263961 32 1 0 -1.521603 -1.989185 1.023962 33 1 0 -0.327881 1.109791 1.131705 34 1 0 -1.694864 0.379531 1.993339 35 1 0 -0.095320 -2.053767 -1.672934 36 1 0 -1.753110 -2.610060 -1.391950 37 1 0 -0.396287 -3.451837 -0.632646 38 1 0 -1.016346 1.248800 -1.307205 39 1 0 -2.679268 0.054688 -2.541716 40 1 0 -5.972494 -1.239923 0.903190 41 1 0 -5.070490 -0.274808 -3.173316 42 1 0 -3.641614 1.975407 2.345258 43 1 0 3.068413 -1.165637 3.226099 44 1 0 -3.080696 4.355172 -1.014050 45 1 0 5.090469 -0.809739 2.300127 46 1 0 3.118760 -0.260730 -1.459926 47 1 0 7.229070 -0.182831 1.282632 48 1 0 5.277245 0.366240 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943244 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074768 4.847741 7 N 5.856311 4.484852 6.289339 2.842637 1.350046 8 N 7.009584 4.503286 5.883111 4.799255 2.183849 9 N 9.330413 12.811242 15.677441 9.461607 11.191197 10 C 3.789590 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153047 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979314 4.287147 16 C 5.207235 1.352726 3.580032 3.719242 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311113 5.653471 19 C 6.516565 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588565 21 C 5.786601 3.390835 5.781627 4.212138 1.339416 22 C 1.711089 5.990288 10.101596 5.032801 5.785775 23 C 7.458878 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617690 11.062502 5.106270 6.648232 25 C 6.974716 4.991028 6.162937 4.057807 2.083522 26 C 4.695920 8.697744 12.363216 6.455192 7.737918 27 C 4.961596 8.044987 10.990552 4.849333 6.798662 28 C 6.066682 9.968526 13.455874 7.379325 8.784130 29 C 6.276375 9.402478 12.201062 6.018515 7.966108 30 C 6.750103 10.289758 13.386485 7.195547 8.890159 31 C 8.173334 11.677430 14.638256 8.422949 10.142668 32 H 2.790242 2.397230 6.054444 3.295108 4.035031 33 H 3.243327 3.870587 7.397826 2.522839 2.072603 34 H 3.182738 2.295023 6.430908 3.338766 2.055169 35 H 4.383058 4.983770 6.920717 2.503432 5.177221 36 H 4.821978 3.978226 5.432550 3.082295 5.112510 37 H 3.909370 4.680381 7.044872 3.826660 5.900493 38 H 5.133786 4.527407 6.309832 0.971590 2.521696 39 H 6.389516 4.478477 4.487106 2.327577 3.897564 40 H 6.933895 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646904 2.978776 5.845185 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062244 6.581117 44 H 7.928753 5.984973 6.573573 4.656922 3.121043 45 H 4.426280 8.665323 12.604266 6.936581 7.929352 46 H 4.887388 7.431150 10.068706 3.949954 6.183533 47 H 6.765480 10.820594 14.446830 8.406796 9.665304 48 H 7.096325 9.881645 12.314770 6.193421 8.313512 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587455 10.892867 12.978293 0.000000 10 C 3.201721 2.956234 4.401332 10.330045 0.000000 11 C 2.478584 4.453259 5.824280 10.005278 1.553703 12 C 3.566755 2.419630 3.593833 10.407251 1.543436 13 C 4.633328 3.283989 4.146958 11.748497 1.526391 14 C 2.979861 5.376046 6.881345 10.007337 2.538722 15 C 1.294515 4.923084 6.452619 8.843351 2.525520 16 C 5.501961 4.074038 4.241494 12.865149 2.558287 17 C 5.432584 3.606509 4.522703 12.103234 2.540017 18 C 1.375468 6.055670 7.805575 6.845280 4.386278 19 C 6.824034 4.961759 4.702981 14.149095 3.846347 20 C 6.767487 4.573752 4.959385 13.448196 3.829148 21 C 6.072392 2.197268 1.320271 12.451568 3.520098 22 C 2.308807 6.449269 7.896603 7.754568 4.738725 23 C 7.343764 5.146061 5.023721 14.388275 4.310675 24 C 2.447193 6.821715 8.732730 5.378978 5.498700 25 C 6.500347 1.320424 1.351861 12.040470 4.057646 26 C 3.733090 7.961545 9.779853 4.820117 6.771606 27 C 2.817655 6.710122 8.804726 4.821593 5.576582 28 C 4.863262 8.853757 10.760749 3.501610 7.872560 29 C 4.198954 7.743145 9.879588 3.502703 6.867388 30 C 5.053795 8.759791 10.810610 2.586403 7.918518 31 C 6.446535 9.909926 11.985991 1.159346 9.237307 32 H 3.318469 4.919017 5.906095 10.903081 2.133281 33 H 3.002754 2.713711 4.197053 9.435364 2.149533 34 H 3.964429 3.294983 3.911355 11.009304 2.193960 35 H 2.723055 5.313465 7.082253 9.197582 2.807672 36 H 4.011510 5.450433 6.766847 10.951526 2.749294 37 H 3.221726 6.383482 7.831529 10.053599 3.485251 38 H 3.781995 2.024128 4.125280 9.690076 1.926924 39 H 5.189270 3.556994 4.898070 11.383599 2.705870 40 H 7.565888 5.763475 5.182578 15.000250 4.704875 41 H 7.498181 5.183097 5.600944 13.838216 4.699006 42 H 6.375135 3.221530 2.147717 13.011098 3.913944 43 H 3.347980 7.278400 8.620445 7.726032 5.746744 44 H 7.231653 2.096506 2.143625 12.286186 4.891619 45 H 4.093628 8.313323 9.966667 5.620305 7.049285 46 H 2.434547 6.011677 8.165353 5.639197 4.812367 47 H 5.827070 9.776224 11.615198 3.481900 8.842572 48 H 4.825738 7.930030 10.131631 3.483991 7.206159 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389905 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431078 5.994750 5.372742 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528277 6.988323 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635935 8.274189 6.575657 4.716038 27 C 5.187958 5.823427 7.003797 5.292694 4.105375 28 C 7.332083 7.776331 9.373388 7.633557 5.959289 29 C 6.545842 7.093224 8.268654 6.555639 5.487094 30 C 7.507946 7.980726 9.375635 7.629157 6.285986 31 C 8.879504 9.308847 10.672514 8.926965 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942926 2.859630 3.754556 6.230478 5.511266 43 H 4.934082 5.325257 7.128369 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334675 6.778906 8.536804 6.902029 4.844267 46 H 4.531229 5.256039 6.165896 4.509335 3.695565 47 H 8.270656 8.661528 10.351790 8.615386 6.853900 48 H 7.004953 7.550321 8.521473 6.865168 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742099 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406295 4.185164 6.825061 4.135123 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711504 1.466544 9.225500 9.080083 25 C 4.523832 4.143242 7.337628 5.119455 4.774762 26 C 9.087280 9.062018 2.503305 10.448242 10.429217 27 C 8.077984 7.488742 2.473293 9.367049 8.854534 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392896 8.650047 3.749521 10.663365 10.002917 30 C 10.419167 9.869255 4.258906 11.731107 11.237905 31 C 11.761242 11.082807 5.685943 13.057178 12.439402 32 H 2.761579 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454049 3.617671 5.440106 5.704797 34 H 2.947995 4.202087 4.637300 4.235028 5.204269 35 H 4.566876 3.786214 4.039143 5.583883 4.947044 36 H 3.394651 2.931278 5.316831 4.169761 3.784817 37 H 4.568014 4.564956 4.303040 5.521093 5.514577 38 H 3.952273 2.851351 4.887856 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345650 4.694971 7.053575 4.010631 5.209782 43 H 7.539528 8.249241 2.209788 8.884446 9.510191 44 H 5.392087 4.657555 8.076706 5.859170 5.171172 45 H 9.207924 9.452223 2.733507 10.575141 10.796887 46 H 7.318927 6.535603 2.657481 8.560201 7.886825 47 H 11.204514 11.073746 4.641905 12.566115 12.451272 48 H 9.732034 8.733668 4.614226 10.944492 10.048944 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762306 8.797956 0.000000 24 C 7.878582 2.532867 9.734273 0.000000 25 C 2.085930 7.652776 5.207255 8.105106 0.000000 26 C 8.906072 3.021466 11.032092 1.398743 9.206088 27 C 8.104370 3.763967 9.682222 1.398494 7.991896 28 C 9.983153 4.400943 12.126404 2.417226 10.079482 29 C 9.272603 4.943520 10.907279 2.417658 8.979585 30 C 10.153715 5.204282 12.074607 2.792577 9.980237 31 C 11.406190 6.607972 13.338696 4.219633 11.089605 32 H 4.768568 4.223064 4.824137 5.677384 5.909249 33 H 3.240420 3.776887 6.089427 4.642019 3.879259 34 H 2.643291 4.396713 5.189316 5.919742 4.126104 35 H 6.313292 4.840969 5.711878 4.818377 6.491326 36 H 5.974599 5.788527 4.304078 6.340353 6.423945 37 H 6.864765 4.694049 5.912771 5.331810 7.509857 38 H 3.744703 5.587412 5.047728 5.585462 3.223568 39 H 4.672184 7.181954 3.363874 7.314765 4.223449 40 H 4.584978 8.497380 2.156068 9.953545 5.815333 41 H 5.640009 9.352902 2.136454 9.738872 5.285546 42 H 1.077141 6.814443 4.892899 8.220886 3.142381 43 H 7.503668 1.076251 9.764927 2.938961 8.436309 44 H 3.126614 8.501061 5.733565 8.715821 1.076988 45 H 9.008650 2.724178 11.278831 2.156086 9.527909 46 H 7.515223 4.023431 8.777866 2.138731 7.299210 47 H 10.822144 5.060444 13.114498 3.397066 10.976574 48 H 9.635636 5.881500 11.055417 3.397676 9.127192 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695722 4.976481 6.799538 6.207603 7.024779 34 H 6.917458 6.425250 8.151051 7.736710 8.517262 35 H 6.166096 4.570978 7.090860 5.751033 6.917356 36 H 7.647257 6.265174 8.686713 7.492935 8.623360 37 H 6.512467 5.468174 7.586723 6.707489 7.675704 38 H 6.887045 5.273188 7.747549 6.349470 7.517197 39 H 8.693803 6.914007 9.572506 7.983096 9.260648 40 H 11.119435 10.200984 12.348088 11.524666 12.538538 41 H 11.113134 9.380814 12.035429 10.449414 11.737686 42 H 9.182995 8.602498 10.339685 9.826352 10.637061 43 H 2.913324 4.307048 4.246299 5.305726 5.284606 44 H 9.819671 8.462148 10.591209 9.341064 10.375164 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341734 3.322684 0.000000 34 H 9.886203 2.565253 1.773228 0.000000 35 H 8.152840 3.051509 4.234168 4.681991 0.000000 36 H 9.892017 2.505138 4.715655 4.516772 1.771068 37 H 8.973438 2.479928 4.891428 4.823016 1.768440 38 H 8.687991 4.021712 2.538029 3.479886 3.448042 39 H 10.405960 4.269855 4.487347 4.652021 3.446325 40 H 13.891122 4.515131 6.118417 4.702040 6.468379 41 H 12.874677 5.757676 6.553065 6.206234 5.492555 42 H 11.935950 4.685963 3.633569 2.541751 6.704947 43 H 6.618127 5.157120 4.593351 5.157136 5.899025 44 H 11.396505 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836607 5.865861 6.895595 6.650205 46 H 4.586521 5.539876 4.524844 5.958687 3.686552 47 H 2.666466 8.938910 7.668192 8.969836 8.116801 48 H 2.667199 8.010820 6.718751 8.293271 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046410 4.599160 2.390655 0.000000 40 H 4.994812 6.192370 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715914 2.495081 4.285203 42 H 6.209644 6.989638 4.556367 5.338332 4.225034 43 H 6.830799 5.667519 6.562439 8.233634 9.334850 44 H 7.100687 8.264437 3.741261 4.581383 6.583571 45 H 7.981676 6.759166 7.385365 9.195624 11.159106 46 H 5.409167 4.819037 4.404668 5.906513 9.444260 47 H 9.681135 8.514738 8.760348 10.623428 13.249253 48 H 7.714048 7.088332 6.465683 7.962733 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460999 0.000000 44 H 5.482557 4.154861 9.288151 0.000000 45 H 11.553780 9.165606 2.252287 10.219003 0.000000 46 H 8.366584 8.073561 4.772863 7.742003 4.281010 47 H 13.082168 11.133685 4.696173 11.496065 2.449883 48 H 10.389575 10.275602 6.323405 9.379097 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950973908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552733337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3328 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3287 2939. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000623 -0.000003400 -0.000002099 2 9 0.000000364 -0.000003673 -0.000001024 3 9 0.000000227 -0.000000292 -0.000000900 4 8 -0.000000198 0.000001426 0.000000631 5 7 -0.000000577 -0.000001897 0.000002910 6 7 0.000000309 0.000000216 -0.000001363 7 7 -0.000001059 -0.000000303 0.000004149 8 7 -0.000001221 -0.000002320 0.000005062 9 7 -0.000000375 0.000005441 0.000000881 10 6 0.000000018 -0.000000347 -0.000000059 11 6 0.000000510 -0.000000662 -0.000001959 12 6 -0.000000282 -0.000001897 0.000001337 13 6 0.000000066 -0.000000358 -0.000000279 14 6 0.000000778 0.000001029 -0.000003302 15 6 0.000000450 -0.000001099 -0.000001839 16 6 0.000000256 -0.000001986 -0.000000802 17 6 -0.000000032 0.000001332 -0.000000007 18 6 0.000000372 -0.000000592 -0.000001261 19 6 0.000000320 -0.000002017 -0.000000974 20 6 0.000000014 0.000001383 -0.000000225 21 6 -0.000000779 -0.000003209 0.000003709 22 6 0.000000496 -0.000002513 -0.000001662 23 6 0.000000183 -0.000000306 -0.000000710 24 6 0.000000161 0.000000673 -0.000000806 25 6 -0.000001293 -0.000000682 0.000005341 26 6 0.000000204 0.000000008 -0.000000850 27 6 0.000000002 0.000002611 -0.000000362 28 6 0.000000069 0.000001215 -0.000000371 29 6 -0.000000178 0.000003842 0.000000049 30 6 -0.000000104 0.000003140 0.000000095 31 6 -0.000000221 0.000004430 0.000000482 32 1 0.000000706 -0.000001957 -0.000002599 33 1 -0.000000389 -0.000001707 0.000001726 34 1 -0.000000079 -0.000003392 0.000000739 35 1 0.000000612 0.000002310 -0.000002742 36 1 0.000000817 0.000001345 -0.000003442 37 1 0.000001132 0.000000747 -0.000004685 38 1 -0.000000522 0.000001479 0.000001932 39 1 -0.000000166 0.000002635 0.000000336 40 1 0.000000425 -0.000003336 -0.000001343 41 1 -0.000000074 0.000002694 -0.000000033 42 1 -0.000000639 -0.000004576 0.000003117 43 1 0.000000504 -0.000003468 -0.000001620 44 1 -0.000001582 0.000000346 0.000006390 45 1 0.000000344 -0.000001470 -0.000001209 46 1 -0.000000004 0.000003128 -0.000000358 47 1 0.000000079 0.000000695 -0.000000422 48 1 -0.000000267 0.000005334 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001937 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 0.000000016 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= -8.19D-12 DEPred=-2.76D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.31434694D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000853 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.06095 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96713 0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00000 0.00000 -2.24148 D15 -0.17317 0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 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-0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D87 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05217 0.00000 0.00000 0.00001 0.00001 -3.05217 D90 0.08932 0.00000 0.00000 0.00001 0.00001 0.08933 D91 0.09316 0.00000 0.00000 0.00001 0.00001 0.09317 D92 -3.04853 0.00000 0.00000 0.00001 0.00001 -3.04852 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000009 0.000004 NO Predicted change in Energy=-6.981541D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575618 2.602852 2 9 0 -3.555520 -0.939176 1.736273 3 9 0 -6.925960 -0.954084 -1.501466 4 8 0 -0.782201 0.310113 -1.217518 5 7 0 -2.177647 1.986197 0.806213 6 7 0 1.561669 -1.046294 0.238718 7 7 0 -1.968557 2.726217 -0.303416 8 7 0 -3.789706 3.459432 0.799796 9 7 0 8.652788 0.785442 -1.743768 10 6 0 -1.501963 -0.187030 -0.117410 11 6 0 -0.865048 -1.549583 0.272180 12 6 0 -1.371985 0.812381 1.051554 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773332 -2.476934 -0.936280 15 6 0 0.490028 -1.368832 0.889349 16 6 0 -3.929120 -0.765137 0.447863 17 6 0 -3.408109 -0.224629 -1.795766 18 6 0 2.653993 -0.937612 1.067530 19 6 0 -5.261123 -0.958799 0.142363 20 6 0 -4.735915 -0.409062 -2.155702 21 6 0 -3.272548 2.426778 1.439551 22 6 0 2.394061 -1.187742 2.387602 23 6 0 -5.639510 -0.773204 -1.175250 24 6 0 3.949904 -0.572972 0.485807 25 6 0 -2.960281 3.596857 -0.258834 26 6 0 5.119913 -0.548030 1.251925 27 6 0 4.023249 -0.240603 -0.870637 28 6 0 6.329639 -0.198320 0.684496 29 6 0 5.228512 0.109825 -1.449141 30 6 0 6.390533 0.133394 -0.673014 31 6 0 7.638622 0.493323 -1.263959 32 1 0 -1.521605 -1.989186 1.023964 33 1 0 -0.327877 1.109788 1.131700 34 1 0 -1.694861 0.379533 1.993337 35 1 0 -0.095322 -2.053775 -1.672932 36 1 0 -1.753112 -2.610065 -1.391947 37 1 0 -0.396290 -3.451843 -0.632641 38 1 0 -1.016344 1.248793 -1.307210 39 1 0 -2.679269 0.054680 -2.541717 40 1 0 -5.972495 -1.239915 0.903194 41 1 0 -5.070492 -0.274813 -3.173315 42 1 0 -3.641606 1.975414 2.345255 43 1 0 3.068413 -1.165645 3.226099 44 1 0 -3.080687 4.355170 -1.014060 45 1 0 5.090471 -0.809761 2.300123 46 1 0 3.118753 -0.260710 -1.459919 47 1 0 7.229071 -0.182845 1.282629 48 1 0 5.277236 0.366268 -2.497517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943248 3.364722 6.042939 2.975233 0.000000 6 N 2.557740 5.332896 8.664675 3.074767 4.847736 7 N 5.856316 4.484851 6.289339 2.842636 1.350046 8 N 7.009588 4.503286 5.883113 4.799255 2.183849 9 N 9.330413 12.811237 15.677438 9.461601 11.191181 10 C 3.789592 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123269 6.343114 2.384226 3.809180 12 C 3.546233 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153048 6.363438 2.801215 4.992787 15 C 1.744155 4.155519 7.802877 2.979315 4.287146 16 C 5.207236 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245420 9.918443 4.311113 5.653467 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588566 21 C 5.786606 3.390835 5.781629 4.212138 1.339416 22 C 1.711089 5.990287 10.101596 5.032803 5.785776 23 C 7.458878 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617688 11.062501 5.106268 6.648225 25 C 6.974720 4.991027 6.162938 4.057806 2.083522 26 C 4.695921 8.697743 12.363216 6.455192 7.737916 27 C 4.961596 8.044981 10.990549 4.849326 6.798645 28 C 6.066682 9.968524 13.455873 7.379324 8.784125 29 C 6.276374 9.402472 12.201058 6.018507 7.966090 30 C 6.750103 10.289754 13.386483 7.195542 8.890146 31 C 8.173335 11.677426 14.638253 8.422944 10.142654 32 H 2.790242 2.397231 6.054444 3.295108 4.035031 33 H 3.243332 3.870587 7.397826 2.522839 2.072603 34 H 3.182742 2.295023 6.430909 3.338766 2.055169 35 H 4.383057 4.983771 6.920718 2.503432 5.177220 36 H 4.821976 3.978228 5.432552 3.082294 5.112511 37 H 3.909366 4.680383 7.044873 3.826659 5.900493 38 H 5.133790 4.527407 6.309831 0.971590 2.521695 39 H 6.389517 4.478477 4.487105 2.327577 3.897565 40 H 6.933895 2.574146 2.602535 5.817143 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414551 42 H 5.646908 2.978776 5.845187 4.862384 2.124133 43 H 2.443596 6.793185 11.058125 6.062246 6.581118 44 H 7.928758 5.984973 6.573574 4.656921 3.121043 45 H 4.426281 8.665324 12.604266 6.936584 7.929356 46 H 4.887387 7.431143 10.068702 3.949942 6.183511 47 H 6.765480 10.820593 14.446830 8.406796 9.665302 48 H 7.096325 9.881637 12.314766 6.193411 8.313489 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018090 2.251947 0.000000 9 N 7.587455 10.892850 12.978274 0.000000 10 C 3.201719 2.956233 4.401332 10.330039 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566750 2.419630 3.593833 10.407240 1.543436 13 C 4.633326 3.283988 4.146959 11.748493 1.526391 14 C 2.979863 5.376045 6.881345 10.007341 2.538722 15 C 1.294515 4.923084 6.452618 8.843351 2.525519 16 C 5.501960 4.074037 4.241495 12.865145 2.558287 17 C 5.432583 3.606510 4.522705 12.103230 2.540017 18 C 1.375468 6.055667 7.805571 6.845280 4.386277 19 C 6.824033 4.961759 4.702983 14.149091 3.846347 20 C 6.767486 4.573752 4.959387 13.448193 3.829148 21 C 6.072387 2.197268 1.320271 12.451551 3.520098 22 C 2.308807 6.449270 7.896603 7.754569 4.738725 23 C 7.343763 5.146060 5.023723 14.388271 4.310674 24 C 2.447193 6.821707 8.732722 5.378978 5.498698 25 C 6.500342 1.320424 1.351861 12.040451 4.057646 26 C 3.733089 7.961543 9.779851 4.820117 6.771606 27 C 2.817655 6.710104 8.804707 4.821593 5.576575 28 C 4.863261 8.853752 10.760743 3.501610 7.872558 29 C 4.198954 7.743125 9.879567 3.502703 6.867381 30 C 5.053795 8.759778 10.810595 2.586403 7.918514 31 C 6.446535 9.909911 11.985974 1.159346 9.237302 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002747 2.713711 4.197053 9.435352 2.149533 34 H 3.964424 3.294983 3.911355 11.009294 2.193960 35 H 2.723057 5.313464 7.082253 9.197586 2.807672 36 H 4.011512 5.450433 6.766849 10.951530 2.749294 37 H 3.221729 6.383481 7.831530 10.053606 3.485251 38 H 3.781992 2.024127 4.125280 9.690066 1.926925 39 H 5.189269 3.556994 4.898072 11.383595 2.705870 40 H 7.565887 5.763474 5.182579 15.000246 4.704875 41 H 7.498180 5.183098 5.600947 13.838213 4.699006 42 H 6.375131 3.221530 2.147717 13.011082 3.913944 43 H 3.347980 7.278402 8.620446 7.726032 5.746745 44 H 7.231648 2.096506 2.143625 12.286166 4.891619 45 H 4.093627 8.313328 9.966671 5.620305 7.049287 46 H 2.434547 6.011651 8.165328 5.639197 4.812357 47 H 5.827069 9.776222 11.615195 3.481900 8.842572 48 H 4.825738 7.930004 10.131603 3.483991 7.206150 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847740 4.481989 17 C 3.535401 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389901 5.858008 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858855 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372741 22 C 3.902273 4.468627 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917638 5.528271 6.988320 5.287378 3.573092 25 C 5.581919 3.463106 3.999902 6.490964 6.154756 26 C 6.146769 6.635933 8.274188 6.575656 4.716038 27 C 5.187957 5.823414 7.003792 5.292700 4.105375 28 C 7.332083 7.776327 9.373387 7.633557 5.959289 29 C 6.545842 7.093210 8.268649 6.555645 5.487094 30 C 7.507946 7.980717 9.375632 7.629160 6.285986 31 C 8.879504 9.308837 10.672510 8.926969 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715228 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155423 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734433 39 H 3.712556 3.898038 2.124242 3.552336 4.882934 40 H 5.155588 5.039704 3.415712 5.652006 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511265 43 H 4.934082 5.325258 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009791 45 H 6.334674 6.778909 8.536805 6.902026 4.844267 46 H 4.531229 5.256021 6.165888 4.509344 3.695565 47 H 8.270655 8.661526 10.351790 8.615385 6.853899 48 H 7.004953 7.550303 8.521466 6.865176 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406296 4.185165 6.825057 4.135124 4.807210 22 C 6.627504 7.217572 1.368473 7.980937 8.490260 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711503 1.466544 9.225499 9.080081 25 C 4.523832 4.143243 7.337624 5.119455 4.774763 26 C 9.087280 9.062018 2.503305 10.448242 10.429217 27 C 8.077979 7.488738 2.473292 9.367045 8.854531 28 C 10.277131 10.048688 3.768772 11.628327 11.426181 29 C 9.392891 8.650042 3.749521 10.663361 10.002913 30 C 10.419163 9.869252 4.258906 11.731104 11.237903 31 C 11.761238 11.082804 5.685943 13.057175 12.439400 32 H 2.761579 3.824060 4.306196 3.977802 4.789453 33 H 4.117272 4.454050 3.617667 5.440106 5.704797 34 H 2.947995 4.202087 4.637296 4.235028 5.204269 35 H 4.566877 3.786214 4.039144 5.583884 4.947044 36 H 3.394653 2.931278 5.316832 4.169763 3.784818 37 H 4.568015 4.564956 4.303042 5.521095 5.514578 38 H 3.952273 2.851351 4.887855 4.999287 4.159763 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345651 4.694973 7.053571 4.010632 5.209784 43 H 7.539528 8.249241 2.209788 8.884446 9.510191 44 H 5.392087 4.657556 8.076702 5.859170 5.171173 45 H 9.207926 9.452225 2.733506 10.575142 10.796888 46 H 7.318921 6.535597 2.657480 8.560196 7.886820 47 H 11.204514 11.073746 4.641905 12.566115 12.451272 48 H 9.732027 8.733661 4.614225 10.944486 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762308 8.797956 0.000000 24 C 7.878574 2.532867 9.734272 0.000000 25 C 2.085930 7.652777 5.207256 8.105098 0.000000 26 C 8.906069 3.021467 11.032092 1.398743 9.206086 27 C 8.104353 3.763966 9.682218 1.398494 7.991877 28 C 9.983147 4.400943 12.126403 2.417226 10.079477 29 C 9.272584 4.943520 10.907275 2.417658 8.979563 30 C 10.153702 5.204282 12.074605 2.792577 9.980223 31 C 11.406175 6.607972 13.338693 4.219633 11.089587 32 H 4.768568 4.223064 4.824136 5.677384 5.909250 33 H 3.240420 3.776888 6.089427 4.642011 3.879259 34 H 2.643291 4.396712 5.189316 5.919737 4.126104 35 H 6.313292 4.840969 5.711879 4.818380 6.491325 36 H 5.974600 5.788527 4.304079 6.340355 6.423946 37 H 6.864766 4.694048 5.912772 5.331813 7.509857 38 H 3.744702 5.587414 5.047727 5.585459 3.223567 39 H 4.672185 7.181955 3.363874 7.314764 4.223451 40 H 4.584979 8.497379 2.156068 9.953543 5.815333 41 H 5.640011 9.352903 2.136454 9.738871 5.285547 42 H 1.077141 6.814443 4.892901 8.220878 3.142381 43 H 7.503668 1.076251 9.764927 2.938961 8.436311 44 H 3.126614 8.501062 5.733566 8.715813 1.076988 45 H 9.008654 2.724178 11.278832 2.156086 9.527914 46 H 7.515201 4.023430 8.777862 2.138731 7.299184 47 H 10.822141 5.060445 13.114498 3.397066 10.976573 48 H 9.635612 5.881500 11.055412 3.397676 9.127163 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114937 8.060054 7.489070 8.365824 33 H 5.695720 4.976465 6.799533 6.207586 7.024768 34 H 6.917456 6.425239 8.151047 7.736697 8.517253 35 H 6.166095 4.570984 7.090860 5.751039 6.917359 36 H 7.647256 6.265179 8.686714 7.492940 8.623363 37 H 6.512467 5.468183 7.586724 6.707499 7.675710 38 H 6.887045 5.273176 7.747547 6.349458 7.517189 39 H 8.693803 6.914003 9.572506 7.983092 9.260645 40 H 11.119435 10.200980 12.348086 11.524662 12.538535 41 H 11.113134 9.380811 12.035428 10.449411 11.737684 42 H 9.182992 8.602482 10.339679 9.826335 10.637048 43 H 2.913325 4.307048 4.246300 5.305726 5.284606 44 H 9.819669 8.462128 10.591204 9.341041 10.375149 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341721 3.322685 0.000000 34 H 9.886194 2.565254 1.773228 0.000000 35 H 8.152844 3.051509 4.234167 4.681991 0.000000 36 H 9.892021 2.505137 4.715655 4.516773 1.771068 37 H 8.973445 2.479928 4.891427 4.823016 1.768440 38 H 8.687982 4.021712 2.538029 3.479886 3.448041 39 H 10.405957 4.269854 4.487347 4.652021 3.446324 40 H 13.891118 4.515131 6.118417 4.702039 6.468381 41 H 12.874675 5.757675 6.553066 6.206235 5.492556 42 H 11.935936 4.685965 3.633569 2.541752 6.704947 43 H 6.618127 5.157120 4.593353 5.157136 5.899025 44 H 11.396486 6.843620 4.766000 5.174036 7.100781 45 H 4.570972 6.836606 5.865865 6.895598 6.650202 46 H 4.586521 5.539877 4.524822 5.958672 3.686562 47 H 2.666466 8.938910 7.668190 8.969834 8.116800 48 H 2.667199 8.010820 6.718730 8.293256 5.949868 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046409 4.599159 2.390655 0.000000 40 H 4.994814 6.192372 5.970175 4.938494 0.000000 41 H 4.430766 6.196507 4.715914 2.495081 4.285203 42 H 6.209646 6.989640 4.556367 5.338333 4.225036 43 H 6.830798 5.667517 6.562442 8.233635 9.334850 44 H 7.100687 8.264437 3.741260 4.581385 6.583570 45 H 7.981674 6.759161 7.385369 9.195625 11.159106 46 H 5.409174 4.819051 4.404650 5.906506 9.444254 47 H 9.681135 8.514737 8.760349 10.623428 13.249253 48 H 7.714055 7.088345 6.465666 7.962727 11.861750 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391721 7.460998 0.000000 44 H 5.482558 4.154861 9.288153 0.000000 45 H 11.553781 9.165610 2.252289 10.219009 0.000000 46 H 8.366580 8.073541 4.772862 7.741976 4.281010 47 H 13.082168 11.133682 4.696174 11.496063 2.449883 48 H 10.389570 10.275580 6.323405 9.379066 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953081174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554840606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3650 2940. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000616 -0.000003378 -0.000002068 2 9 0.000000379 -0.000003689 -0.000000987 3 9 0.000000230 -0.000000299 -0.000000897 4 8 -0.000000207 0.000001395 0.000000644 5 7 -0.000000426 -0.000001891 0.000002749 6 7 0.000000316 0.000000194 -0.000001381 7 7 -0.000001111 -0.000000314 0.000004255 8 7 -0.000001260 -0.000002262 0.000004932 9 7 -0.000000223 0.000005443 0.000000819 10 6 0.000000013 -0.000000316 -0.000000061 11 6 0.000000533 -0.000000665 -0.000001947 12 6 -0.000000320 -0.000001860 0.000001321 13 6 0.000000078 -0.000000358 -0.000000282 14 6 0.000000774 0.000001021 -0.000003317 15 6 0.000000409 -0.000001102 -0.000001845 16 6 0.000000256 -0.000001982 -0.000000866 17 6 -0.000000040 0.000001336 0.000000014 18 6 0.000000417 -0.000000578 -0.000001225 19 6 0.000000323 -0.000002031 -0.000000965 20 6 0.000000009 0.000001386 -0.000000214 21 6 -0.000000814 -0.000003205 0.000003758 22 6 0.000000510 -0.000002496 -0.000001716 23 6 0.000000196 -0.000000302 -0.000000733 24 6 0.000000141 0.000000671 -0.000000760 25 6 -0.000001269 -0.000000711 0.000005415 26 6 0.000000248 0.000000060 -0.000000876 27 6 0.000000031 0.000002591 -0.000000387 28 6 0.000000096 0.000001291 -0.000000555 29 6 0.000000004 0.000003824 0.000000104 30 6 0.000000078 0.000003162 0.000000075 31 6 -0.000000750 0.000004322 0.000000709 32 1 0.000000704 -0.000001961 -0.000002607 33 1 -0.000000399 -0.000001708 0.000001739 34 1 -0.000000076 -0.000003397 0.000000745 35 1 0.000000615 0.000002307 -0.000002743 36 1 0.000000822 0.000001348 -0.000003440 37 1 0.000001131 0.000000747 -0.000004685 38 1 -0.000000525 0.000001491 0.000001933 39 1 -0.000000176 0.000002647 0.000000338 40 1 0.000000421 -0.000003346 -0.000001344 41 1 -0.000000071 0.000002699 -0.000000032 42 1 -0.000000657 -0.000004609 0.000003165 43 1 0.000000497 -0.000003475 -0.000001620 44 1 -0.000001577 0.000000333 0.000006404 45 1 0.000000333 -0.000001440 -0.000001201 46 1 -0.000000008 0.000003104 -0.000000374 47 1 0.000000014 0.000000713 -0.000000430 48 1 -0.000000285 0.000005287 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001937 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 0.000000057 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 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.37614248D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006739 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 -0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000067 0.000004 NO Predicted change in Energy=-4.028690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741476 -1.575560 2.602851 2 9 0 -3.555527 -0.939228 1.736254 3 9 0 -6.925947 -0.954110 -1.501504 4 8 0 -0.782204 0.310161 -1.217494 5 7 0 -2.177689 1.986196 0.806254 6 7 0 1.561679 -1.046279 0.238709 7 7 0 -1.968598 2.726236 -0.303361 8 7 0 -3.789767 3.459411 0.799847 9 7 0 8.652830 0.785326 -1.743791 10 6 0 -1.501969 -0.187008 -0.117400 11 6 0 -0.865039 -1.549560 0.272172 12 6 0 -1.372015 0.812386 1.051582 13 6 0 -2.968245 -0.396562 -0.486173 14 6 0 -0.773313 -2.476893 -0.936300 15 6 0 0.490035 -1.368803 0.889343 16 6 0 -3.929121 -0.765164 0.447846 17 6 0 -3.408106 -0.224594 -1.795767 18 6 0 2.654002 -0.937587 1.067523 19 6 0 -5.261119 -0.958839 0.142334 20 6 0 -4.735907 -0.409038 -2.155715 21 6 0 -3.272600 2.426753 1.439590 22 6 0 2.394066 -1.187693 2.387598 23 6 0 -5.639502 -0.773218 -1.175277 24 6 0 3.949918 -0.572970 0.485796 25 6 0 -2.960334 3.596863 -0.258773 26 6 0 5.119910 -0.547942 1.251938 27 6 0 4.023287 -0.240714 -0.870674 28 6 0 6.329643 -0.198261 0.684504 29 6 0 5.228557 0.109684 -1.449182 30 6 0 6.390560 0.133337 -0.673032 31 6 0 7.638656 0.493236 -1.263980 32 1 0 -1.521592 -1.989179 1.023951 33 1 0 -0.327911 1.109806 1.131746 34 1 0 -1.694894 0.379517 1.993354 35 1 0 -0.095301 -2.053721 -1.672943 36 1 0 -1.753090 -2.610023 -1.391973 37 1 0 -0.396268 -3.451804 -0.632673 38 1 0 -1.016358 1.248839 -1.307173 39 1 0 -2.679266 0.054745 -2.541706 40 1 0 -5.972492 -1.239984 0.903154 41 1 0 -5.070479 -0.274769 -3.173327 42 1 0 -3.641659 1.975370 2.345284 43 1 0 3.068416 -1.165593 3.226096 44 1 0 -3.080742 4.355187 -1.013988 45 1 0 5.090451 -0.809579 2.300159 46 1 0 3.118805 -0.260883 -1.459974 47 1 0 7.229061 -0.182719 1.282656 48 1 0 5.277300 0.366039 -2.497579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719020 4.673653 0.000000 4 O 4.524663 4.239919 6.278903 0.000000 5 N 4.943217 3.364736 6.042938 2.975235 0.000000 6 N 2.557741 5.332907 8.664678 3.074775 4.847771 7 N 5.856280 4.484863 6.289340 2.842638 1.350045 8 N 7.009559 4.503305 5.883112 4.799257 2.183849 9 N 9.330412 12.811275 15.677456 9.461640 11.191289 10 C 3.789576 2.866874 5.650109 1.405505 2.456125 11 C 2.830836 3.123261 6.343114 2.384224 3.809181 12 C 3.546204 2.881780 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953805 4.153032 6.363429 2.801218 4.992788 15 C 1.744156 4.155522 7.802879 2.979308 4.287152 16 C 5.207233 1.352726 3.580032 3.719243 3.281152 17 C 6.196126 3.606606 3.604718 2.741482 3.629329 18 C 2.534165 6.245434 9.918447 4.311112 5.653495 19 C 6.516566 2.334525 2.339632 4.849759 4.315270 20 C 7.348908 4.101441 2.349761 4.126654 4.588560 21 C 5.786579 3.390853 5.781627 4.212140 1.339416 22 C 1.711089 5.990295 10.101600 5.032787 5.785772 23 C 7.458880 3.584344 1.339436 4.976829 4.850256 24 C 3.972557 7.617709 11.062508 5.106280 6.648277 25 C 6.974686 4.991043 6.162940 4.057808 2.083522 26 C 4.695918 8.697751 12.363216 6.455183 7.737923 27 C 4.961599 8.045024 10.990569 4.849381 6.798773 28 C 6.066680 9.968540 13.455876 7.379326 8.784154 29 C 6.276377 9.402518 12.201080 6.018564 7.966226 30 C 6.750103 10.289786 13.386497 7.195572 8.890234 31 C 8.173334 11.677461 14.638269 8.422978 10.142753 32 H 2.790248 2.397219 6.054448 3.295107 4.035029 33 H 3.243290 3.870591 7.397826 2.522843 2.072603 34 H 3.182721 2.295026 6.430903 3.338765 2.055168 35 H 4.383063 4.983761 6.920713 2.503439 5.177227 36 H 4.821991 3.978207 5.432540 3.082294 5.112506 37 H 3.909394 4.680360 7.044860 3.826662 5.900493 38 H 5.133761 4.527413 6.309833 0.971590 2.521698 39 H 6.389510 4.478477 4.487105 2.327578 3.897553 40 H 6.933898 2.574146 2.602533 5.817145 4.981783 41 H 8.296693 5.180789 2.588293 4.749393 5.414542 42 H 5.646886 2.978795 5.845184 4.862385 2.124133 43 H 2.443595 6.793194 11.058129 6.062228 6.581111 44 H 7.928722 5.984989 6.573577 4.656923 3.121042 45 H 4.426277 8.665317 12.604259 6.936553 7.929310 46 H 4.887393 7.431200 10.068731 3.950033 6.183689 47 H 6.765477 10.820600 14.446829 8.406786 9.665304 48 H 7.096329 9.881694 12.314796 6.193491 8.313668 6 7 8 9 10 6 N 0.000000 7 N 5.195053 0.000000 8 N 7.018126 2.251947 0.000000 9 N 7.587457 10.892966 12.978406 0.000000 10 C 3.201734 2.956233 4.401332 10.330078 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566786 2.419629 3.593833 10.407322 1.543436 13 C 4.633336 3.283988 4.146959 11.748525 1.526392 14 C 2.979848 5.376046 6.881345 10.007311 2.538723 15 C 1.294515 4.923085 6.452624 8.843353 2.525520 16 C 5.501968 4.074044 4.241504 12.865177 2.558288 17 C 5.432589 3.606502 4.522694 12.103256 2.540017 18 C 1.375469 6.055688 7.805600 6.845280 4.386286 19 C 6.824039 4.961765 4.702991 14.149118 3.846348 20 C 6.767491 4.573746 4.959377 13.448213 3.829149 21 C 6.072423 2.197268 1.320271 12.451670 3.520099 22 C 2.308807 6.449259 7.896601 7.754567 4.738720 23 C 7.343768 5.146061 5.023722 14.388294 4.310676 24 C 2.447194 6.821757 8.732780 5.378978 5.498717 25 C 6.500374 1.320424 1.351861 12.040581 4.057646 26 C 3.733093 7.961542 9.779857 4.820116 6.771606 27 C 2.817655 6.710240 8.804849 4.821593 5.576626 28 C 4.863265 8.853777 10.760777 3.501608 7.872568 29 C 4.198954 7.743274 9.879724 3.502704 6.867434 30 C 5.053797 8.759870 10.810698 2.586402 7.918546 31 C 6.446536 9.910016 11.986093 1.159346 9.237338 32 H 3.318468 4.919015 5.906096 10.903079 2.133281 33 H 3.002793 2.713712 4.197052 9.435449 2.149535 34 H 3.964460 3.294982 3.911355 11.009374 2.193958 35 H 2.723038 5.313472 7.082258 9.197554 2.807676 36 H 4.011498 5.450429 6.766842 10.951499 2.749291 37 H 3.221710 6.383483 7.831528 10.053558 3.485251 38 H 3.782009 2.024130 4.125283 9.690132 1.926924 39 H 5.189275 3.556979 4.898054 11.383620 2.705870 40 H 7.565893 5.763484 5.182593 15.000274 4.704876 41 H 7.498183 5.183088 5.600931 13.838229 4.699006 42 H 6.375167 3.221530 2.147718 13.011195 3.913945 43 H 3.347980 7.278387 8.620442 7.726030 5.746739 44 H 7.231678 2.096506 2.143625 12.286303 4.891618 45 H 4.093633 8.313271 9.966618 5.620302 7.049268 46 H 2.434546 6.011848 8.165522 5.639196 4.812434 47 H 5.827073 9.776217 11.615196 3.481898 8.842571 48 H 4.825738 7.930206 10.131814 3.483992 7.206219 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526030 3.889663 3.057470 0.000000 15 C 1.499933 2.872479 3.846686 2.481307 0.000000 16 C 3.167765 3.064630 1.389799 3.847727 4.481991 17 C 3.535406 3.650807 1.392152 3.571228 4.869757 18 C 3.659336 4.389928 5.858015 4.258081 2.213695 19 C 4.437490 4.369108 2.443040 4.858841 5.813937 20 C 4.709463 4.805664 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431078 5.994750 5.372750 22 C 3.902273 4.468626 6.135049 4.768922 2.429589 23 C 5.049090 5.067987 2.784304 5.161338 6.495275 24 C 4.917640 5.528317 6.988335 5.287362 3.573093 25 C 5.581920 3.463106 3.999902 6.490965 6.154759 26 C 6.146772 6.635942 8.274189 6.575661 4.716040 27 C 5.187958 5.823518 7.003831 5.292653 4.105377 28 C 7.332085 7.776354 9.373394 7.633554 5.959291 29 C 6.545843 7.093317 8.268690 6.555598 5.487095 30 C 7.507948 7.980788 9.375657 7.629135 6.285988 31 C 8.879505 9.308914 10.672538 8.926940 7.694594 32 H 1.090641 2.805692 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164085 2.621316 34 H 2.715228 1.085615 2.893402 4.194194 3.008218 35 H 2.151778 4.155431 3.522557 1.086930 2.716071 36 H 2.163931 4.222448 2.682627 1.088726 3.431711 37 H 2.158014 4.687442 3.996378 1.088487 2.727812 38 H 3.216872 2.425018 2.681650 3.752026 3.734428 39 H 3.712563 3.898031 2.124242 3.552348 4.882935 40 H 5.155583 5.039707 3.415712 5.651990 6.463825 41 H 5.584110 5.719301 3.413945 5.321586 6.972913 42 H 4.942928 2.859630 3.754556 6.230477 5.511275 43 H 4.934082 5.325254 7.128367 5.814115 3.485650 44 H 6.436582 4.442721 4.782297 7.211629 7.009792 45 H 6.334679 6.778877 8.536791 6.902052 4.844271 46 H 4.531229 5.256167 6.165945 4.509270 3.695567 47 H 8.270658 8.661532 10.351789 8.615393 6.853901 48 H 7.004953 7.550440 8.521521 6.865112 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614472 6.742102 0.000000 19 C 1.380240 2.780109 7.969037 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406305 4.185156 6.825088 4.135131 4.807202 22 C 6.627508 7.217568 1.368473 7.980942 8.490259 23 C 2.357964 2.380152 8.592983 1.383376 1.382161 24 C 7.881475 7.711512 1.466544 9.225511 9.080088 25 C 4.523842 4.143234 7.337647 5.119464 4.774756 26 C 9.087284 9.062015 2.503305 10.448245 10.429215 27 C 8.078016 7.488769 2.473293 9.367074 8.854555 28 C 10.277141 10.048691 3.768772 11.628335 11.426183 29 C 9.392930 8.650075 3.749522 10.663393 10.002939 30 C 10.419189 9.869271 4.258906 11.731125 11.237917 31 C 11.761267 11.082826 5.685942 13.057198 12.439417 32 H 2.761576 3.824068 4.306197 3.977802 4.789461 33 H 4.117274 4.454049 3.617699 5.440107 5.704797 34 H 2.947993 4.202080 4.637329 4.235024 5.204263 35 H 4.566870 3.786221 4.039130 5.583876 4.947047 36 H 3.394635 2.931279 5.316824 4.169744 3.784816 37 H 4.567998 4.564958 4.303033 5.521076 5.514576 38 H 3.952277 2.851348 4.887861 4.999291 4.159762 39 H 3.342426 1.079659 6.515750 3.859713 2.143328 40 H 2.146653 3.858920 8.633357 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345659 4.694964 7.053605 4.010638 5.209776 43 H 7.539532 8.249238 2.209788 8.884452 9.510190 44 H 5.392097 4.657547 8.076722 5.859180 5.171165 45 H 9.207916 9.452210 2.733507 10.575135 10.796876 46 H 7.318972 6.535644 2.657482 8.560237 7.886856 47 H 11.204516 11.073742 4.641904 12.566116 12.451268 48 H 9.732078 8.733708 4.614226 10.944528 10.048976 21 22 23 24 25 21 C 0.000000 22 C 6.787786 0.000000 23 C 4.762307 8.797958 0.000000 24 C 7.878631 2.532866 9.734281 0.000000 25 C 2.085930 7.652768 5.207258 8.105151 0.000000 26 C 8.906080 3.021462 11.032093 1.398743 9.206085 27 C 8.104484 3.763969 9.682243 1.398495 7.992020 28 C 9.983182 4.400940 12.126408 2.417226 10.079504 29 C 9.272728 4.943522 10.907302 2.417659 8.979723 30 C 10.153797 5.204281 12.074622 2.792577 9.980323 31 C 11.406283 6.607970 13.338712 4.219633 11.089704 32 H 4.768568 4.223067 4.824141 5.677384 5.909249 33 H 3.240418 3.776880 6.089428 4.642069 3.879259 34 H 2.643291 4.396722 5.189311 5.919786 4.126104 35 H 6.313298 4.840965 5.711875 4.818358 6.491332 36 H 5.974593 5.788530 4.304068 6.340340 6.423941 37 H 6.864764 4.694059 5.912761 5.331791 7.509857 38 H 3.744705 5.587398 5.047729 5.585483 3.223570 39 H 4.672171 7.181948 3.363874 7.314771 4.223433 40 H 4.584991 8.497387 2.156068 9.953558 5.815347 41 H 5.639999 9.352900 2.136455 9.738874 5.285534 42 H 1.077141 6.814450 4.892899 8.220935 3.142381 43 H 7.503668 1.076251 9.764931 2.938961 8.436298 44 H 3.126614 8.501049 5.733568 8.715863 1.076988 45 H 9.008609 2.724171 11.278823 2.156087 9.527853 46 H 7.515379 4.023436 8.777897 2.138731 7.299385 47 H 10.822147 5.060440 13.114497 3.397066 10.976567 48 H 9.635799 5.881503 11.055448 3.397677 9.127381 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398775 1.397577 0.000000 31 C 3.709174 3.710022 2.447095 2.447446 1.427056 32 H 6.799905 6.114934 8.060056 7.489067 8.365823 33 H 5.695729 4.976596 6.799565 6.207718 7.024854 34 H 6.917473 6.425335 8.151080 7.736797 8.517323 35 H 6.166095 4.570930 7.090853 5.750987 6.917329 36 H 7.647260 6.265135 8.686710 7.492895 8.623337 37 H 6.512480 5.468109 7.586723 6.707424 7.675670 38 H 6.887036 5.273265 7.747555 6.349551 7.517241 39 H 8.693797 6.914033 9.572506 7.983125 9.260662 40 H 11.119440 10.201009 12.348097 11.524694 12.538558 41 H 11.113129 9.380829 12.035427 10.449431 11.737694 42 H 9.183007 8.602605 10.339716 9.826469 10.637140 43 H 2.913318 4.307052 4.246294 5.305729 5.284606 44 H 9.819664 8.462274 10.591228 9.341206 10.375251 45 H 1.080781 3.393615 2.125946 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762539 0.000000 33 H 8.341814 3.322680 0.000000 34 H 9.886269 2.565248 1.773227 0.000000 35 H 8.152811 3.051509 4.234181 4.681995 0.000000 36 H 9.891992 2.505140 4.715657 4.516766 1.771068 37 H 8.973399 2.479925 4.891434 4.823014 1.768440 38 H 8.688042 4.021711 2.538034 3.479887 3.448048 39 H 10.405978 4.269864 4.487346 4.652014 3.446339 40 H 13.891143 4.515129 6.118420 4.702038 6.468370 41 H 12.874687 5.757685 6.553064 6.206227 5.492560 42 H 11.936039 4.685963 3.633566 2.541751 6.704951 43 H 6.618125 5.157123 4.593341 5.157145 5.899022 44 H 11.396608 6.843619 4.766000 5.174035 7.100787 45 H 4.570969 6.836613 5.865822 6.895577 6.650222 46 H 4.586520 5.539872 4.525003 5.958799 3.686475 47 H 2.666466 8.938913 7.668195 8.969848 8.116803 48 H 2.667199 8.010815 6.718897 8.293379 5.949798 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789103 0.000000 39 H 3.046420 4.599171 2.390647 0.000000 40 H 4.994793 6.192348 5.970180 4.938494 0.000000 41 H 4.430768 6.196509 4.715910 2.495080 4.285202 42 H 6.209638 6.989636 4.556369 5.338321 4.225047 43 H 6.830802 5.667530 6.562423 8.233627 9.334860 44 H 7.100682 8.264437 3.741262 4.581366 6.583585 45 H 7.981697 6.759211 7.385326 9.195608 11.159102 46 H 5.409108 4.818936 4.404791 5.906555 9.444294 47 H 9.681141 8.514754 8.760337 10.623421 13.249257 48 H 7.713993 7.088242 6.465797 7.962775 11.861791 41 42 43 44 45 41 H 0.000000 42 H 6.128598 0.000000 43 H 10.391718 7.461004 0.000000 44 H 5.482544 4.154861 9.288136 0.000000 45 H 11.553768 9.165572 2.252272 10.218942 0.000000 46 H 8.366609 8.073704 4.772870 7.742183 4.281011 47 H 13.082161 11.133691 4.696165 11.496052 2.449881 48 H 10.389600 10.275753 6.323410 9.379297 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2934602608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2536362168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000000 -0.000004 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3287 2939. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000536 -0.000003490 -0.000002343 2 9 0.000000304 -0.000003633 -0.000001003 3 9 0.000000044 -0.000000320 -0.000001010 4 8 -0.000000252 0.000001802 0.000000385 5 7 -0.000001378 -0.000001705 0.000003434 6 7 0.000000408 0.000000069 -0.000001363 7 7 -0.000000752 -0.000000053 0.000003696 8 7 -0.000001004 -0.000002632 0.000005607 9 7 -0.000000822 0.000005448 0.000001017 10 6 -0.000000131 -0.000000775 0.000000171 11 6 0.000000542 -0.000000674 -0.000002134 12 6 -0.000000108 -0.000002299 0.000001441 13 6 0.000000214 -0.000000245 -0.000000595 14 6 0.000000787 0.000001144 -0.000003132 15 6 0.000000716 -0.000000962 -0.000001576 16 6 0.000000446 -0.000001917 -0.000000497 17 6 0.000000066 0.000001367 0.000000010 18 6 0.000000183 -0.000000470 -0.000001458 19 6 -0.000000117 -0.000002086 -0.000001143 20 6 0.000000011 0.000001374 -0.000000277 21 6 -0.000000663 -0.000003347 0.000003570 22 6 0.000000354 -0.000002622 -0.000001330 23 6 0.000000506 -0.000000245 -0.000000509 24 6 0.000000219 0.000000701 -0.000001090 25 6 -0.000001333 -0.000000728 0.000005018 26 6 0.000000194 -0.000000032 -0.000000860 27 6 -0.000000057 0.000002622 -0.000000210 28 6 -0.000000140 0.000001170 -0.000000325 29 6 -0.000000164 0.000003829 0.000000198 30 6 -0.000000437 0.000003203 -0.000000037 31 6 0.000000781 0.000004471 0.000000165 32 1 0.000000716 -0.000002009 -0.000002504 33 1 -0.000000295 -0.000001713 0.000001577 34 1 -0.000000125 -0.000003360 0.000000835 35 1 0.000000550 0.000002347 -0.000002707 36 1 0.000000727 0.000001307 -0.000003489 37 1 0.000001151 0.000000754 -0.000004692 38 1 -0.000000435 0.000001437 0.000001937 39 1 -0.000000150 0.000002592 0.000000316 40 1 0.000000516 -0.000003329 -0.000001308 41 1 -0.000000093 0.000002691 0.000000043 42 1 -0.000000630 -0.000004383 0.000002858 43 1 0.000000524 -0.000003421 -0.000001617 44 1 -0.000001653 0.000000448 0.000006347 45 1 0.000000327 -0.000001504 -0.000001156 46 1 -0.000000049 0.000003119 -0.000000333 47 1 0.000000207 0.000000705 -0.000000382 48 1 -0.000000243 0.000005355 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000110 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= -2.27D-11 DEPred=-4.03D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.33158761D-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: 0.49529 0.50471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 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-0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 0.00000 2.64104 R50 2.04163 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.499579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575595 2.602849 2 9 0 -3.555523 -0.939198 1.736264 3 9 0 -6.925955 -0.954093 -1.501483 4 8 0 -0.782203 0.310135 -1.217508 5 7 0 -2.177665 1.986196 0.806232 6 7 0 1.561674 -1.046288 0.238712 7 7 0 -1.968575 2.726225 -0.303390 8 7 0 -3.789732 3.459422 0.799822 9 7 0 8.652807 0.785391 -1.743778 10 6 0 -1.501966 -0.187021 -0.117406 11 6 0 -0.865044 -1.549574 0.272175 12 6 0 -1.371997 0.812382 1.051567 13 6 0 -2.968244 -0.396567 -0.486172 14 6 0 -0.773325 -2.476916 -0.936291 15 6 0 0.490031 -1.368821 0.889345 16 6 0 -3.929121 -0.765148 0.447855 17 6 0 -3.408108 -0.224613 -1.795767 18 6 0 2.653996 -0.937602 1.067526 19 6 0 -5.261121 -0.958814 0.142350 20 6 0 -4.735911 -0.409050 -2.155708 21 6 0 -3.272569 2.426765 1.439571 22 6 0 2.394063 -1.187722 2.387599 23 6 0 -5.639506 -0.773208 -1.175262 24 6 0 3.949910 -0.572971 0.485802 25 6 0 -2.960305 3.596859 -0.258804 26 6 0 5.119910 -0.547983 1.251933 27 6 0 4.023267 -0.240660 -0.870655 28 6 0 6.329639 -0.198286 0.684502 29 6 0 5.228534 0.109755 -1.449161 30 6 0 6.390545 0.133369 -0.673021 31 6 0 7.638638 0.493285 -1.263967 32 1 0 -1.521599 -1.989184 1.023957 33 1 0 -0.327891 1.109795 1.131719 34 1 0 -1.694873 0.379524 1.993345 35 1 0 -0.095316 -2.053749 -1.672940 36 1 0 -1.753104 -2.610048 -1.391959 37 1 0 -0.396279 -3.451825 -0.632659 38 1 0 -1.016350 1.248814 -1.307193 39 1 0 -2.679267 0.054709 -2.541712 40 1 0 -5.972494 -1.239943 0.903177 41 1 0 -5.070487 -0.274792 -3.173320 42 1 0 -3.641628 1.975393 2.345270 43 1 0 3.068413 -1.165624 3.226097 44 1 0 -3.080712 4.355178 -1.014024 45 1 0 5.090459 -0.809665 2.300143 46 1 0 3.118779 -0.260800 -1.459948 47 1 0 7.229063 -0.182774 1.282645 48 1 0 5.277268 0.366153 -2.497548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719018 4.673653 0.000000 4 O 4.524676 4.239919 6.278902 0.000000 5 N 4.943234 3.364726 6.042938 2.975234 0.000000 6 N 2.557740 5.332901 8.664677 3.074771 4.847751 7 N 5.856300 4.484854 6.289338 2.842637 1.350046 8 N 7.009574 4.503292 5.883113 4.799256 2.183849 9 N 9.330413 12.811254 15.677447 9.461619 11.191229 10 C 3.789584 2.866874 5.650109 1.405506 2.456124 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546220 2.881775 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153042 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979312 4.287149 16 C 5.207234 1.352726 3.580032 3.719242 3.281147 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245426 9.918445 4.311113 5.653478 19 C 6.516565 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588563 21 C 5.786592 3.390840 5.781628 4.212139 1.339416 22 C 1.711089 5.990290 10.101597 5.032796 5.785773 23 C 7.458878 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617697 11.062504 5.106274 6.648247 25 C 6.974705 4.991032 6.162937 4.057807 2.083522 26 C 4.695920 8.697745 12.363215 6.455187 7.737914 27 C 4.961598 8.045002 10.990560 4.849353 6.798706 28 C 6.066681 9.968530 13.455874 7.379324 8.784133 29 C 6.276376 9.402494 12.201070 6.018535 7.966154 30 C 6.750103 10.289769 13.386490 7.195556 8.890185 31 C 8.173335 11.677442 14.638261 8.422960 10.142697 32 H 2.790244 2.397227 6.054446 3.295108 4.035030 33 H 3.243313 3.870589 7.397826 2.522840 2.072603 34 H 3.182731 2.295024 6.430907 3.338766 2.055169 35 H 4.383061 4.983767 6.920713 2.503433 5.177222 36 H 4.821981 3.978220 5.432547 3.082296 5.112509 37 H 3.909378 4.680376 7.044870 3.826660 5.900493 38 H 5.133777 4.527409 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897561 40 H 6.933896 2.574146 2.602535 5.817144 4.981776 41 H 8.296693 5.180788 2.588291 4.749391 5.414547 42 H 5.646896 2.978782 5.845186 4.862384 2.124133 43 H 2.443596 6.793188 11.058126 6.062238 6.581113 44 H 7.928742 5.984977 6.573573 4.656923 3.121043 45 H 4.426279 8.665318 12.604262 6.936568 7.929327 46 H 4.887390 7.431171 10.068717 3.949988 6.183598 47 H 6.765479 10.820594 14.446828 8.406790 9.665296 48 H 7.096327 9.881665 12.314782 6.193450 8.313575 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892902 12.978332 0.000000 10 C 3.201726 2.956233 4.401332 10.330057 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566765 2.419630 3.593833 10.407275 1.543436 13 C 4.633331 3.283988 4.146959 11.748507 1.526391 14 C 2.979857 5.376046 6.881345 10.007329 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501964 4.074039 4.241497 12.865160 2.558287 17 C 5.432585 3.606506 4.522702 12.103242 2.540017 18 C 1.375469 6.055676 7.805582 6.845280 4.386281 19 C 6.824036 4.961759 4.702985 14.149103 3.846347 20 C 6.767488 4.573749 4.959384 13.448202 3.829148 21 C 6.072402 2.197268 1.320271 12.451603 3.520098 22 C 2.308807 6.449265 7.896600 7.754568 4.738723 23 C 7.343766 5.146059 5.023722 14.388282 4.310675 24 C 2.447193 6.821729 8.732746 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040509 4.057647 26 C 3.733091 7.961538 9.779847 4.820117 6.771604 27 C 2.817654 6.710170 8.804775 4.821593 5.576600 28 C 4.863263 8.853759 10.760752 3.501610 7.872561 29 C 4.198954 7.743196 9.879641 3.502703 6.867406 30 C 5.053796 8.759819 10.810640 2.586403 7.918528 31 C 6.446536 9.909959 11.986026 1.159346 9.237318 32 H 3.318469 4.919016 5.906096 10.903080 2.133281 33 H 3.002767 2.713712 4.197052 9.435393 2.149534 34 H 3.964439 3.294982 3.911355 11.009328 2.193959 35 H 2.723051 5.313466 7.082254 9.197575 2.807672 36 H 4.011507 5.450433 6.766847 10.951519 2.749294 37 H 3.221719 6.383482 7.831530 10.053584 3.485251 38 H 3.782000 2.024129 4.125282 9.690096 1.926924 39 H 5.189271 3.556989 4.898067 11.383607 2.705870 40 H 7.565890 5.763476 5.182583 15.000259 4.704876 41 H 7.498182 5.183093 5.600942 13.838221 4.699006 42 H 6.375146 3.221530 2.147717 13.011131 3.913945 43 H 3.347980 7.278394 8.620441 7.726032 5.746742 44 H 7.231662 2.096506 2.143625 12.286228 4.891619 45 H 4.093630 8.313295 9.966637 5.620304 7.049276 46 H 2.434546 6.011749 8.165423 5.639197 4.812395 47 H 5.827071 9.776213 11.615187 3.481900 8.842569 48 H 4.825738 7.930102 10.131705 3.483991 7.206184 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389912 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468625 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495274 24 C 4.917639 5.528290 6.988327 5.287372 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154758 26 C 6.146770 6.635932 8.274187 6.575661 4.716039 27 C 5.187958 5.823463 7.003811 5.292678 4.105375 28 C 7.332084 7.776335 9.373389 7.633559 5.959290 29 C 6.545843 7.093260 8.268668 6.555624 5.487094 30 C 7.507947 7.980748 9.375643 7.629150 6.285987 31 C 8.879505 9.308870 10.672523 8.926958 7.694594 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085616 2.893405 4.194195 3.008211 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752026 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155587 5.039705 3.415712 5.652000 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754557 6.230478 5.511269 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334677 6.778888 8.536796 6.902042 4.844269 46 H 4.531229 5.256092 6.165917 4.509308 3.695565 47 H 8.270657 8.661523 10.351788 8.615392 6.853900 48 H 7.004953 7.550368 8.521493 6.865146 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742100 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185162 6.825069 4.135126 4.807207 22 C 6.627505 7.217569 1.368473 7.980938 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881466 7.711507 1.466544 9.225504 9.080085 25 C 4.523834 4.143240 7.337634 5.119457 4.774760 26 C 9.087280 9.062016 2.503306 10.448242 10.429215 27 C 8.077997 7.488753 2.473293 9.367059 8.854543 28 C 10.277134 10.048688 3.768772 11.628330 11.426181 29 C 9.392910 8.650059 3.749522 10.663377 10.002926 30 C 10.419175 9.869261 4.258906 11.731114 11.237910 31 C 11.761251 11.082815 5.685943 13.057186 12.439408 32 H 2.761579 3.824064 4.306196 3.977803 4.789456 33 H 4.117273 4.454049 3.617680 5.440106 5.704797 34 H 2.947995 4.202085 4.637308 4.235027 5.204267 35 H 4.566873 3.786214 4.039141 5.583879 4.947042 36 H 3.394646 2.931279 5.316830 4.169755 3.784818 37 H 4.568010 4.564957 4.303037 5.521090 5.514578 38 H 3.952274 2.851350 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345654 4.694970 7.053584 4.010634 5.209782 43 H 7.539529 8.249239 2.209788 8.884448 9.510190 44 H 5.392089 4.657553 8.076711 5.859173 5.171170 45 H 9.207919 9.452216 2.733507 10.575137 10.796881 46 H 7.318946 6.535621 2.657481 8.560217 7.886839 47 H 11.204513 11.073743 4.641905 12.566114 12.451269 48 H 9.732052 8.733685 4.614226 10.944507 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762307 8.797956 0.000000 24 C 7.878598 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207255 8.105121 0.000000 26 C 8.906068 3.021465 11.032091 1.398743 9.206080 27 C 8.104415 3.763968 9.682231 1.398495 7.991946 28 C 9.983157 4.400942 12.126405 2.417226 10.079484 29 C 9.272651 4.943521 10.907288 2.417659 8.979639 30 C 10.153743 5.204282 12.074613 2.792577 9.980268 31 C 11.406222 6.607972 13.338703 4.219633 11.089640 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642035 3.879259 34 H 2.643291 4.396714 5.189315 5.919756 4.126104 35 H 6.313293 4.840970 5.711875 4.818374 6.491326 36 H 5.974598 5.788528 4.304075 6.340350 6.423945 37 H 6.864766 4.694052 5.912769 5.331802 7.509857 38 H 3.744704 5.587407 5.047728 5.585470 3.223569 39 H 4.672181 7.181951 3.363874 7.314767 4.223445 40 H 4.584982 8.497382 2.156068 9.953550 5.815337 41 H 5.640007 9.352901 2.136455 9.738873 5.285542 42 H 1.077141 6.814444 4.892900 8.220902 3.142381 43 H 7.503666 1.076251 9.764928 2.938961 8.436304 44 H 3.126614 8.501056 5.733566 8.715835 1.076988 45 H 9.008624 2.724175 11.278826 2.156086 9.527878 46 H 7.515288 4.023433 8.777880 2.138731 7.299284 47 H 10.822135 5.060442 13.114496 3.397066 10.976562 48 H 9.635701 5.881501 11.055430 3.397676 9.127269 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365823 33 H 5.695719 4.976526 6.799543 6.207646 7.024805 34 H 6.917459 6.425283 8.151057 7.736743 8.517282 35 H 6.166101 4.570961 7.090862 5.751017 6.917349 36 H 7.647261 6.265160 8.686715 7.492921 8.623354 37 H 6.512475 5.468145 7.586726 6.707462 7.675691 38 H 6.887038 5.273219 7.747548 6.349503 7.517213 39 H 8.693799 6.914018 9.572505 7.983108 9.260653 40 H 11.119436 10.200994 12.348090 11.524677 12.538545 41 H 11.113131 9.380821 12.035427 10.449422 11.737689 42 H 9.182992 8.602539 10.339690 9.826397 10.637088 43 H 2.913322 4.307050 4.246297 5.305728 5.284607 44 H 9.819662 8.462199 10.591210 9.341121 10.375195 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341761 3.322683 0.000000 34 H 9.886226 2.565251 1.773227 0.000000 35 H 8.152833 3.051509 4.234172 4.681992 0.000000 36 H 9.892011 2.505137 4.715656 4.516770 1.771068 37 H 8.973424 2.479928 4.891429 4.823016 1.768440 38 H 8.688009 4.021712 2.538030 3.479887 3.448043 39 H 10.405967 4.269858 4.487346 4.652019 3.446326 40 H 13.891130 4.515131 6.118418 4.702039 6.468375 41 H 12.874681 5.757679 6.553064 6.206232 5.492554 42 H 11.935981 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593346 5.157137 5.899027 44 H 11.396542 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865838 6.895580 6.650217 46 H 4.586521 5.539874 4.524909 5.958733 3.686521 47 H 2.666466 8.938911 7.668186 8.969834 8.116808 48 H 2.667199 8.010818 6.718808 8.293313 5.949837 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994805 6.192365 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715912 2.495081 4.285203 42 H 6.209643 6.989638 4.556368 5.338330 4.225039 43 H 6.830800 5.667522 6.562433 8.233630 9.334853 44 H 7.100687 8.264437 3.741262 4.581379 6.583574 45 H 7.981688 6.759188 7.385345 9.195616 11.159102 46 H 5.409144 4.818992 4.404721 5.906531 9.444274 47 H 9.681141 8.514748 8.760340 10.623424 13.249253 48 H 7.714028 7.088293 6.465730 7.962751 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482553 4.154861 9.288145 0.000000 45 H 11.553774 9.165583 2.252280 10.218970 0.000000 46 H 8.366596 8.073620 4.772867 7.742080 4.281010 47 H 13.082165 11.133678 4.696170 11.496051 2.449882 48 H 10.389586 10.275662 6.323408 9.379179 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945336882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547096358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000639 -0.000003383 -0.000002068 2 9 0.000000377 -0.000003675 -0.000000996 3 9 0.000000182 -0.000000302 -0.000000925 4 8 -0.000000192 0.000001447 0.000000606 5 7 -0.000000661 -0.000001928 0.000002987 6 7 0.000000509 0.000000200 -0.000001400 7 7 -0.000000959 -0.000000296 0.000004138 8 7 -0.000001267 -0.000002446 0.000005136 9 7 -0.000000461 0.000005395 0.000000917 10 6 -0.000000070 -0.000000378 0.000000034 11 6 0.000000460 -0.000000686 -0.000002087 12 6 -0.000000287 -0.000001977 0.000001314 13 6 0.000000079 -0.000000370 -0.000000297 14 6 0.000000768 0.000001050 -0.000003295 15 6 0.000000409 -0.000001085 -0.000001735 16 6 0.000000274 -0.000001959 -0.000000891 17 6 0.000000017 0.000001344 0.000000058 18 6 0.000000392 -0.000000545 -0.000001261 19 6 0.000000291 -0.000002038 -0.000000987 20 6 -0.000000005 0.000001385 -0.000000251 21 6 -0.000000744 -0.000003097 0.000003612 22 6 0.000000498 -0.000002506 -0.000001712 23 6 0.000000247 -0.000000311 -0.000000627 24 6 0.000000231 0.000000666 -0.000000735 25 6 -0.000001302 -0.000000655 0.000005348 26 6 0.000000026 0.000000020 -0.000000917 27 6 -0.000000113 0.000002530 -0.000000176 28 6 -0.000000050 0.000001155 -0.000000087 29 6 -0.000000352 0.000003815 -0.000000111 30 6 -0.000000196 0.000003113 0.000000161 31 6 0.000000236 0.000004563 0.000000273 32 1 0.000000703 -0.000001974 -0.000002568 33 1 -0.000000369 -0.000001705 0.000001705 34 1 -0.000000078 -0.000003365 0.000000749 35 1 0.000000602 0.000002311 -0.000002730 36 1 0.000000812 0.000001341 -0.000003445 37 1 0.000001137 0.000000742 -0.000004679 38 1 -0.000000511 0.000001505 0.000001929 39 1 -0.000000174 0.000002647 0.000000321 40 1 0.000000442 -0.000003346 -0.000001349 41 1 -0.000000082 0.000002704 -0.000000038 42 1 -0.000000634 -0.000004557 0.000003087 43 1 0.000000468 -0.000003469 -0.000001660 44 1 -0.000001597 0.000000375 0.000006368 45 1 0.000000362 -0.000001420 -0.000001256 46 1 0.000000020 0.000003109 -0.000000387 47 1 0.000000145 0.000000739 -0.000000417 48 1 -0.000000224 0.000005319 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000061 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= 2.82D-11 DEPred=-3.50D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.05440997D-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: 0.52532 0.47468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 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 3.29597 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 -0.00000 0.00000 0.00000 2.49524 R13 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-0.00000 0.00000 -0.00000 3.13802 D97 3.13978 0.00000 -0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 -0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.582876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575585 2.602847 2 9 0 -3.555523 -0.939208 1.736261 3 9 0 -6.925954 -0.954096 -1.501487 4 8 0 -0.782205 0.310144 -1.217505 5 7 0 -2.177672 1.986195 0.806240 6 7 0 1.561676 -1.046286 0.238709 7 7 0 -1.968583 2.726229 -0.303379 8 7 0 -3.789742 3.459417 0.799835 9 7 0 8.652817 0.785370 -1.743780 10 6 0 -1.501967 -0.187017 -0.117406 11 6 0 -0.865043 -1.549570 0.272171 12 6 0 -1.372002 0.812382 1.051571 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773321 -2.476908 -0.936298 15 6 0 0.490032 -1.368816 0.889341 16 6 0 -3.929121 -0.765153 0.447852 17 6 0 -3.408109 -0.224606 -1.795766 18 6 0 2.653998 -0.937597 1.067524 19 6 0 -5.261121 -0.958821 0.142347 20 6 0 -4.735912 -0.409044 -2.155709 21 6 0 -3.272578 2.426759 1.439579 22 6 0 2.394062 -1.187714 2.387597 23 6 0 -5.639506 -0.773210 -1.175265 24 6 0 3.949913 -0.572971 0.485800 25 6 0 -2.960315 3.596861 -0.258790 26 6 0 5.119908 -0.547959 1.251938 27 6 0 4.023277 -0.240687 -0.870664 28 6 0 6.329638 -0.198268 0.684507 29 6 0 5.228545 0.109721 -1.449170 30 6 0 6.390552 0.133358 -0.673023 31 6 0 7.638646 0.493268 -1.263969 32 1 0 -1.521597 -1.989184 1.023951 33 1 0 -0.327896 1.109797 1.131725 34 1 0 -1.694877 0.379520 1.993347 35 1 0 -0.095314 -2.053737 -1.672946 36 1 0 -1.753101 -2.610040 -1.391966 37 1 0 -0.396274 -3.451817 -0.632669 38 1 0 -1.016353 1.248823 -1.307187 39 1 0 -2.679269 0.054722 -2.541711 40 1 0 -5.972492 -1.239956 0.903172 41 1 0 -5.070487 -0.274782 -3.173320 42 1 0 -3.641636 1.975383 2.345277 43 1 0 3.068412 -1.165615 3.226095 44 1 0 -3.080724 4.355182 -1.014008 45 1 0 5.090452 -0.809618 2.300153 46 1 0 3.118793 -0.260845 -1.459961 47 1 0 7.229059 -0.182739 1.282655 48 1 0 5.277284 0.366097 -2.497562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524672 4.239919 6.278902 0.000000 5 N 4.943226 3.364728 6.042938 2.975234 0.000000 6 N 2.557740 5.332903 8.664678 3.074775 4.847758 7 N 5.856293 4.484856 6.289338 2.842637 1.350046 8 N 7.009567 4.503294 5.883112 4.799257 2.183849 9 N 9.330414 12.811261 15.677454 9.461629 11.191250 10 C 3.789581 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123265 6.343114 2.384226 3.809181 12 C 3.546213 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153040 6.363433 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979311 4.287150 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311114 5.653483 19 C 6.516563 2.334526 2.339633 4.849759 4.315267 20 C 7.348906 4.101441 2.349760 4.126652 4.588562 21 C 5.786585 3.390843 5.781627 4.212139 1.339416 22 C 1.711089 5.990289 10.101597 5.032794 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617700 11.062506 5.106278 6.648256 25 C 6.974697 4.991034 6.162937 4.057808 2.083522 26 C 4.695919 8.697744 12.363215 6.455185 7.737910 27 C 4.961598 8.045011 10.990566 4.849368 6.798734 28 C 6.066681 9.968531 13.455875 7.379325 8.784135 29 C 6.276376 9.402503 12.201077 6.018550 7.966183 30 C 6.750103 10.289774 13.386495 7.195564 8.890202 31 C 8.173335 11.677448 14.638267 8.422970 10.142717 32 H 2.790244 2.397226 6.054446 3.295108 4.035030 33 H 3.243306 3.870589 7.397826 2.522840 2.072603 34 H 3.182724 2.295025 6.430907 3.338766 2.055169 35 H 4.383063 4.983765 6.920712 2.503434 5.177222 36 H 4.821984 3.978217 5.432546 3.082297 5.112509 37 H 3.909383 4.680373 7.044869 3.826660 5.900493 38 H 5.133771 4.527410 6.309833 0.971590 2.521696 39 H 6.389511 4.478477 4.487106 2.327577 3.897559 40 H 6.933894 2.574146 2.602535 5.817144 4.981777 41 H 8.296691 5.180788 2.588292 4.749392 5.414545 42 H 5.646890 2.978784 5.845185 4.862384 2.124133 43 H 2.443595 6.793187 11.058125 6.062236 6.581110 44 H 7.928735 5.984980 6.573574 4.656923 3.121043 45 H 4.426278 8.665313 12.604259 6.936561 7.929311 46 H 4.887391 7.431185 10.068727 3.950012 6.183639 47 H 6.765478 10.820592 14.446828 8.406788 9.665290 48 H 7.096328 9.881678 12.314792 6.193470 8.313615 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892926 12.978358 0.000000 10 C 3.201729 2.956234 4.401332 10.330066 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566771 2.419630 3.593833 10.407291 1.543436 13 C 4.633333 3.283988 4.146959 11.748516 1.526391 14 C 2.979855 5.376046 6.881345 10.007325 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074040 4.241499 12.865167 2.558287 17 C 5.432588 3.606505 4.522700 12.103251 2.540017 18 C 1.375469 6.055679 7.805587 6.845281 4.386282 19 C 6.824038 4.961761 4.702986 14.149110 3.846347 20 C 6.767490 4.573748 4.959382 13.448210 3.829148 21 C 6.072409 2.197268 1.320271 12.451625 3.520098 22 C 2.308807 6.449262 7.896598 7.754569 4.738721 23 C 7.343767 5.146059 5.023721 14.388289 4.310675 24 C 2.447194 6.821739 8.732756 5.378979 5.498710 25 C 6.500363 1.320424 1.351861 12.040536 4.057647 26 C 3.733092 7.961534 9.779843 4.820118 6.771603 27 C 2.817654 6.710201 8.804806 4.821594 5.576612 28 C 4.863264 8.853761 10.760754 3.501610 7.872562 29 C 4.198954 7.743229 9.879675 3.502704 6.867418 30 C 5.053796 8.759838 10.810660 2.586403 7.918536 31 C 6.446537 9.909980 11.986050 1.159346 9.237327 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002775 2.713711 4.197052 9.435411 2.149534 34 H 3.964444 3.294982 3.911355 11.009342 2.193959 35 H 2.723049 5.313466 7.082254 9.197572 2.807672 36 H 4.011505 5.450433 6.766847 10.951516 2.749294 37 H 3.221715 6.383482 7.831530 10.053574 3.485251 38 H 3.782004 2.024129 4.125282 9.690111 1.926924 39 H 5.189274 3.556986 4.898064 11.383616 2.705870 40 H 7.565891 5.763478 5.182585 15.000265 4.704876 41 H 7.498184 5.183091 5.600938 13.838229 4.699006 42 H 6.375152 3.221530 2.147717 13.011152 3.913944 43 H 3.347980 7.278390 8.620438 7.726032 5.746740 44 H 7.231669 2.096506 2.143625 12.286256 4.891619 45 H 4.093632 8.313277 9.966617 5.620305 7.049270 46 H 2.434545 6.011795 8.165469 5.639197 4.812414 47 H 5.827072 9.776207 11.615180 3.481900 8.842568 48 H 4.825738 7.930148 10.131753 3.483992 7.206200 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389915 5.858012 4.258086 2.213695 19 C 4.437492 4.369107 2.443040 4.858848 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431078 5.994750 5.372745 22 C 3.902273 4.468623 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528298 6.988330 5.287370 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154758 26 C 6.146771 6.635930 8.274186 6.575665 4.716040 27 C 5.187958 5.823485 7.003821 5.292669 4.105376 28 C 7.332085 7.776337 9.373390 7.633561 5.959290 29 C 6.545843 7.093282 8.268679 6.555615 5.487095 30 C 7.507948 7.980760 9.375650 7.629147 6.285988 31 C 8.879507 9.308885 10.672531 8.926954 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008212 35 H 2.151777 4.155426 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752026 3.734431 39 H 3.712559 3.898034 2.124242 3.552342 4.882935 40 H 5.155586 5.039705 3.415712 5.651998 6.463824 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754557 6.230478 5.511270 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009793 45 H 6.334678 6.778875 8.536792 6.902051 4.844270 46 H 4.531229 5.256124 6.165931 4.509291 3.695566 47 H 8.270658 8.661519 10.351787 8.615397 6.853901 48 H 7.004953 7.550398 8.521507 6.865133 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742101 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185160 6.825073 4.135127 4.807205 22 C 6.627504 7.217569 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711510 1.466544 9.225507 9.080087 25 C 4.523836 4.143238 7.337638 5.119459 4.774758 26 C 9.087279 9.062015 2.503305 10.448241 10.429215 27 C 8.078006 7.488763 2.473293 9.367067 8.854551 28 C 10.277135 10.048690 3.768772 11.628331 11.426183 29 C 9.392919 8.650069 3.749522 10.663385 10.002935 30 C 10.419181 9.869267 4.258907 11.731119 11.237916 31 C 11.761258 11.082822 5.685944 13.057192 12.439415 32 H 2.761578 3.824065 4.306196 3.977802 4.789457 33 H 4.117273 4.454048 3.617684 5.440106 5.704796 34 H 2.947995 4.202084 4.637312 4.235027 5.204266 35 H 4.566871 3.786214 4.039141 5.583877 4.947042 36 H 3.394644 2.931280 5.316829 4.169753 3.784818 37 H 4.568009 4.564958 4.303035 5.521088 5.514579 38 H 3.952275 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694968 7.053588 4.010634 5.209780 43 H 7.539528 8.249238 2.209788 8.884446 9.510189 44 H 5.392091 4.657551 8.076715 5.859174 5.171168 45 H 9.207914 9.452213 2.733507 10.575133 10.796878 46 H 7.318959 6.535635 2.657482 8.560228 7.886850 47 H 11.204512 11.073743 4.641905 12.566113 12.451269 48 H 9.732065 8.733699 4.614226 10.944519 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878607 2.532867 9.734279 0.000000 25 C 2.085930 7.652769 5.207255 8.105131 0.000000 26 C 8.906064 3.021463 11.032091 1.398743 9.206076 27 C 8.104443 3.763969 9.682238 1.398494 7.991978 28 C 9.983159 4.400941 12.126406 2.417226 10.079486 29 C 9.272681 4.943522 10.907296 2.417659 8.979675 30 C 10.153761 5.204282 12.074618 2.792578 9.980288 31 C 11.406243 6.607972 13.338709 4.219634 11.089664 32 H 4.768567 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776881 6.089427 4.642044 3.879258 34 H 2.643291 4.396713 5.189314 5.919763 4.126104 35 H 6.313293 4.840971 5.711874 4.818372 6.491327 36 H 5.974597 5.788529 4.304074 6.340349 6.423945 37 H 6.864765 4.694054 5.912769 5.331798 7.509857 38 H 3.744704 5.587404 5.047728 5.585475 3.223570 39 H 4.672178 7.181950 3.363874 7.314770 4.223442 40 H 4.584984 8.497381 2.156068 9.953552 5.815339 41 H 5.640004 9.352901 2.136455 9.738875 5.285539 42 H 1.077141 6.814442 4.892899 8.220911 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436300 44 H 3.126614 8.501053 5.733566 8.715845 1.076988 45 H 9.008606 2.724173 11.278823 2.156086 9.527858 46 H 7.515329 4.023435 8.777891 2.138731 7.299332 47 H 10.822130 5.060441 13.114496 3.397067 10.976555 48 H 9.635743 5.881502 11.055442 3.397677 9.127320 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695716 4.976553 6.799545 6.207673 7.024820 34 H 6.917456 6.425302 8.151059 7.736762 8.517294 35 H 6.166105 4.570951 7.090865 5.751008 6.917347 36 H 7.647264 6.265152 8.686718 7.492913 8.623352 37 H 6.512479 5.468128 7.586727 6.707444 7.675683 38 H 6.887035 5.273241 7.747549 6.349525 7.517225 39 H 8.693799 6.914028 9.572507 7.983119 9.260660 40 H 11.119435 10.201001 12.348091 11.524685 12.538550 41 H 11.113131 9.380828 12.035429 10.449431 11.737695 42 H 9.182989 8.602565 10.339692 9.826425 10.637104 43 H 2.913320 4.307051 4.246296 5.305729 5.284607 44 H 9.819657 8.462233 10.591212 9.341158 10.375217 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341778 3.322683 0.000000 34 H 9.886239 2.565251 1.773227 0.000000 35 H 8.152830 3.051509 4.234173 4.681992 0.000000 36 H 9.892008 2.505137 4.715657 4.516770 1.771068 37 H 8.973415 2.479927 4.891430 4.823016 1.768440 38 H 8.688024 4.021712 2.538030 3.479886 3.448043 39 H 10.405975 4.269860 4.487345 4.652018 3.446328 40 H 13.891136 4.515130 6.118418 4.702039 6.468373 41 H 12.874689 5.757681 6.553064 6.206231 5.492555 42 H 11.936000 4.685963 3.633568 2.541751 6.704947 43 H 6.618128 5.157120 4.593343 5.157135 5.899028 44 H 11.396568 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836611 5.865822 6.895569 6.650226 46 H 4.586521 5.539873 4.524949 5.958760 3.686503 47 H 2.666467 8.938912 7.668181 8.969831 8.116813 48 H 2.667200 8.010816 6.718843 8.293339 5.949823 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046417 4.599165 2.390652 0.000000 40 H 4.994802 6.192362 5.970178 4.938494 0.000000 41 H 4.430769 6.196510 4.715912 2.495081 4.285203 42 H 6.209642 6.989638 4.556368 5.338328 4.225040 43 H 6.830801 5.667524 6.562429 8.233629 9.334852 44 H 7.100687 8.264438 3.741262 4.581376 6.583576 45 H 7.981696 6.759202 7.385333 9.195612 11.159098 46 H 5.409130 4.818963 4.404755 5.906546 9.444285 47 H 9.681146 8.514754 8.760336 10.623424 13.249252 48 H 7.714016 7.088268 6.465761 7.962766 11.861781 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391718 7.460995 0.000000 44 H 5.482550 4.154861 9.288141 0.000000 45 H 11.553772 9.165567 2.252276 10.218950 0.000000 46 H 8.366606 8.073657 4.772869 7.742130 4.281010 47 H 13.082165 11.133672 4.696167 11.496043 2.449882 48 H 10.389598 10.275700 6.323409 9.379233 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941694292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543453788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1448 413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000602 -0.000003397 -0.000002169 2 9 0.000000377 -0.000003660 -0.000001010 3 9 0.000000243 -0.000000290 -0.000000901 4 8 -0.000000195 0.000001462 0.000000593 5 7 -0.000000775 -0.000001927 0.000003133 6 7 0.000000232 0.000000167 -0.000001359 7 7 -0.000001007 -0.000000148 0.000003951 8 7 -0.000001203 -0.000002482 0.000005182 9 7 -0.000000437 0.000005432 0.000000897 10 6 0.000000065 -0.000000383 -0.000000043 11 6 0.000000578 -0.000000721 -0.000001980 12 6 -0.000000255 -0.000002041 0.000001352 13 6 0.000000134 -0.000000323 -0.000000351 14 6 0.000000788 0.000001078 -0.000003283 15 6 0.000000505 -0.000001042 -0.000001804 16 6 0.000000263 -0.000001996 -0.000000660 17 6 -0.000000078 0.000001341 -0.000000097 18 6 0.000000311 -0.000000572 -0.000001332 19 6 0.000000203 -0.000002029 -0.000001028 20 6 0.000000026 0.000001372 -0.000000208 21 6 -0.000000796 -0.000003118 0.000003678 22 6 0.000000460 -0.000002543 -0.000001538 23 6 0.000000206 -0.000000291 -0.000000726 24 6 0.000000169 0.000000691 -0.000000913 25 6 -0.000001231 -0.000000665 0.000005256 26 6 0.000000279 0.000000016 -0.000000821 27 6 0.000000067 0.000002634 -0.000000398 28 6 0.000000102 0.000001251 -0.000000496 29 6 -0.000000073 0.000003847 0.000000143 30 6 -0.000000216 0.000003149 0.000000053 31 6 -0.000000233 0.000004397 0.000000524 32 1 0.000000687 -0.000001971 -0.000002573 33 1 -0.000000362 -0.000001698 0.000001693 34 1 -0.000000093 -0.000003365 0.000000758 35 1 0.000000589 0.000002304 -0.000002726 36 1 0.000000792 0.000001336 -0.000003457 37 1 0.000001130 0.000000749 -0.000004685 38 1 -0.000000519 0.000001466 0.000001947 39 1 -0.000000161 0.000002624 0.000000342 40 1 0.000000439 -0.000003334 -0.000001332 41 1 -0.000000069 0.000002690 -0.000000010 42 1 -0.000000616 -0.000004541 0.000003066 43 1 0.000000534 -0.000003464 -0.000001597 44 1 -0.000001596 0.000000337 0.000006403 45 1 0.000000343 -0.000001494 -0.000001174 46 1 -0.000000014 0.000003132 -0.000000347 47 1 0.000000075 0.000000688 -0.000000423 48 1 -0.000000267 0.000005333 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001937 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 0.000000029 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= -4.87D-11 DEPred=-1.58D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.28250996D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000028 0.000004 NO Predicted change in Energy=-6.976288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575608 2.602848 2 9 0 -3.555522 -0.939186 1.736268 3 9 0 -6.925958 -0.954085 -1.501475 4 8 0 -0.782202 0.310125 -1.217513 5 7 0 -2.177656 1.986195 0.806225 6 7 0 1.561672 -1.046292 0.238713 7 7 0 -1.968566 2.726221 -0.303400 8 7 0 -3.789719 3.459426 0.799813 9 7 0 8.652799 0.785416 -1.743773 10 6 0 -1.501965 -0.187026 -0.117409 11 6 0 -0.865046 -1.549579 0.272175 12 6 0 -1.371991 0.812380 1.051561 13 6 0 -2.968244 -0.396569 -0.486172 14 6 0 -0.773330 -2.476925 -0.936288 15 6 0 0.490029 -1.368828 0.889345 16 6 0 -3.929121 -0.765141 0.447859 17 6 0 -3.408108 -0.224620 -1.795767 18 6 0 2.653994 -0.937607 1.067527 19 6 0 -5.261122 -0.958805 0.142357 20 6 0 -4.735913 -0.409054 -2.155705 21 6 0 -3.272558 2.426769 1.439564 22 6 0 2.394061 -1.187733 2.387599 23 6 0 -5.639508 -0.773204 -1.175256 24 6 0 3.949907 -0.572971 0.485803 25 6 0 -2.960294 3.596858 -0.258815 26 6 0 5.119909 -0.547996 1.251931 27 6 0 4.023261 -0.240642 -0.870649 28 6 0 6.329637 -0.198292 0.684502 29 6 0 5.228526 0.109779 -1.449154 30 6 0 6.390540 0.133381 -0.673017 31 6 0 7.638632 0.493303 -1.263962 32 1 0 -1.521602 -1.989186 1.023959 33 1 0 -0.327883 1.109790 1.131709 34 1 0 -1.694866 0.379526 1.993342 35 1 0 -0.095324 -2.053759 -1.672940 36 1 0 -1.753111 -2.610058 -1.391953 37 1 0 -0.396283 -3.451833 -0.632655 38 1 0 -1.016346 1.248805 -1.307200 39 1 0 -2.679268 0.054695 -2.541715 40 1 0 -5.972494 -1.239928 0.903186 41 1 0 -5.070490 -0.274800 -3.173317 42 1 0 -3.641616 1.975401 2.345265 43 1 0 3.068412 -1.165636 3.226097 44 1 0 -3.080701 4.355175 -1.014037 45 1 0 5.090461 -0.809694 2.300137 46 1 0 3.118771 -0.260773 -1.459939 47 1 0 7.229064 -0.182791 1.282642 48 1 0 5.277257 0.366192 -2.497537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524681 4.239918 6.278901 0.000000 5 N 4.943239 3.364722 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664676 3.074770 4.847744 7 N 5.856307 4.484851 6.289338 2.842636 1.350046 8 N 7.009579 4.503286 5.883111 4.799256 2.183849 9 N 9.330414 12.811246 15.677443 9.461611 11.191207 10 C 3.789587 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343114 2.384226 3.809180 12 C 3.546224 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363435 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287147 16 C 5.207234 1.352726 3.580033 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311113 5.653472 19 C 6.516565 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786597 3.390835 5.781627 4.212138 1.339416 22 C 1.711089 5.990288 10.101596 5.032799 5.785772 23 C 7.458877 3.584344 1.339436 4.976827 4.850254 24 C 3.972557 7.617692 11.062503 5.106271 6.648235 25 C 6.974711 4.991027 6.162936 4.057807 2.083522 26 C 4.695920 8.697742 12.363215 6.455188 7.737909 27 C 4.961597 8.044994 10.990557 4.849344 6.798682 28 C 6.066682 9.968526 13.455873 7.379323 8.784124 29 C 6.276375 9.402485 12.201066 6.018525 7.966128 30 C 6.750103 10.289762 13.386487 7.195550 8.890166 31 C 8.173335 11.677435 14.638259 8.422954 10.142677 32 H 2.790242 2.397231 6.054446 3.295109 4.035031 33 H 3.243322 3.870587 7.397826 2.522838 2.072603 34 H 3.182734 2.295023 6.430909 3.338766 2.055169 35 H 4.383061 4.983768 6.920712 2.503431 5.177219 36 H 4.821978 3.978224 5.432549 3.082299 5.112511 37 H 3.909372 4.680382 7.044874 3.826659 5.900493 38 H 5.133781 4.527407 6.309832 0.971590 2.521695 39 H 6.389514 4.478478 4.487105 2.327577 3.897564 40 H 6.933895 2.574146 2.602535 5.817144 4.981773 41 H 8.296692 5.180788 2.588291 4.749391 5.414549 42 H 5.646900 2.978776 5.845186 4.862384 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581113 44 H 7.928749 5.984972 6.573571 4.656922 3.121043 45 H 4.426280 8.665318 12.604262 6.936572 7.929331 46 H 4.887389 7.431162 10.068713 3.949973 6.183567 47 H 6.765479 10.820591 14.446828 8.406790 9.665291 48 H 7.096326 9.881655 12.314777 6.193436 8.313542 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018099 2.251947 0.000000 9 N 7.587456 10.892878 12.978305 0.000000 10 C 3.201723 2.956234 4.401332 10.330049 0.000000 11 C 2.478584 4.453259 5.824280 10.005280 1.553703 12 C 3.566758 2.419630 3.593833 10.407258 1.543436 13 C 4.633329 3.283988 4.146959 11.748501 1.526391 14 C 2.979861 5.376045 6.881345 10.007337 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525519 16 C 5.501962 4.074036 4.241494 12.865153 2.558287 17 C 5.432584 3.606508 4.522704 12.103237 2.540016 18 C 1.375468 6.055671 7.805576 6.845281 4.386279 19 C 6.824035 4.961758 4.702982 14.149098 3.846347 20 C 6.767488 4.573750 4.959386 13.448199 3.829148 21 C 6.072395 2.197268 1.320271 12.451578 3.520098 22 C 2.308807 6.449266 7.896599 7.754569 4.738723 23 C 7.343765 5.146059 5.023721 14.388278 4.310674 24 C 2.447193 6.821718 8.732734 5.378979 5.498702 25 C 6.500350 1.320424 1.351861 12.040482 4.057647 26 C 3.733090 7.961535 9.779842 4.820118 6.771603 27 C 2.817654 6.710144 8.804748 4.821593 5.576590 28 C 4.863263 8.853751 10.760742 3.501611 7.872558 29 C 4.198954 7.743168 9.879611 3.502703 6.867397 30 C 5.053796 8.759800 10.810618 2.586403 7.918522 31 C 6.446536 9.909937 11.986002 1.159346 9.237312 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002757 2.713711 4.197052 9.435373 2.149533 34 H 3.964431 3.294983 3.911355 11.009311 2.193960 35 H 2.723058 5.313463 7.082251 9.197585 2.807670 36 H 4.011511 5.450435 6.766849 10.951528 2.749295 37 H 3.221722 6.383481 7.831530 10.053593 3.485251 38 H 3.781996 2.024128 4.125281 9.690082 1.926925 39 H 5.189270 3.556993 4.898071 11.383602 2.705870 40 H 7.565889 5.763473 5.182578 15.000253 4.704875 41 H 7.498181 5.183095 5.600944 13.838219 4.699006 42 H 6.375139 3.221530 2.147716 13.011108 3.913944 43 H 3.347980 7.278396 8.620441 7.726033 5.746743 44 H 7.231657 2.096506 2.143625 12.286200 4.891619 45 H 4.093629 8.313301 9.966642 5.620305 7.049278 46 H 2.434546 6.011714 8.165389 5.639197 4.812382 47 H 5.827071 9.776210 11.615181 3.481901 8.842568 48 H 4.825738 7.930065 10.131667 3.483991 7.206171 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847737 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389905 5.858009 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792730 2.523679 3.431079 5.994750 5.372742 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495273 24 C 4.917639 5.528280 6.988324 5.287376 3.573092 25 C 5.581920 3.463107 3.999901 6.490964 6.154757 26 C 6.146770 6.635928 8.274186 6.575663 4.716039 27 C 5.187958 5.823443 7.003804 5.292688 4.105375 28 C 7.332084 7.776327 9.373387 7.633562 5.959290 29 C 6.545843 7.093239 8.268661 6.555634 5.487094 30 C 7.507947 7.980733 9.375638 7.629157 6.285987 31 C 8.879506 9.308855 10.672518 8.926966 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893407 4.194195 3.008208 35 H 2.151777 4.155423 3.522552 1.086930 2.716077 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752026 3.734432 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652003 6.463824 41 H 5.584106 5.719305 3.413945 5.321582 6.972912 42 H 4.942927 2.859631 3.754558 6.230478 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782296 7.211629 7.009792 45 H 6.334677 6.778890 8.536798 6.902040 4.844269 46 H 4.531229 5.256066 6.165907 4.509322 3.695565 47 H 8.270657 8.661518 10.351787 8.615393 6.853900 48 H 7.004953 7.550343 8.521484 6.865159 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614464 6.742099 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185164 6.825062 4.135124 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711505 1.466544 9.225502 9.080083 25 C 4.523831 4.143242 7.337628 5.119454 4.774761 26 C 9.087279 9.062015 2.503306 10.448241 10.429215 27 C 8.077991 7.488748 2.473293 9.367054 8.854539 28 C 10.277131 10.048687 3.768772 11.628328 11.426180 29 C 9.392903 8.650053 3.749522 10.663371 10.002922 30 C 10.419170 9.869257 4.258906 11.731110 11.237907 31 C 11.761246 11.082811 5.685944 13.057182 12.439406 32 H 2.761580 3.824062 4.306196 3.977803 4.789455 33 H 4.117272 4.454049 3.617672 5.440106 5.704796 34 H 2.947996 4.202087 4.637301 4.235028 5.204269 35 H 4.566873 3.786209 4.039147 5.583879 4.947038 36 H 3.394649 2.931279 5.316833 4.169759 3.784818 37 H 4.568015 4.564956 4.303039 5.521095 5.514579 38 H 3.952273 2.851352 4.887855 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345651 4.694972 7.053577 4.010632 5.209783 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392086 4.657555 8.076706 5.859169 5.171171 45 H 9.207919 9.452218 2.733507 10.575137 10.796883 46 H 7.318938 6.535613 2.657481 8.560211 7.886833 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732043 8.733677 4.614226 10.944501 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878585 2.532867 9.734274 0.000000 25 C 2.085930 7.652773 5.207254 8.105110 0.000000 26 C 8.906062 3.021465 11.032091 1.398743 9.206077 27 C 8.104390 3.763968 9.682226 1.398494 7.991919 28 C 9.983147 4.400942 12.126403 2.417226 10.079475 29 C 9.272624 4.943521 10.907284 2.417659 8.979609 30 C 10.153723 5.204283 12.074610 2.792577 9.980247 31 C 11.406200 6.607973 13.338699 4.219634 11.089616 32 H 4.768568 4.223063 4.824138 5.677384 5.909249 33 H 3.240419 3.776884 6.089426 4.642022 3.879259 34 H 2.643291 4.396710 5.189316 5.919745 4.126104 35 H 6.313290 4.840973 5.711873 4.818381 6.491323 36 H 5.974599 5.788528 4.304077 6.340355 6.423947 37 H 6.864766 4.694050 5.912773 5.331806 7.509857 38 H 3.744703 5.587409 5.047728 5.585464 3.223568 39 H 4.672185 7.181952 3.363874 7.314765 4.223449 40 H 4.584978 8.497380 2.156069 9.953546 5.815332 41 H 5.640009 9.352901 2.136454 9.738872 5.285545 42 H 1.077141 6.814441 4.892900 8.220889 3.142381 43 H 7.503664 1.076251 9.764926 2.938961 8.436305 44 H 3.126614 8.501058 5.733564 8.715825 1.076988 45 H 9.008627 2.724176 11.278827 2.156086 9.527885 46 H 7.515256 4.023432 8.777874 2.138731 7.299249 47 H 10.822129 5.060443 13.114496 3.397067 10.976559 48 H 9.635667 5.881501 11.055425 3.397676 9.127230 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695713 4.976500 6.799533 6.207620 7.024786 34 H 6.917452 6.425264 8.151048 7.736723 8.517267 35 H 6.166105 4.570974 7.090868 5.751030 6.917359 36 H 7.647263 6.265170 8.686719 7.492932 8.623362 37 H 6.512474 5.468158 7.586727 6.707475 7.675699 38 H 6.887037 5.273203 7.747544 6.349485 7.517202 39 H 8.693800 6.914013 9.572505 7.983102 9.260650 40 H 11.119434 10.200989 12.348087 11.524672 12.538541 41 H 11.113132 9.380818 12.035427 10.449419 11.737688 42 H 9.182986 8.602516 10.339679 9.826371 10.637068 43 H 2.913323 4.307050 4.246298 5.305727 5.284607 44 H 9.819659 8.462173 10.591202 9.341090 10.375174 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341742 3.322684 0.000000 34 H 9.886210 2.565253 1.773228 0.000000 35 H 8.152843 3.051509 4.234169 4.681991 0.000000 36 H 9.892020 2.505136 4.715656 4.516772 1.771068 37 H 8.973433 2.479929 4.891427 4.823017 1.768440 38 H 8.687997 4.021712 2.538027 3.479886 3.448040 39 H 10.405964 4.269856 4.487346 4.652021 3.446319 40 H 13.891126 4.515132 6.118417 4.702040 6.468376 41 H 12.874680 5.757678 6.553064 6.206234 5.492550 42 H 11.935959 4.685964 3.633569 2.541752 6.704946 43 H 6.618128 5.157119 4.593348 5.157133 5.899030 44 H 11.396517 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836608 5.865842 6.895580 6.650219 46 H 4.586522 5.539875 4.524876 5.958710 3.686539 47 H 2.666467 8.938911 7.668181 8.969828 8.116812 48 H 2.667199 8.010819 6.718777 8.293290 5.949852 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046413 4.599160 2.390656 0.000000 40 H 4.994809 6.192372 5.970176 4.938495 0.000000 41 H 4.430767 6.196508 4.715914 2.495081 4.285203 42 H 6.209645 6.989640 4.556367 5.338333 4.225035 43 H 6.830800 5.667520 6.562435 8.233632 9.334850 44 H 7.100689 8.264437 3.741261 4.581383 6.583569 45 H 7.981686 6.759181 7.385350 9.195618 11.159102 46 H 5.409158 4.819011 4.404696 5.906523 9.444268 47 H 9.681144 8.514746 8.760339 10.623424 13.249251 48 H 7.714042 7.088311 6.465706 7.962743 11.861764 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482555 4.154860 9.288147 0.000000 45 H 11.553776 9.165585 2.252283 10.218978 0.000000 46 H 8.366591 8.073591 4.772865 7.742044 4.281010 47 H 13.082166 11.133671 4.696171 11.496048 2.449883 48 H 10.389582 10.275631 6.323407 9.379138 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949638363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551397796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1299 384. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000711 -0.000003358 -0.000001918 2 9 0.000000357 -0.000003672 -0.000001119 3 9 0.000000276 -0.000000286 -0.000000874 4 8 -0.000000160 0.000001285 0.000000701 5 7 -0.000000595 -0.000001896 0.000003025 6 7 0.000000517 0.000000310 -0.000001499 7 7 -0.000000949 -0.000000410 0.000004116 8 7 -0.000001257 -0.000002516 0.000005193 9 7 -0.000000134 0.000005447 0.000000796 10 6 0.000000019 -0.000000165 -0.000000169 11 6 0.000000390 -0.000000714 -0.000002030 12 6 -0.000000337 -0.000001812 0.000001289 13 6 -0.000000063 -0.000000427 -0.000000091 14 6 0.000000768 0.000000983 -0.000003374 15 6 0.000000360 -0.000001156 -0.000001787 16 6 0.000000182 -0.000002014 -0.000000915 17 6 0.000000015 0.000001328 0.000000042 18 6 0.000000348 -0.000000644 -0.000001170 19 6 0.000000597 -0.000001989 -0.000000851 20 6 0.000000024 0.000001402 -0.000000274 21 6 -0.000000881 -0.000003050 0.000003643 22 6 0.000000498 -0.000002475 -0.000001777 23 6 0.000000003 -0.000000358 -0.000000706 24 6 0.000000253 0.000000679 -0.000000660 25 6 -0.000001304 -0.000000591 0.000005379 26 6 0.000000146 0.000000029 -0.000000844 27 6 0.000000008 0.000002583 -0.000000389 28 6 0.000000085 0.000001244 -0.000000411 29 6 -0.000000080 0.000003838 0.000000008 30 6 0.000000132 0.000003158 0.000000038 31 6 -0.000000846 0.000004346 0.000000724 32 1 0.000000697 -0.000001949 -0.000002604 33 1 -0.000000371 -0.000001698 0.000001769 34 1 -0.000000056 -0.000003392 0.000000702 35 1 0.000000637 0.000002307 -0.000002746 36 1 0.000000856 0.000001364 -0.000003411 37 1 0.000001130 0.000000741 -0.000004671 38 1 -0.000000561 0.000001502 0.000001930 39 1 -0.000000160 0.000002665 0.000000322 40 1 0.000000396 -0.000003340 -0.000001377 41 1 -0.000000080 0.000002701 -0.000000086 42 1 -0.000000571 -0.000004574 0.000003053 43 1 0.000000453 -0.000003486 -0.000001672 44 1 -0.000001558 0.000000360 0.000006353 45 1 0.000000347 -0.000001420 -0.000001275 46 1 0.000000006 0.000003108 -0.000000373 47 1 0.000000034 0.000000716 -0.000000425 48 1 -0.000000281 0.000005293 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000064 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= 3.96D-11 DEPred=-6.98D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.68212123D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006369 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.789827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575558 2.602843 2 9 0 -3.555523 -0.939233 1.736252 3 9 0 -6.925951 -0.954109 -1.501498 4 8 0 -0.782208 0.310168 -1.217498 5 7 0 -2.177692 1.986195 0.806260 6 7 0 1.561681 -1.046278 0.238702 7 7 0 -1.968608 2.726238 -0.303354 8 7 0 -3.789771 3.459407 0.799866 9 7 0 8.652841 0.785310 -1.743784 10 6 0 -1.501970 -0.187005 -0.117404 11 6 0 -0.865038 -1.549558 0.272162 12 6 0 -1.372014 0.812385 1.051581 13 6 0 -2.968247 -0.396559 -0.486174 14 6 0 -0.773311 -2.476886 -0.936314 15 6 0 0.490035 -1.368802 0.889335 16 6 0 -3.929121 -0.765166 0.447845 17 6 0 -3.408111 -0.224588 -1.795767 18 6 0 2.654002 -0.937585 1.067518 19 6 0 -5.261118 -0.958841 0.142336 20 6 0 -4.735912 -0.409032 -2.155712 21 6 0 -3.272600 2.426748 1.439603 22 6 0 2.394063 -1.187691 2.387593 23 6 0 -5.639505 -0.773217 -1.175274 24 6 0 3.949920 -0.572970 0.485795 25 6 0 -2.960344 3.596864 -0.258758 26 6 0 5.119905 -0.547910 1.251947 27 6 0 4.023299 -0.240749 -0.870683 28 6 0 6.329639 -0.198233 0.684516 29 6 0 5.228571 0.109645 -1.449190 30 6 0 6.390567 0.133329 -0.673029 31 6 0 7.638666 0.493223 -1.263975 32 1 0 -1.521591 -1.989181 1.023939 33 1 0 -0.327911 1.109807 1.131742 34 1 0 -1.694889 0.379512 1.993352 35 1 0 -0.095299 -2.053710 -1.672955 36 1 0 -1.753088 -2.610015 -1.391987 37 1 0 -0.396265 -3.451798 -0.632690 38 1 0 -1.016364 1.248846 -1.307175 39 1 0 -2.679273 0.054754 -2.541707 40 1 0 -5.972489 -1.239990 0.903157 41 1 0 -5.070487 -0.274761 -3.173323 42 1 0 -3.641653 1.975362 2.345298 43 1 0 3.068412 -1.165592 3.226092 44 1 0 -3.080757 4.355190 -1.013970 45 1 0 5.090437 -0.809516 2.300175 46 1 0 3.118823 -0.260942 -1.459992 47 1 0 7.229051 -0.182665 1.282676 48 1 0 5.277322 0.365972 -2.497593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429454 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524662 4.239919 6.278903 0.000000 5 N 4.943209 3.364734 6.042937 2.975237 0.000000 6 N 2.557741 5.332906 8.664680 3.074781 4.847775 7 N 5.856276 4.484860 6.289336 2.842639 1.350045 8 N 7.009549 4.503302 5.883114 4.799260 2.183849 9 N 9.330412 12.811278 15.677469 9.461654 11.191304 10 C 3.789573 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123261 6.343114 2.384225 3.809181 12 C 3.546198 2.881779 6.362777 2.397668 1.444689 13 C 4.969315 2.361899 4.123732 2.411029 2.823629 14 C 3.953808 4.153034 6.363432 2.801217 4.992789 15 C 1.744156 4.155519 7.802878 2.979310 4.287152 16 C 5.207226 1.352726 3.580032 3.719243 3.281150 17 C 6.196123 3.606606 3.604718 2.741482 3.629329 18 C 2.534165 6.245430 9.918448 4.311116 5.653495 19 C 6.516559 2.334525 2.339633 4.849759 4.315269 20 C 7.348904 4.101441 2.349761 4.126654 4.588560 21 C 5.786568 3.390852 5.781630 4.212143 1.339416 22 C 1.711089 5.990288 10.101596 5.032788 5.785767 23 C 7.458874 3.584344 1.339436 4.976830 4.850255 24 C 3.972557 7.617707 11.062512 5.106288 6.648282 25 C 6.974680 4.991040 6.162937 4.057811 2.083522 26 C 4.695917 8.697742 12.363215 6.455183 7.737909 27 C 4.961600 8.045031 10.990582 4.849401 6.798801 28 C 6.066679 9.968533 13.455879 7.379329 8.784146 29 C 6.276378 9.402525 12.201095 6.018584 7.966255 30 C 6.750103 10.289788 13.386506 7.195584 8.890246 31 C 8.173334 11.677463 14.638280 8.422991 10.142766 32 H 2.790248 2.397219 6.054445 3.295107 4.035030 33 H 3.243286 3.870591 7.397826 2.522843 2.072603 34 H 3.182710 2.295026 6.430904 3.338765 2.055168 35 H 4.383065 4.983763 6.920717 2.503438 5.177228 36 H 4.821992 3.978211 5.432544 3.082292 5.112506 37 H 3.909399 4.680361 7.044862 3.826662 5.900493 38 H 5.133760 4.527412 6.309833 0.971590 2.521700 39 H 6.389508 4.478477 4.487106 2.327578 3.897554 40 H 6.933890 2.574146 2.602533 5.817145 4.981781 41 H 8.296690 5.180789 2.588293 4.749393 5.414542 42 H 5.646872 2.978796 5.845190 4.862387 2.124133 43 H 2.443594 6.793186 11.058125 6.062230 6.581106 44 H 7.928718 5.984985 6.573572 4.656926 3.121042 45 H 4.426275 8.665302 12.604254 6.936547 7.929280 46 H 4.887395 7.431214 10.068748 3.950065 6.183736 47 H 6.765475 10.820590 14.446828 8.406785 9.665286 48 H 7.096330 9.881708 12.314816 6.193518 8.313711 6 7 8 9 10 6 N 0.000000 7 N 5.195059 0.000000 8 N 7.018130 2.251947 0.000000 9 N 7.587458 10.892989 12.978426 0.000000 10 C 3.201737 2.956232 4.401334 10.330087 0.000000 11 C 2.478584 4.453258 5.824282 10.005282 1.553703 12 C 3.566787 2.419629 3.593833 10.407330 1.543436 13 C 4.633338 3.283986 4.146961 11.748535 1.526392 14 C 2.979847 5.376046 6.881347 10.007311 2.538723 15 C 1.294515 4.923087 6.452624 8.843354 2.525521 16 C 5.501969 4.074041 4.241504 12.865184 2.558288 17 C 5.432593 3.606499 4.522698 12.103271 2.540017 18 C 1.375469 6.055692 7.805600 6.845280 4.386287 19 C 6.824040 4.961761 4.702991 14.149126 3.846347 20 C 6.767495 4.573743 4.959380 13.448229 3.829148 21 C 6.072425 2.197268 1.320270 12.451683 3.520100 22 C 2.308807 6.449258 7.896594 7.754567 4.738719 23 C 7.343770 5.146057 5.023724 14.388306 4.310675 24 C 2.447195 6.821767 8.732784 5.378978 5.498720 25 C 6.500380 1.320424 1.351861 12.040607 4.057647 26 C 3.733094 7.961533 9.779841 4.820116 6.771602 27 C 2.817655 6.710277 8.804882 4.821593 5.576640 28 C 4.863266 8.853775 10.760767 3.501609 7.872567 29 C 4.198955 7.743312 9.879760 3.502704 6.867448 30 C 5.053797 8.759888 10.810712 2.586403 7.918553 31 C 6.446537 9.910038 11.986111 1.159346 9.237346 32 H 3.318468 4.919014 5.906095 10.903080 2.133281 33 H 3.002795 2.713713 4.197051 9.435457 2.149535 34 H 3.964458 3.294982 3.911354 11.009377 2.193958 35 H 2.723038 5.313472 7.082261 9.197554 2.807677 36 H 4.011498 5.450428 6.766845 10.951500 2.749291 37 H 3.221708 6.383482 7.831530 10.053553 3.485251 38 H 3.782016 2.024132 4.125286 9.690151 1.926924 39 H 5.189281 3.556978 4.898059 11.383637 2.705870 40 H 7.565893 5.763479 5.182593 15.000280 4.704876 41 H 7.498187 5.183085 5.600935 13.838247 4.699006 42 H 6.375166 3.221529 2.147717 13.011203 3.913946 43 H 3.347980 7.278386 8.620433 7.726030 5.746737 44 H 7.231686 2.096506 2.143625 12.286334 4.891619 45 H 4.093635 8.313245 9.966581 5.620302 7.049258 46 H 2.434544 6.011906 8.165576 5.639196 4.812457 47 H 5.827074 9.776203 11.615173 3.481898 8.842567 48 H 4.825738 7.930261 10.131868 3.483992 7.206239 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524717 0.000000 14 C 1.526030 3.889663 3.057471 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167765 3.064630 1.389799 3.847729 4.481989 17 C 3.535405 3.650807 1.392152 3.571229 4.869758 18 C 3.659337 4.389927 5.858016 4.258082 2.213695 19 C 4.437490 4.369107 2.443040 4.858844 5.813935 20 C 4.709462 4.805664 2.431492 4.633051 6.124051 21 C 4.792732 2.523679 3.431081 5.994752 5.372748 22 C 3.902273 4.468620 6.135046 4.768924 2.429588 23 C 5.049089 5.067987 2.784304 5.161340 6.495274 24 C 4.917640 5.528319 6.988339 5.287362 3.573093 25 C 5.581921 3.463106 3.999901 6.490966 6.154760 26 C 6.146773 6.635929 8.274187 6.575669 4.716041 27 C 5.187959 5.823538 7.003844 5.292644 4.105377 28 C 7.332087 7.776346 9.373395 7.633561 5.959292 29 C 6.545844 7.093337 8.268704 6.555590 5.487096 30 C 7.507950 7.980794 9.375665 7.629134 6.285989 31 C 8.879507 9.308921 10.672548 8.926940 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845980 1.088594 3.443569 4.164085 2.621316 34 H 2.715227 1.085615 2.893402 4.194194 3.008214 35 H 2.151778 4.155430 3.522559 1.086930 2.716071 36 H 2.163931 4.222448 2.682628 1.088726 3.431711 37 H 2.158014 4.687442 3.996378 1.088487 2.727812 38 H 3.216872 2.425018 2.681650 3.752025 3.734431 39 H 3.712563 3.898032 2.124242 3.552349 4.882937 40 H 5.155583 5.039707 3.415712 5.651992 6.463823 41 H 5.584109 5.719301 3.413945 5.321588 6.972914 42 H 4.942928 2.859629 3.754560 6.230480 5.511271 43 H 4.934082 5.325249 7.128364 5.814116 3.485650 44 H 6.436582 4.442721 4.782296 7.211630 7.009794 45 H 6.334681 6.778852 8.536783 6.902067 4.844272 46 H 4.531230 5.256201 6.165966 4.509252 3.695567 47 H 8.270660 8.661516 10.351786 8.615403 6.853902 48 H 7.004954 7.550470 8.521541 6.865099 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742105 0.000000 19 C 1.380240 2.780109 7.969036 0.000000 20 C 2.748865 1.388033 8.079568 2.420570 0.000000 21 C 3.406306 4.185160 6.825085 4.135133 4.807206 22 C 6.627503 7.217568 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592984 1.383376 1.382161 24 C 7.881476 7.711518 1.466544 9.225513 9.080095 25 C 4.523839 4.143234 7.337651 5.119461 4.774755 26 C 9.087279 9.062017 2.503305 10.448241 10.429216 27 C 8.078026 7.488785 2.473294 9.367084 8.854569 28 C 10.277139 10.048695 3.768772 11.628334 11.426188 29 C 9.392941 8.650093 3.749522 10.663404 10.002956 30 C 10.419194 9.869283 4.258907 11.731131 11.237929 31 C 11.761273 11.082839 5.685943 13.057206 12.439431 32 H 2.761575 3.824066 4.306196 3.977799 4.789458 33 H 4.117274 4.454049 3.617698 5.440107 5.704797 34 H 2.947994 4.202081 4.637323 4.235025 5.204264 35 H 4.566872 3.786224 4.039131 5.583879 4.947050 36 H 3.394638 2.931280 5.316825 4.169748 3.784817 37 H 4.567999 4.564959 4.303033 5.521078 5.514577 38 H 3.952276 2.851347 4.887866 4.999290 4.159761 39 H 3.342426 1.079659 6.515755 3.859713 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402395 41 H 3.828326 2.159554 8.836957 3.390856 1.079584 42 H 3.345663 4.694970 7.053599 4.010643 5.209783 43 H 7.539526 8.249236 2.209788 8.884445 9.510188 44 H 5.392094 4.657546 8.076728 5.859176 5.171163 45 H 9.207905 9.452206 2.733507 10.575125 10.796873 46 H 7.318989 6.535666 2.657483 8.560253 7.886877 47 H 11.204510 11.073743 4.641905 12.566112 12.451270 48 H 9.732094 8.733731 4.614227 10.944545 10.048998 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878633 2.532866 9.734285 0.000000 25 C 2.085930 7.652765 5.207255 8.105160 0.000000 26 C 8.906062 3.021461 11.032092 1.398743 9.206074 27 C 8.104511 3.763971 9.682255 1.398495 7.992058 28 C 9.983170 4.400939 12.126410 2.417226 10.079500 29 C 9.272756 4.943523 10.907316 2.417659 8.979764 30 C 10.153806 5.204282 12.074630 2.792577 9.980343 31 C 11.406295 6.607971 13.338723 4.219633 11.089727 32 H 4.768568 4.223066 4.824139 5.677384 5.909249 33 H 3.240418 3.776877 6.089427 4.642071 3.879259 34 H 2.643290 4.396713 5.189312 5.919783 4.126103 35 H 6.313300 4.840967 5.711879 4.818359 6.491334 36 H 5.974597 5.788531 4.304071 6.340340 6.423941 37 H 6.864766 4.694062 5.912762 5.331789 7.509858 38 H 3.744708 5.587399 5.047728 5.585493 3.223573 39 H 4.672175 7.181950 3.363874 7.314780 4.223435 40 H 4.584992 8.497381 2.156068 9.953558 5.815344 41 H 5.640003 9.352900 2.136455 9.738882 5.285534 42 H 1.077141 6.814438 4.892905 8.220933 3.142381 43 H 7.503658 1.076251 9.764926 2.938960 8.436295 44 H 3.126614 8.501048 5.733565 8.715875 1.076988 45 H 9.008573 2.724168 11.278817 2.156087 9.527823 46 H 7.515426 4.023438 8.777915 2.138731 7.299446 47 H 10.822123 5.060438 13.114496 3.397066 10.976550 48 H 9.635843 5.881504 11.055468 3.397677 9.127441 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365823 33 H 5.695715 4.976619 6.799556 6.207739 7.024860 34 H 6.917457 6.425348 8.151068 7.736810 8.517324 35 H 6.166103 4.570921 7.090860 5.750979 6.917330 36 H 7.647267 6.265128 8.686716 7.492889 8.623338 37 H 6.512491 5.468091 7.586732 6.707408 7.675666 38 H 6.887033 5.273293 7.747557 6.349580 7.517257 39 H 8.693801 6.914052 9.572513 7.983145 9.260676 40 H 11.119434 10.201018 12.348094 11.524703 12.538561 41 H 11.113133 9.380845 12.035434 10.449450 11.737708 42 H 9.182985 8.602626 10.339700 9.826490 10.637144 43 H 2.913315 4.307054 4.246292 5.305730 5.284605 44 H 9.819655 8.462317 10.591227 9.341253 10.375275 45 H 1.080781 3.393615 2.125945 3.862858 3.379236 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862276 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341821 3.322682 0.000000 34 H 9.886271 2.565249 1.773227 0.000000 35 H 8.152812 3.051509 4.234179 4.681994 0.000000 36 H 9.891992 2.505140 4.715656 4.516767 1.771068 37 H 8.973395 2.479925 4.891434 4.823014 1.768440 38 H 8.688059 4.021711 2.538034 3.479887 3.448047 39 H 10.405994 4.269863 4.487345 4.652015 3.446341 40 H 13.891149 4.515127 6.118420 4.702039 6.468373 41 H 12.874703 5.757683 6.553064 6.206228 5.492565 42 H 11.936045 4.685964 3.633565 2.541750 6.704954 43 H 6.618126 5.157122 4.593338 5.157134 5.899023 44 H 11.396636 6.843619 4.766000 5.174035 7.100790 45 H 4.570969 6.836615 5.865793 6.895548 6.650236 46 H 4.586520 5.539870 4.525043 5.958825 3.686455 47 H 2.666466 8.938914 7.668178 8.969829 8.116814 48 H 2.667199 8.010814 6.718928 8.293401 5.949785 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789103 0.000000 39 H 3.046419 4.599171 2.390646 0.000000 40 H 4.994797 6.192350 5.970179 4.938494 0.000000 41 H 4.430769 6.196510 4.715909 2.495081 4.285203 42 H 6.209643 6.989637 4.556372 5.338327 4.225051 43 H 6.830803 5.667532 6.562424 8.233628 9.334852 44 H 7.100682 8.264438 3.741265 4.581367 6.583580 45 H 7.981710 6.759234 7.385313 9.195606 11.159091 46 H 5.409092 4.818903 4.404837 5.906580 9.444308 47 H 9.681151 8.514769 8.760333 10.623425 13.249251 48 H 7.713982 7.088216 6.465837 7.962801 11.861806 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391717 7.460990 0.000000 44 H 5.482542 4.154861 9.288135 0.000000 45 H 11.553767 9.165532 2.252265 10.218912 0.000000 46 H 8.366630 8.073743 4.772873 7.742249 4.281011 47 H 13.082166 11.133664 4.696161 11.496038 2.449881 48 H 10.389625 10.275789 6.323412 9.379365 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896760 0.0622116 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2931794599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2533554189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3408 2659. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000448 -0.000003494 -0.000002470 2 9 0.000000367 -0.000003680 -0.000000782 3 9 0.000000067 -0.000000322 -0.000000994 4 8 -0.000000268 0.000001793 0.000000413 5 7 -0.000000699 -0.000001918 0.000002922 6 7 0.000000121 -0.000000016 -0.000001167 7 7 -0.000001140 0.000000039 0.000004032 8 7 -0.000001069 -0.000002098 0.000004999 9 7 -0.000000739 0.000005465 0.000000982 10 6 -0.000000144 -0.000000793 0.000000301 11 6 0.000000727 -0.000000632 -0.000001956 12 6 -0.000000135 -0.000002215 0.000001413 13 6 0.000000388 -0.000000188 -0.000000773 14 6 0.000000791 0.000001166 -0.000003109 15 6 0.000000633 -0.000000941 -0.000001763 16 6 0.000000439 -0.000001894 -0.000000592 17 6 -0.000000066 0.000001352 -0.000000040 18 6 0.000000367 -0.000000447 -0.000001453 19 6 -0.000000354 -0.000002106 -0.000001269 20 6 -0.000000024 0.000001340 -0.000000147 21 6 -0.000000661 -0.000003412 0.000003640 22 6 0.000000439 -0.000002581 -0.000001412 23 6 0.000000679 -0.000000189 -0.000000612 24 6 0.000000040 0.000000667 -0.000001093 25 6 -0.000001301 -0.000000908 0.000005212 26 6 0.000000338 0.000000014 -0.000000917 27 6 -0.000000048 0.000002629 -0.000000239 28 6 -0.000000040 0.000001229 -0.000000517 29 6 -0.000000050 0.000003838 0.000000255 30 6 -0.000000327 0.000003193 0.000000076 31 6 0.000000463 0.000004392 0.000000294 32 1 0.000000734 -0.000002004 -0.000002544 33 1 -0.000000376 -0.000001724 0.000001591 34 1 -0.000000132 -0.000003365 0.000000857 35 1 0.000000548 0.000002326 -0.000002724 36 1 0.000000725 0.000001301 -0.000003504 37 1 0.000001143 0.000000756 -0.000004709 38 1 -0.000000432 0.000001462 0.000001923 39 1 -0.000000175 0.000002582 0.000000347 40 1 0.000000515 -0.000003333 -0.000001275 41 1 -0.000000074 0.000002684 0.000000088 42 1 -0.000000777 -0.000004546 0.000003199 43 1 0.000000579 -0.000003420 -0.000001552 44 1 -0.000001644 0.000000351 0.000006450 45 1 0.000000318 -0.000001532 -0.000001077 46 1 -0.000000048 0.000003129 -0.000000344 47 1 0.000000118 0.000000688 -0.000000413 48 1 -0.000000264 0.000005359 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006450 RMS 0.000001944 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 0.000000106 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= -7.73D-12 DEPred=-3.79D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.41208412D-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: 0.45342 0.54658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003490 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 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0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00001 -0.00000 0.00001 0.00984 D103 0.00298 -0.00000 0.00000 -0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 -0.00000 0.00000 -3.13166 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D107 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 0.00000 -0.00000 3.13275 D112 -0.00530 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 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 0.000035 0.000004 NO Predicted change in Energy=-4.026207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575587 2.602846 2 9 0 -3.555524 -0.939208 1.736261 3 9 0 -6.925954 -0.954093 -1.501487 4 8 0 -0.782204 0.310144 -1.217504 5 7 0 -2.177671 1.986194 0.806241 6 7 0 1.561676 -1.046287 0.238709 7 7 0 -1.968582 2.726228 -0.303378 8 7 0 -3.789741 3.459417 0.799836 9 7 0 8.652815 0.785372 -1.743779 10 6 0 -1.501967 -0.187018 -0.117405 11 6 0 -0.865043 -1.549571 0.272170 12 6 0 -1.372001 0.812381 1.051571 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773322 -2.476909 -0.936299 15 6 0 0.490032 -1.368818 0.889341 16 6 0 -3.929121 -0.765152 0.447852 17 6 0 -3.408109 -0.224605 -1.795766 18 6 0 2.653998 -0.937598 1.067523 19 6 0 -5.261121 -0.958820 0.142346 20 6 0 -4.735912 -0.409043 -2.155709 21 6 0 -3.272577 2.426759 1.439580 22 6 0 2.394062 -1.187715 2.387597 23 6 0 -5.639506 -0.773208 -1.175265 24 6 0 3.949912 -0.572971 0.485799 25 6 0 -2.960313 3.596861 -0.258789 26 6 0 5.119907 -0.547955 1.251938 27 6 0 4.023277 -0.240692 -0.870665 28 6 0 6.329637 -0.198263 0.684508 29 6 0 5.228545 0.109718 -1.449171 30 6 0 6.390551 0.133359 -0.673023 31 6 0 7.638645 0.493270 -1.263969 32 1 0 -1.521597 -1.989185 1.023951 33 1 0 -0.327896 1.109795 1.131726 34 1 0 -1.694877 0.379519 1.993348 35 1 0 -0.095315 -2.053737 -1.672947 36 1 0 -1.753102 -2.610041 -1.391966 37 1 0 -0.396274 -3.451818 -0.632670 38 1 0 -1.016353 1.248823 -1.307186 39 1 0 -2.679268 0.054722 -2.541711 40 1 0 -5.972493 -1.239955 0.903171 41 1 0 -5.070487 -0.274780 -3.173320 42 1 0 -3.641635 1.975383 2.345278 43 1 0 3.068412 -1.165617 3.226095 44 1 0 -3.080721 4.355182 -1.014007 45 1 0 5.090450 -0.809610 2.300155 46 1 0 3.118794 -0.260853 -1.459963 47 1 0 7.229057 -0.182729 1.282657 48 1 0 5.277285 0.366090 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524672 4.239919 6.278902 0.000000 5 N 4.943226 3.364728 6.042937 2.975234 0.000000 6 N 2.557740 5.332903 8.664678 3.074774 4.847757 7 N 5.856292 4.484856 6.289338 2.842637 1.350046 8 N 7.009567 4.503294 5.883112 4.799256 2.183849 9 N 9.330413 12.811261 15.677452 9.461628 11.191247 10 C 3.789580 2.866874 5.650109 1.405506 2.456124 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546212 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153040 6.363433 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979311 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245428 9.918446 4.311113 5.653481 19 C 6.516564 2.334526 2.339633 4.849759 4.315267 20 C 7.348906 4.101441 2.349760 4.126652 4.588562 21 C 5.786585 3.390843 5.781627 4.212139 1.339416 22 C 1.711089 5.990289 10.101597 5.032793 5.785770 23 C 7.458877 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617700 11.062506 5.106277 6.648255 25 C 6.974697 4.991034 6.162937 4.057807 2.083522 26 C 4.695919 8.697743 12.363214 6.455183 7.737907 27 C 4.961598 8.045011 10.990566 4.849368 6.798735 28 C 6.066681 9.968530 13.455874 7.379323 8.784131 29 C 6.276376 9.402504 12.201077 6.018550 7.966184 30 C 6.750103 10.289774 13.386494 7.195563 8.890200 31 C 8.173335 11.677448 14.638266 8.422969 10.142715 32 H 2.790244 2.397226 6.054447 3.295108 4.035030 33 H 3.243305 3.870589 7.397826 2.522840 2.072603 34 H 3.182724 2.295025 6.430907 3.338766 2.055169 35 H 4.383064 4.983765 6.920711 2.503433 5.177222 36 H 4.821984 3.978217 5.432546 3.082298 5.112509 37 H 3.909383 4.680374 7.044870 3.826660 5.900493 38 H 5.133770 4.527410 6.309833 0.971590 2.521696 39 H 6.389511 4.478478 4.487105 2.327577 3.897559 40 H 6.933894 2.574146 2.602535 5.817144 4.981777 41 H 8.296691 5.180788 2.588291 4.749392 5.414545 42 H 5.646890 2.978784 5.845185 4.862384 2.124133 43 H 2.443595 6.793187 11.058125 6.062235 6.581109 44 H 7.928734 5.984980 6.573573 4.656923 3.121043 45 H 4.426278 8.665312 12.604258 6.936558 7.929305 46 H 4.887392 7.431186 10.068727 3.950013 6.183643 47 H 6.765478 10.820591 14.446827 8.406785 9.665285 48 H 7.096328 9.881679 12.314792 6.193471 8.313617 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892922 12.978355 0.000000 10 C 3.201729 2.956233 4.401332 10.330065 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566771 2.419630 3.593833 10.407289 1.543436 13 C 4.633333 3.283988 4.146959 11.748515 1.526391 14 C 2.979855 5.376046 6.881345 10.007326 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074040 4.241499 12.865166 2.558287 17 C 5.432587 3.606505 4.522700 12.103249 2.540017 18 C 1.375469 6.055678 7.805586 6.845281 4.386282 19 C 6.824038 4.961760 4.702986 14.149110 3.846347 20 C 6.767490 4.573747 4.959382 13.448209 3.829148 21 C 6.072408 2.197268 1.320271 12.451623 3.520098 22 C 2.308807 6.449260 7.896597 7.754569 4.738721 23 C 7.343767 5.146059 5.023721 14.388288 4.310675 24 C 2.447194 6.821737 8.732755 5.378979 5.498709 25 C 6.500362 1.320424 1.351861 12.040532 4.057647 26 C 3.733092 7.961530 9.779839 4.820117 6.771602 27 C 2.817654 6.710201 8.804807 4.821593 5.576612 28 C 4.863264 8.853756 10.760749 3.501610 7.872561 29 C 4.198954 7.743229 9.879676 3.502704 6.867419 30 C 5.053796 8.759835 10.810657 2.586403 7.918535 31 C 6.446537 9.909977 11.986047 1.159346 9.237326 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002774 2.713711 4.197052 9.435409 2.149534 34 H 3.964444 3.294982 3.911355 11.009341 2.193959 35 H 2.723050 5.313466 7.082253 9.197573 2.807672 36 H 4.011506 5.450433 6.766847 10.951517 2.749294 37 H 3.221715 6.383482 7.831530 10.053575 3.485251 38 H 3.782004 2.024129 4.125282 9.690109 1.926924 39 H 5.189274 3.556986 4.898064 11.383614 2.705870 40 H 7.565891 5.763477 5.182585 15.000265 4.704876 41 H 7.498183 5.183091 5.600938 13.838228 4.699006 42 H 6.375152 3.221530 2.147717 13.011150 3.913945 43 H 3.347980 7.278389 8.620437 7.726032 5.746740 44 H 7.231668 2.096506 2.143625 12.286252 4.891619 45 H 4.093632 8.313270 9.966611 5.620304 7.049268 46 H 2.434545 6.011799 8.165473 5.639196 4.812415 47 H 5.827072 9.776201 11.615173 3.481900 8.842566 48 H 4.825738 7.930150 10.131755 3.483991 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389914 5.858011 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858848 5.813937 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431078 5.994750 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528297 6.988329 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146772 6.635927 8.274185 6.575667 4.716040 27 C 5.187958 5.823486 7.003821 5.292669 4.105376 28 C 7.332085 7.776334 9.373389 7.633562 5.959291 29 C 6.545843 7.093283 8.268679 6.555615 5.487095 30 C 7.507948 7.980759 9.375649 7.629148 6.285988 31 C 8.879506 9.308883 10.672530 8.926955 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008212 35 H 2.151777 4.155426 3.522553 1.086930 2.716075 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752026 3.734430 39 H 3.712559 3.898034 2.124242 3.552342 4.882934 40 H 5.155586 5.039705 3.415712 5.651998 6.463824 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754557 6.230478 5.511270 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334679 6.778871 8.536790 6.902053 4.844270 46 H 4.531229 5.256128 6.165933 4.509290 3.695566 47 H 8.270659 8.661515 10.351785 8.615399 6.853901 48 H 7.004953 7.550400 8.521508 6.865132 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742100 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185160 6.825072 4.135127 4.807205 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711509 1.466544 9.225507 9.080087 25 C 4.523836 4.143238 7.337636 5.119458 4.774758 26 C 9.087279 9.062014 2.503306 10.448241 10.429214 27 C 8.078006 7.488763 2.473293 9.367067 8.854551 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392920 8.650068 3.749522 10.663385 10.002935 30 C 10.419180 9.869266 4.258907 11.731119 11.237915 31 C 11.761258 11.082821 5.685943 13.057192 12.439414 32 H 2.761579 3.824065 4.306196 3.977803 4.789458 33 H 4.117273 4.454048 3.617683 5.440106 5.704796 34 H 2.947995 4.202084 4.637312 4.235027 5.204267 35 H 4.566871 3.786213 4.039141 5.583877 4.947041 36 H 3.394644 2.931281 5.316830 4.169753 3.784818 37 H 4.568009 4.564958 4.303036 5.521089 5.514579 38 H 3.952275 2.851350 4.887858 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345655 4.694968 7.053588 4.010634 5.209780 43 H 7.539528 8.249237 2.209788 8.884447 9.510189 44 H 5.392091 4.657551 8.076713 5.859174 5.171168 45 H 9.207913 9.452211 2.733507 10.575132 10.796877 46 H 7.318960 6.535635 2.657482 8.560229 7.886851 47 H 11.204511 11.073741 4.641905 12.566112 12.451267 48 H 9.732065 8.733699 4.614226 10.944519 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878606 2.532867 9.734278 0.000000 25 C 2.085930 7.652768 5.207255 8.105129 0.000000 26 C 8.906060 3.021463 11.032090 1.398743 9.206071 27 C 8.104444 3.763969 9.682238 1.398494 7.991979 28 C 9.983155 4.400941 12.126405 2.417226 10.079481 29 C 9.272682 4.943522 10.907296 2.417659 8.979675 30 C 10.153759 5.204282 12.074617 2.792577 9.980285 31 C 11.406241 6.607972 13.338708 4.219634 11.089661 32 H 4.768568 4.223064 4.824140 5.677384 5.909250 33 H 3.240419 3.776880 6.089427 4.642043 3.879258 34 H 2.643291 4.396712 5.189314 5.919763 4.126104 35 H 6.313293 4.840972 5.711873 4.818373 6.491326 36 H 5.974597 5.788530 4.304074 6.340349 6.423945 37 H 6.864766 4.694055 5.912769 5.331798 7.509857 38 H 3.744704 5.587402 5.047728 5.585474 3.223569 39 H 4.672178 7.181950 3.363874 7.314770 4.223442 40 H 4.584983 8.497381 2.156068 9.953552 5.815339 41 H 5.640004 9.352900 2.136454 9.738875 5.285539 42 H 1.077141 6.814442 4.892899 8.220910 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436299 44 H 3.126614 8.501051 5.733565 8.715843 1.076988 45 H 9.008601 2.724173 11.278822 2.156087 9.527852 46 H 7.515333 4.023435 8.777891 2.138731 7.299336 47 H 10.822124 5.060441 13.114494 3.397066 10.976549 48 H 9.635745 5.881503 11.055442 3.397676 9.127322 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695712 4.976554 6.799541 6.207674 7.024818 34 H 6.917454 6.425303 8.151057 7.736763 8.517293 35 H 6.166107 4.570951 7.090867 5.751009 6.917348 36 H 7.647266 6.265152 8.686719 7.492914 8.623353 37 H 6.512482 5.468127 7.586729 6.707444 7.675684 38 H 6.887032 5.273241 7.747546 6.349525 7.517223 39 H 8.693798 6.914028 9.572506 7.983118 9.260659 40 H 11.119435 10.201002 12.348090 11.524685 12.538550 41 H 11.113130 9.380828 12.035428 10.449430 11.737694 42 H 9.182986 8.602567 10.339688 9.826425 10.637102 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819652 8.462234 10.591207 9.341158 10.375214 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341776 3.322682 0.000000 34 H 9.886238 2.565251 1.773227 0.000000 35 H 8.152831 3.051509 4.234173 4.681992 0.000000 36 H 9.892009 2.505137 4.715657 4.516770 1.771068 37 H 8.973416 2.479928 4.891430 4.823016 1.768440 38 H 8.688021 4.021712 2.538029 3.479886 3.448042 39 H 10.405974 4.269860 4.487345 4.652018 3.446326 40 H 13.891135 4.515131 6.118418 4.702040 6.468372 41 H 12.874687 5.757681 6.553064 6.206231 5.492554 42 H 11.935998 4.685964 3.633568 2.541752 6.704947 43 H 6.618127 5.157120 4.593342 5.157135 5.899029 44 H 11.396564 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836611 5.865817 6.895565 6.650229 46 H 4.586521 5.539873 4.524952 5.958763 3.686502 47 H 2.666466 8.938913 7.668177 8.969828 8.116816 48 H 2.667199 8.010816 6.718845 8.293341 5.949823 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789102 0.000000 39 H 3.046417 4.599165 2.390652 0.000000 40 H 4.994802 6.192363 5.970178 4.938494 0.000000 41 H 4.430769 6.196510 4.715912 2.495081 4.285203 42 H 6.209642 6.989639 4.556368 5.338328 4.225040 43 H 6.830801 5.667525 6.562428 8.233629 9.334852 44 H 7.100687 8.264437 3.741262 4.581375 6.583576 45 H 7.981698 6.759206 7.385329 9.195610 11.159098 46 H 5.409129 4.818960 4.404758 5.906546 9.444286 47 H 9.681148 8.514758 8.760332 10.623422 13.249251 48 H 7.714016 7.088267 6.465763 7.962766 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391717 7.460995 0.000000 44 H 5.482550 4.154861 9.288139 0.000000 45 H 11.553770 9.165562 2.252275 10.218942 0.000000 46 H 8.366606 8.073661 4.772869 7.742134 4.281011 47 H 13.082163 11.133668 4.696167 11.496036 2.449882 48 H 10.389598 10.275702 6.323410 9.379236 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942514615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544274102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3422 1350. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000629 -0.000003387 -0.000002106 2 9 0.000000357 -0.000003652 -0.000001078 3 9 0.000000214 -0.000000295 -0.000000914 4 8 -0.000000193 0.000001433 0.000000592 5 7 -0.000000866 -0.000001850 0.000003154 6 7 0.000000348 0.000000184 -0.000001446 7 7 -0.000000891 -0.000000260 0.000003961 8 7 -0.000001208 -0.000002597 0.000005306 9 7 -0.000000395 0.000005418 0.000000887 10 6 0.000000022 -0.000000361 -0.000000048 11 6 0.000000511 -0.000000704 -0.000002041 12 6 -0.000000268 -0.000002006 0.000001353 13 6 0.000000048 -0.000000364 -0.000000243 14 6 0.000000787 0.000001056 -0.000003301 15 6 0.000000471 -0.000001071 -0.000001739 16 6 0.000000256 -0.000001992 -0.000000752 17 6 0.000000005 0.000001344 -0.000000011 18 6 0.000000329 -0.000000560 -0.000001291 19 6 0.000000351 -0.000002024 -0.000000954 20 6 0.000000016 0.000001391 -0.000000274 21 6 -0.000000805 -0.000003102 0.000003663 22 6 0.000000444 -0.000002545 -0.000001566 23 6 0.000000156 -0.000000317 -0.000000655 24 6 0.000000238 0.000000692 -0.000000817 25 6 -0.000001273 -0.000000627 0.000005274 26 6 0.000000192 0.000000014 -0.000000819 27 6 0.000000006 0.000002604 -0.000000381 28 6 0.000000025 0.000001228 -0.000000383 29 6 -0.000000120 0.000003833 0.000000073 30 6 -0.000000120 0.000003163 0.000000024 31 6 -0.000000221 0.000004428 0.000000499 32 1 0.000000692 -0.000001968 -0.000002574 33 1 -0.000000364 -0.000001698 0.000001704 34 1 -0.000000077 -0.000003367 0.000000729 35 1 0.000000593 0.000002307 -0.000002720 36 1 0.000000804 0.000001341 -0.000003445 37 1 0.000001132 0.000000747 -0.000004678 38 1 -0.000000521 0.000001482 0.000001941 39 1 -0.000000156 0.000002637 0.000000318 40 1 0.000000437 -0.000003336 -0.000001353 41 1 -0.000000079 0.000002696 -0.000000042 42 1 -0.000000581 -0.000004509 0.000002981 43 1 0.000000506 -0.000003469 -0.000001626 44 1 -0.000001593 0.000000383 0.000006348 45 1 0.000000341 -0.000001459 -0.000001224 46 1 -0.000000012 0.000003117 -0.000000357 47 1 0.000000100 0.000000705 -0.000000407 48 1 -0.000000268 0.000005316 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000024 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= 1.05D-11 DEPred=-4.03D-11 R=-2.60D-01 Trust test=-2.60D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.15491027D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001588 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12503 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 -0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 -0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 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0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05223 -0.00000 0.00000 -0.00002 -0.00002 -3.05224 D90 0.08927 -0.00000 0.00000 -0.00002 -0.00002 0.08925 D91 0.09310 -0.00000 0.00000 -0.00002 -0.00002 0.09308 D92 -3.04859 -0.00000 0.00000 -0.00002 -0.00002 -3.04861 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.518443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575577 2.602843 2 9 0 -3.555522 -0.939217 1.736257 3 9 0 -6.925954 -0.954099 -1.501490 4 8 0 -0.782206 0.310154 -1.217503 5 7 0 -2.177679 1.986194 0.806249 6 7 0 1.561678 -1.046284 0.238705 7 7 0 -1.968594 2.726232 -0.303368 8 7 0 -3.789753 3.459413 0.799851 9 7 0 8.652827 0.785346 -1.743779 10 6 0 -1.501968 -0.187012 -0.117406 11 6 0 -0.865041 -1.549565 0.272165 12 6 0 -1.372006 0.812383 1.051574 13 6 0 -2.968246 -0.396562 -0.486173 14 6 0 -0.773318 -2.476899 -0.936307 15 6 0 0.490033 -1.368812 0.889337 16 6 0 -3.929121 -0.765157 0.447850 17 6 0 -3.408110 -0.224599 -1.795767 18 6 0 2.653999 -0.937593 1.067521 19 6 0 -5.261120 -0.958827 0.142343 20 6 0 -4.735913 -0.409039 -2.155710 21 6 0 -3.272585 2.426754 1.439591 22 6 0 2.394062 -1.187706 2.387594 23 6 0 -5.639506 -0.773211 -1.175267 24 6 0 3.949916 -0.572970 0.485797 25 6 0 -2.960327 3.596862 -0.258775 26 6 0 5.119905 -0.547933 1.251943 27 6 0 4.023287 -0.240718 -0.870673 28 6 0 6.329637 -0.198247 0.684513 29 6 0 5.228557 0.109685 -1.449179 30 6 0 6.390558 0.133347 -0.673024 31 6 0 7.638655 0.493250 -1.263970 32 1 0 -1.521594 -1.989184 1.023944 33 1 0 -0.327901 1.109800 1.131730 34 1 0 -1.694880 0.379516 1.993349 35 1 0 -0.095310 -2.053725 -1.672952 36 1 0 -1.753097 -2.610030 -1.391976 37 1 0 -0.396270 -3.451809 -0.632681 38 1 0 -1.016358 1.248833 -1.307182 39 1 0 -2.679271 0.054734 -2.541710 40 1 0 -5.972491 -1.239967 0.903167 41 1 0 -5.070489 -0.274773 -3.173321 42 1 0 -3.641640 1.975373 2.345288 43 1 0 3.068411 -1.165608 3.226093 44 1 0 -3.080739 4.355185 -1.013990 45 1 0 5.090443 -0.809565 2.300165 46 1 0 3.118808 -0.260895 -1.459977 47 1 0 7.229053 -0.182697 1.282668 48 1 0 5.277303 0.366035 -2.497576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524668 4.239919 6.278902 0.000000 5 N 4.943219 3.364728 6.042937 2.975235 0.000000 6 N 2.557741 5.332904 8.664679 3.074778 4.847764 7 N 5.856286 4.484855 6.289336 2.842638 1.350046 8 N 7.009558 4.503294 5.883112 4.799259 2.183849 9 N 9.330413 12.811267 15.677461 9.461640 11.191271 10 C 3.789577 2.866873 5.650109 1.405505 2.456125 11 C 2.830834 3.123264 6.343114 2.384225 3.809181 12 C 3.546206 2.881777 6.362777 2.397668 1.444690 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953803 4.153039 6.363433 2.801217 4.992788 15 C 1.744155 4.155520 7.802878 2.979311 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245428 9.918446 4.311115 5.653487 19 C 6.516560 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349760 4.126653 4.588561 21 C 5.786577 3.390844 5.781628 4.212141 1.339416 22 C 1.711089 5.990287 10.101596 5.032792 5.785768 23 C 7.458874 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617702 11.062509 5.106282 6.648265 25 C 6.974690 4.991034 6.162935 4.057809 2.083522 26 C 4.695918 8.697741 12.363214 6.455184 7.737905 27 C 4.961599 8.045020 10.990574 4.849384 6.798764 28 C 6.066680 9.968530 13.455877 7.379326 8.784136 29 C 6.276377 9.402513 12.201086 6.018566 7.966215 30 C 6.750103 10.289779 13.386500 7.195573 8.890219 31 C 8.173335 11.677454 14.638274 8.422980 10.142737 32 H 2.790245 2.397224 6.054446 3.295108 4.035030 33 H 3.243298 3.870590 7.397826 2.522840 2.072603 34 H 3.182717 2.295025 6.430906 3.338766 2.055168 35 H 4.383065 4.983765 6.920713 2.503435 5.177224 36 H 4.821987 3.978216 5.432545 3.082296 5.112508 37 H 3.909389 4.680371 7.044867 3.826661 5.900493 38 H 5.133766 4.527410 6.309832 0.971590 2.521698 39 H 6.389509 4.478477 4.487106 2.327578 3.897558 40 H 6.933891 2.574146 2.602534 5.817144 4.981777 41 H 8.296690 5.180788 2.588292 4.749392 5.414544 42 H 5.646881 2.978787 5.845188 4.862386 2.124133 43 H 2.443595 6.793185 11.058124 6.062234 6.581107 44 H 7.928728 5.984979 6.573571 4.656925 3.121043 45 H 4.426277 8.665305 12.604255 6.936553 7.929291 46 H 4.887394 7.431199 10.068738 3.950038 6.183685 47 H 6.765477 10.820589 14.446827 8.406785 9.665282 48 H 7.096329 9.881691 12.314804 6.193493 8.313659 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018119 2.251947 0.000000 9 N 7.587457 10.892953 12.978386 0.000000 10 C 3.201732 2.956233 4.401333 10.330075 0.000000 11 C 2.478584 4.453259 5.824281 10.005282 1.553703 12 C 3.566777 2.419630 3.593833 10.407306 1.543436 13 C 4.633335 3.283986 4.146960 11.748524 1.526391 14 C 2.979852 5.376046 6.881346 10.007321 2.538722 15 C 1.294515 4.923086 6.452622 8.843354 2.525520 16 C 5.501967 4.074038 4.241499 12.865174 2.558287 17 C 5.432590 3.606502 4.522701 12.103260 2.540017 18 C 1.375469 6.055685 7.805591 6.845281 4.386284 19 C 6.824039 4.961758 4.702986 14.149117 3.846347 20 C 6.767492 4.573745 4.959382 13.448219 3.829148 21 C 6.072415 2.197268 1.320270 12.451648 3.520099 22 C 2.308807 6.449260 7.896595 7.754568 4.738720 23 C 7.343769 5.146057 5.023722 14.388297 4.310675 24 C 2.447194 6.821750 8.732767 5.378979 5.498714 25 C 6.500370 1.320424 1.351861 12.040566 4.057647 26 C 3.733093 7.961530 9.779837 4.820117 6.771601 27 C 2.817654 6.710236 8.804841 4.821593 5.576625 28 C 4.863265 8.853764 10.760754 3.501610 7.872563 29 C 4.198954 7.743267 9.879713 3.502704 6.867432 30 C 5.053797 8.759859 10.810681 2.586403 7.918543 31 C 6.446537 9.910005 11.986074 1.159346 9.237335 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002782 2.713712 4.197051 9.435428 2.149534 34 H 3.964448 3.294982 3.911355 11.009354 2.193959 35 H 2.723046 5.313468 7.082256 9.197567 2.807673 36 H 4.011503 5.450431 6.766847 10.951512 2.749293 37 H 3.221712 6.383482 7.831530 10.053566 3.485251 38 H 3.782010 2.024130 4.125284 9.690128 1.926924 39 H 5.189277 3.556984 4.898065 11.383626 2.705870 40 H 7.565892 5.763476 5.182585 15.000272 4.704876 41 H 7.498185 5.183088 5.600939 13.838238 4.699006 42 H 6.375157 3.221530 2.147717 13.011171 3.913946 43 H 3.347980 7.278389 8.620434 7.726031 5.746739 44 H 7.231677 2.096506 2.143625 12.286290 4.891619 45 H 4.093633 8.313257 9.966594 5.620303 7.049263 46 H 2.434545 6.011849 8.165520 5.639197 4.812435 47 H 5.827073 9.776201 11.615170 3.481899 8.842566 48 H 4.825738 7.930201 10.131807 3.483992 7.206219 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847732 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869757 18 C 3.659336 4.389918 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858847 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431080 5.994751 5.372746 22 C 3.902273 4.468620 6.135046 4.768924 2.429588 23 C 5.049089 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528305 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146772 6.635926 8.274185 6.575669 4.716040 27 C 5.187959 5.823508 7.003832 5.292659 4.105376 28 C 7.332086 7.776337 9.373391 7.633563 5.959291 29 C 6.545844 7.093305 8.268691 6.555605 5.487095 30 C 7.507949 7.980773 9.375656 7.629143 6.285988 31 C 8.879507 9.308899 10.672538 8.926950 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715228 1.085615 2.893405 4.194194 3.008212 35 H 2.151777 4.155427 3.522555 1.086930 2.716074 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727811 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155585 5.039705 3.415712 5.651996 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754559 6.230479 5.511270 43 H 4.934082 5.325249 7.128365 5.814116 3.485650 44 H 6.436583 4.442722 4.782295 7.211630 7.009794 45 H 6.334680 6.778859 8.536786 6.902061 4.844271 46 H 4.531229 5.256160 6.165948 4.509273 3.695566 47 H 8.270660 8.661513 10.351785 8.615403 6.853902 48 H 7.004954 7.550430 8.521524 6.865118 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406301 4.185162 6.825076 4.135128 4.807207 22 C 6.627503 7.217568 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881471 7.711514 1.466544 9.225509 9.080091 25 C 4.523835 4.143237 7.337643 5.119457 4.774757 26 C 9.087278 9.062015 2.503306 10.448240 10.429215 27 C 8.078015 7.488773 2.473294 9.367075 8.854560 28 C 10.277135 10.048692 3.768772 11.628331 11.426185 29 C 9.392930 8.650080 3.749522 10.663395 10.002946 30 C 10.419186 9.869275 4.258907 11.731124 11.237922 31 C 11.761265 11.082830 5.685944 13.057198 12.439423 32 H 2.761577 3.824065 4.306196 3.977801 4.789457 33 H 4.117273 4.454048 3.617689 5.440106 5.704796 34 H 2.947995 4.202084 4.637314 4.235027 5.204266 35 H 4.566871 3.786216 4.039139 5.583878 4.947044 36 H 3.394642 2.931280 5.316828 4.169752 3.784818 37 H 4.568007 4.564958 4.303035 5.521086 5.514578 38 H 3.952275 2.851349 4.887862 4.999289 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345657 4.694971 7.053590 4.010638 5.209783 43 H 7.539526 8.249237 2.209788 8.884445 9.510188 44 H 5.392090 4.657549 8.076720 5.859172 5.171165 45 H 9.207908 9.452209 2.733507 10.575127 10.796875 46 H 7.318974 6.535651 2.657482 8.560241 7.886864 47 H 11.204509 11.073742 4.641905 12.566111 12.451268 48 H 9.732079 8.733715 4.614226 10.944532 10.048985 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762308 8.797954 0.000000 24 C 7.878616 2.532867 9.734282 0.000000 25 C 2.085930 7.652767 5.207254 8.105143 0.000000 26 C 8.906058 3.021462 11.032091 1.398743 9.206071 27 C 8.104473 3.763970 9.682247 1.398495 7.992016 28 C 9.983158 4.400940 12.126408 2.417226 10.079488 29 C 9.272714 4.943523 10.907306 2.417659 8.979716 30 C 10.153778 5.204282 12.074624 2.792578 9.980311 31 C 11.406263 6.607972 13.338716 4.219634 11.089691 32 H 4.768567 4.223064 4.824139 5.677384 5.909249 33 H 3.240418 3.776879 6.089427 4.642053 3.879258 34 H 2.643291 4.396710 5.189314 5.919768 4.126104 35 H 6.313295 4.840971 5.711875 4.818370 6.491329 36 H 5.974598 5.788530 4.304073 6.340347 6.423944 37 H 6.864766 4.694058 5.912767 5.331795 7.509857 38 H 3.744706 5.587402 5.047728 5.585483 3.223572 39 H 4.672179 7.181950 3.363874 7.314775 4.223441 40 H 4.584985 8.497380 2.156068 9.953554 5.815338 41 H 5.640005 9.352900 2.136455 9.738879 5.285538 42 H 1.077141 6.814437 4.892903 8.220917 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436297 44 H 3.126614 8.501051 5.733563 8.715858 1.076988 45 H 9.008584 2.724171 11.278819 2.156087 9.527837 46 H 7.515375 4.023437 8.777903 2.138731 7.299388 47 H 10.822119 5.060440 13.114495 3.397067 10.976547 48 H 9.635789 5.881504 11.055455 3.397677 9.127377 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114934 8.060056 7.489068 8.365824 33 H 5.695711 4.976581 6.799545 6.207701 7.024834 34 H 6.917452 6.425321 8.151058 7.736782 8.517304 35 H 6.166108 4.570940 7.090867 5.750998 6.917343 36 H 7.647268 6.265143 8.686720 7.492904 8.623348 37 H 6.512487 5.468110 7.586732 6.707428 7.675676 38 H 6.887032 5.273266 7.747550 6.349550 7.517239 39 H 8.693800 6.914040 9.572510 7.983132 9.260668 40 H 11.119433 10.201009 12.348091 11.524694 12.538555 41 H 11.113132 9.380837 12.035432 10.449441 11.737702 42 H 9.182981 8.602592 10.339689 9.826453 10.637118 43 H 2.913317 4.307053 4.246294 5.305730 5.284606 44 H 9.819653 8.462273 10.591215 9.341203 10.375242 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341794 3.322683 0.000000 34 H 9.886250 2.565251 1.773227 0.000000 35 H 8.152825 3.051509 4.234175 4.681992 0.000000 36 H 9.892004 2.505138 4.715657 4.516769 1.771068 37 H 8.973407 2.479927 4.891432 4.823015 1.768440 38 H 8.688039 4.021712 2.538030 3.479887 3.448044 39 H 10.405984 4.269860 4.487345 4.652018 3.446330 40 H 13.891141 4.515129 6.118418 4.702040 6.468373 41 H 12.874696 5.757681 6.553064 6.206231 5.492557 42 H 11.936016 4.685964 3.633567 2.541751 6.704950 43 H 6.618127 5.157120 4.593341 5.157132 5.899028 44 H 11.396598 6.843619 4.766000 5.174035 7.100785 45 H 4.570970 6.836613 5.865804 6.895553 6.650235 46 H 4.586521 5.539872 4.524992 5.958790 3.686482 47 H 2.666466 8.938913 7.668174 8.969824 8.116818 48 H 2.667199 8.010816 6.718881 8.293366 5.949808 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789102 0.000000 39 H 3.046417 4.599166 2.390651 0.000000 40 H 4.994801 6.192359 5.970178 4.938494 0.000000 41 H 4.430768 6.196510 4.715912 2.495081 4.285203 42 H 6.209643 6.989638 4.556370 5.338330 4.225044 43 H 6.830802 5.667528 6.562427 8.233629 9.334850 44 H 7.100686 8.264438 3.741264 4.581374 6.583574 45 H 7.981705 6.759220 7.385321 9.195609 11.159093 46 H 5.409114 4.818933 4.404795 5.906563 9.444297 47 H 9.681151 8.514764 8.760332 10.623424 13.249249 48 H 7.714003 7.088243 6.465797 7.962783 11.861794 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391717 7.460990 0.000000 44 H 5.482547 4.154861 9.288139 0.000000 45 H 11.553769 9.165543 2.252270 10.218928 0.000000 46 H 8.366619 8.073698 4.772871 7.742189 4.281011 47 H 13.082165 11.133661 4.696164 11.496036 2.449881 48 H 10.389613 10.275740 6.323411 9.379297 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938280636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540040157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3309 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2400 767. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000570 -0.000003430 -0.000002193 2 9 0.000000375 -0.000003684 -0.000000895 3 9 0.000000192 -0.000000299 -0.000000921 4 8 -0.000000210 0.000001542 0.000000568 5 7 -0.000000542 -0.000001962 0.000002923 6 7 0.000000315 0.000000167 -0.000001291 7 7 -0.000001128 -0.000000141 0.000004104 8 7 -0.000001164 -0.000002219 0.000004987 9 7 -0.000000481 0.000005453 0.000000907 10 6 -0.000000045 -0.000000476 0.000000064 11 6 0.000000580 -0.000000670 -0.000001977 12 6 -0.000000240 -0.000002011 0.000001343 13 6 0.000000204 -0.000000289 -0.000000485 14 6 0.000000778 0.000001079 -0.000003241 15 6 0.000000516 -0.000001049 -0.000001804 16 6 0.000000304 -0.000001954 -0.000000739 17 6 -0.000000075 0.000001335 -0.000000041 18 6 0.000000355 -0.000000566 -0.000001317 19 6 0.000000054 -0.000002048 -0.000001090 20 6 0.000000007 0.000001361 -0.000000168 21 6 -0.000000774 -0.000003235 0.000003658 22 6 0.000000497 -0.000002511 -0.000001631 23 6 0.000000362 -0.000000263 -0.000000709 24 6 0.000000097 0.000000663 -0.000000901 25 6 -0.000001291 -0.000000765 0.000005303 26 6 0.000000230 0.000000012 -0.000000890 27 6 -0.000000025 0.000002607 -0.000000279 28 6 0.000000046 0.000001210 -0.000000398 29 6 -0.000000160 0.000003842 0.000000102 30 6 -0.000000187 0.000003150 0.000000111 31 6 -0.000000001 0.000004416 0.000000423 32 1 0.000000705 -0.000001980 -0.000002570 33 1 -0.000000369 -0.000001712 0.000001680 34 1 -0.000000100 -0.000003382 0.000000793 35 1 0.000000595 0.000002316 -0.000002738 36 1 0.000000786 0.000001330 -0.000003461 37 1 0.000001136 0.000000746 -0.000004688 38 1 -0.000000500 0.000001474 0.000001932 39 1 -0.000000173 0.000002616 0.000000349 40 1 0.000000452 -0.000003335 -0.000001314 41 1 -0.000000070 0.000002688 0.000000016 42 1 -0.000000694 -0.000004586 0.000003183 43 1 0.000000514 -0.000003451 -0.000001611 44 1 -0.000001599 0.000000326 0.000006433 45 1 0.000000341 -0.000001492 -0.000001167 46 1 -0.000000008 0.000003134 -0.000000352 47 1 0.000000088 0.000000694 -0.000000427 48 1 -0.000000260 0.000005350 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006433 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000045 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= -2.05D-11 DEPred=-2.52D-12 R= 8.13D+00 Trust test= 8.13D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.74272743D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.335970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575605 2.602848 2 9 0 -3.555524 -0.939192 1.736266 3 9 0 -6.925957 -0.954084 -1.501479 4 8 0 -0.782202 0.310129 -1.217509 5 7 0 -2.177658 1.986194 0.806229 6 7 0 1.561673 -1.046293 0.238712 7 7 0 -1.968566 2.726222 -0.303394 8 7 0 -3.789722 3.459424 0.799816 9 7 0 8.652800 0.785410 -1.743775 10 6 0 -1.501965 -0.187025 -0.117407 11 6 0 -0.865046 -1.549579 0.272175 12 6 0 -1.371993 0.812378 1.051565 13 6 0 -2.968244 -0.396568 -0.486171 14 6 0 -0.773330 -2.476922 -0.936290 15 6 0 0.490030 -1.368827 0.889344 16 6 0 -3.929121 -0.765144 0.447857 17 6 0 -3.408108 -0.224616 -1.795766 18 6 0 2.653995 -0.937606 1.067526 19 6 0 -5.261123 -0.958807 0.142354 20 6 0 -4.735912 -0.409049 -2.155706 21 6 0 -3.272562 2.426766 1.439566 22 6 0 2.394061 -1.187730 2.387599 23 6 0 -5.639507 -0.773203 -1.175259 24 6 0 3.949908 -0.572972 0.485802 25 6 0 -2.960294 3.596858 -0.258809 26 6 0 5.119908 -0.547983 1.251933 27 6 0 4.023264 -0.240656 -0.870653 28 6 0 6.329636 -0.198281 0.684503 29 6 0 5.228529 0.109763 -1.449159 30 6 0 6.390541 0.133378 -0.673019 31 6 0 7.638633 0.493298 -1.263965 32 1 0 -1.521601 -1.989188 1.023958 33 1 0 -0.327886 1.109789 1.131714 34 1 0 -1.694869 0.379523 1.993345 35 1 0 -0.095325 -2.053754 -1.672943 36 1 0 -1.753111 -2.610057 -1.391953 37 1 0 -0.396280 -3.451830 -0.632659 38 1 0 -1.016346 1.248809 -1.307194 39 1 0 -2.679267 0.054702 -2.541713 40 1 0 -5.972495 -1.239933 0.903181 41 1 0 -5.070488 -0.274792 -3.173318 42 1 0 -3.641623 1.975395 2.345266 43 1 0 3.068412 -1.165632 3.226097 44 1 0 -3.080700 4.355177 -1.014030 45 1 0 5.090458 -0.809669 2.300142 46 1 0 3.118776 -0.260796 -1.459945 47 1 0 7.229061 -0.182770 1.282646 48 1 0 5.277262 0.366165 -2.497544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524678 4.239918 6.278901 0.000000 5 N 4.943236 3.364724 6.042937 2.975232 0.000000 6 N 2.557740 5.332901 8.664677 3.074770 4.847746 7 N 5.856302 4.484854 6.289339 2.842635 1.350046 8 N 7.009577 4.503288 5.883110 4.799254 2.183849 9 N 9.330414 12.811250 15.677443 9.461613 11.191212 10 C 3.789585 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546221 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153044 6.363435 2.801217 4.992787 15 C 1.744154 4.155522 7.802878 2.979312 4.287148 16 C 5.207234 1.352726 3.580033 3.719241 3.281145 17 C 6.196128 3.606606 3.604718 2.741480 3.629334 18 C 2.534165 6.245425 9.918444 4.311111 5.653473 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126651 4.588563 21 C 5.786595 3.390836 5.781625 4.212137 1.339416 22 C 1.711089 5.990289 10.101597 5.032796 5.785771 23 C 7.458878 3.584344 1.339436 4.976827 4.850254 24 C 3.972557 7.617695 11.062503 5.106271 6.648238 25 C 6.974707 4.991030 6.162937 4.057805 2.083522 26 C 4.695920 8.697743 12.363214 6.455184 7.737905 27 C 4.961597 8.044999 10.990558 4.849348 6.798693 28 C 6.066682 9.968527 13.455872 7.379320 8.784122 29 C 6.276376 9.402490 12.201067 6.018529 7.966139 30 C 6.750103 10.289765 13.386487 7.195551 8.890171 31 C 8.173335 11.677438 14.638259 8.422955 10.142683 32 H 2.790241 2.397231 6.054448 3.295109 4.035031 33 H 3.243317 3.870588 7.397826 2.522838 2.072603 34 H 3.182733 2.295024 6.430909 3.338766 2.055169 35 H 4.383063 4.983766 6.920708 2.503430 5.177218 36 H 4.821979 3.978221 5.432548 3.082301 5.112511 37 H 3.909374 4.680382 7.044875 3.826659 5.900493 38 H 5.133777 4.527408 6.309833 0.971590 2.521694 39 H 6.389513 4.478478 4.487105 2.327577 3.897562 40 H 6.933896 2.574146 2.602536 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749391 5.414547 42 H 5.646901 2.978777 5.845181 4.862383 2.124134 43 H 2.443596 6.793187 11.058125 6.062238 6.581111 44 H 7.928745 5.984976 6.573573 4.656921 3.121043 45 H 4.426280 8.665317 12.604261 6.936566 7.929321 46 H 4.887389 7.431168 10.068715 3.949982 6.183585 47 H 6.765479 10.820591 14.446827 8.406786 9.665285 48 H 7.096327 9.881661 12.314778 6.193443 8.313558 6 7 8 9 10 6 N 0.000000 7 N 5.195030 0.000000 8 N 7.018101 2.251947 0.000000 9 N 7.587456 10.892882 12.978311 0.000000 10 C 3.201724 2.956234 4.401331 10.330052 0.000000 11 C 2.478584 4.453259 5.824280 10.005280 1.553703 12 C 3.566761 2.419630 3.593833 10.407264 1.543436 13 C 4.633330 3.283989 4.146958 11.748503 1.526391 14 C 2.979860 5.376045 6.881344 10.007336 2.538722 15 C 1.294515 4.923083 6.452619 8.843352 2.525519 16 C 5.501964 4.074039 4.241495 12.865155 2.558287 17 C 5.432584 3.606509 4.522701 12.103237 2.540016 18 C 1.375468 6.055669 7.805577 6.845281 4.386279 19 C 6.824036 4.961760 4.702982 14.149100 3.846347 20 C 6.767488 4.573751 4.959382 13.448198 3.829148 21 C 6.072398 2.197268 1.320271 12.451585 3.520097 22 C 2.308807 6.449262 7.896598 7.754569 4.738722 23 C 7.343765 5.146060 5.023719 14.388278 4.310674 24 C 2.447193 6.821718 8.732736 5.378979 5.498703 25 C 6.500351 1.320424 1.351861 12.040487 4.057646 26 C 3.733091 7.961528 9.779837 4.820118 6.771601 27 C 2.817654 6.710154 8.804760 4.821593 5.576595 28 C 4.863263 8.853746 10.760739 3.501611 7.872557 29 C 4.198954 7.743178 9.879624 3.502703 6.867401 30 C 5.053796 8.759802 10.810624 2.586403 7.918524 31 C 6.446536 9.909940 11.986008 1.159346 9.237314 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002760 2.713710 4.197053 9.435379 2.149533 34 H 3.964436 3.294983 3.911356 11.009317 2.193960 35 H 2.723058 5.313461 7.082248 9.197586 2.807669 36 H 4.011511 5.450437 6.766848 10.951528 2.749296 37 H 3.221720 6.383481 7.831530 10.053589 3.485251 38 H 3.781996 2.024127 4.125279 9.690084 1.926925 39 H 5.189270 3.556992 4.898067 11.383601 2.705870 40 H 7.565890 5.763476 5.182580 15.000255 4.704875 41 H 7.498181 5.183095 5.600940 13.838218 4.699006 42 H 6.375143 3.221530 2.147717 13.011117 3.913943 43 H 3.347980 7.278391 8.620439 7.726033 5.746741 44 H 7.231657 2.096506 2.143625 12.286203 4.891619 45 H 4.093630 8.313287 9.966630 5.620305 7.049274 46 H 2.434546 6.011733 8.165408 5.639197 4.812390 47 H 5.827071 9.776200 11.615174 3.481901 8.842566 48 H 4.825738 7.930082 10.131685 3.483991 7.206178 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057471 0.000000 15 C 1.499933 2.872474 3.846686 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847736 4.481991 17 C 3.535403 3.650810 1.392152 3.571224 4.869755 18 C 3.659336 4.389907 5.858009 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858851 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792730 2.523679 3.431077 5.994749 5.372744 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917639 5.528283 6.988324 5.287376 3.573092 25 C 5.581919 3.463107 3.999901 6.490963 6.154756 26 C 6.146771 6.635925 8.274185 6.575665 4.716039 27 C 5.187958 5.823453 7.003807 5.292684 4.105375 28 C 7.332084 7.776326 9.373386 7.633563 5.959290 29 C 6.545843 7.093249 8.268664 6.555630 5.487094 30 C 7.507948 7.980738 9.375640 7.629156 6.285987 31 C 8.879506 9.308860 10.672519 8.926965 7.694594 32 H 1.090641 2.805694 2.628632 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164080 2.621310 34 H 2.715229 1.085616 2.893407 4.194196 3.008211 35 H 2.151777 4.155423 3.522549 1.086930 2.716078 36 H 2.163931 4.222452 2.682634 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425015 2.681651 3.752026 3.734430 39 H 3.712557 3.898036 2.124242 3.552337 4.882933 40 H 5.155588 5.039704 3.415712 5.652001 6.463825 41 H 5.584107 5.719304 3.413944 5.321583 6.972912 42 H 4.942927 2.859631 3.754555 6.230477 5.511269 43 H 4.934081 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334677 6.778883 8.536795 6.902045 4.844269 46 H 4.531229 5.256081 6.165913 4.509314 3.695565 47 H 8.270657 8.661515 10.351785 8.615397 6.853900 48 H 7.004953 7.550356 8.521488 6.865153 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614465 6.742098 0.000000 19 C 1.380241 2.780110 7.969033 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185161 6.825064 4.135123 4.807205 22 C 6.627505 7.217569 1.368473 7.980938 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881464 7.711504 1.466544 9.225503 9.080082 25 C 4.523833 4.143240 7.337627 5.119456 4.774760 26 C 9.087278 9.062013 2.503305 10.448241 10.429213 27 C 8.077994 7.488750 2.473293 9.367057 8.854540 28 C 10.277132 10.048685 3.768772 11.628328 11.426178 29 C 9.392907 8.650054 3.749522 10.663374 10.002923 30 C 10.419172 9.869257 4.258906 11.731111 11.237907 31 C 11.761248 11.082811 5.685944 13.057184 12.439405 32 H 2.761581 3.824064 4.306196 3.977805 4.789457 33 H 4.117272 4.454048 3.617673 5.440106 5.704796 34 H 2.947996 4.202087 4.637304 4.235028 5.204269 35 H 4.566870 3.786206 4.039148 5.583876 4.947035 36 H 3.394647 2.931281 5.316833 4.169757 3.784819 37 H 4.568016 4.564957 4.303037 5.521096 5.514580 38 H 3.952274 2.851352 4.887853 4.999289 4.159764 39 H 3.342426 1.079659 6.515747 3.859714 2.143328 40 H 2.146653 3.858921 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345649 4.694968 7.053581 4.010629 5.209778 43 H 7.539528 8.249238 2.209788 8.884447 9.510189 44 H 5.392089 4.657554 8.076705 5.859172 5.171171 45 H 9.207918 9.452215 2.733507 10.575136 10.796880 46 H 7.318943 6.535617 2.657481 8.560215 7.886836 47 H 11.204510 11.073740 4.641905 12.566112 12.451266 48 H 9.732048 8.733680 4.614226 10.944504 10.048954 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878589 2.532867 9.734274 0.000000 25 C 2.085930 7.652769 5.207255 8.105110 0.000000 26 C 8.906059 3.021465 11.032090 1.398743 9.206069 27 C 8.104402 3.763968 9.682228 1.398494 7.991930 28 C 9.983146 4.400942 12.126403 2.417226 10.079470 29 C 9.272636 4.943521 10.907285 2.417659 8.979621 30 C 10.153729 5.204283 12.074610 2.792578 9.980250 31 C 11.406207 6.607973 13.338700 4.219634 11.089620 32 H 4.768568 4.223063 4.824140 5.677384 5.909250 33 H 3.240420 3.776881 6.089426 4.642025 3.879258 34 H 2.643291 4.396711 5.189316 5.919749 4.126105 35 H 6.313288 4.840975 5.711870 4.818382 6.491320 36 H 5.974598 5.788529 4.304076 6.340355 6.423948 37 H 6.864766 4.694051 5.912774 5.331804 7.509856 38 H 3.744701 5.587405 5.047728 5.585463 3.223566 39 H 4.672180 7.181950 3.363874 7.314764 4.223446 40 H 4.584978 8.497381 2.156069 9.953548 5.815335 41 H 5.640005 9.352900 2.136454 9.738871 5.285543 42 H 1.077141 6.814443 4.892896 8.220895 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436301 44 H 3.126614 8.501053 5.733566 8.715824 1.076988 45 H 9.008618 2.724175 11.278825 2.156086 9.527870 46 H 7.515275 4.023433 8.777877 2.138731 7.299268 47 H 10.822125 5.060443 13.114494 3.397066 10.976548 48 H 9.635684 5.881502 11.055427 3.397676 9.127248 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695710 4.976513 6.799532 6.207632 7.024792 34 H 6.917452 6.425274 8.151049 7.736733 8.517273 35 H 6.166109 4.570971 7.090871 5.751027 6.917360 36 H 7.647266 6.265167 8.686721 7.492930 8.623362 37 H 6.512476 5.468149 7.586728 6.707466 7.675695 38 H 6.887031 5.273209 7.747540 6.349491 7.517203 39 H 8.693797 6.914014 9.572502 7.983104 9.260649 40 H 11.119434 10.200992 12.348088 11.524675 12.538543 41 H 11.113129 9.380818 12.035425 10.449419 11.737687 42 H 9.182986 8.602529 10.339681 9.826385 10.637076 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819650 8.462183 10.591195 9.341100 10.375176 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341748 3.322683 0.000000 34 H 9.886216 2.565253 1.773228 0.000000 35 H 8.152844 3.051509 4.234169 4.681991 0.000000 36 H 9.892020 2.505136 4.715657 4.516772 1.771068 37 H 8.973429 2.479930 4.891427 4.823018 1.768440 38 H 8.687999 4.021713 2.538026 3.479886 3.448039 39 H 10.405963 4.269858 4.487346 4.652021 3.446317 40 H 13.891127 4.515133 6.118417 4.702040 6.468372 41 H 12.874679 5.757680 6.553064 6.206234 5.492547 42 H 11.935968 4.685965 3.633571 2.541753 6.704944 43 H 6.618128 5.157119 4.593345 5.157134 5.899032 44 H 11.396520 6.843621 4.765999 5.174036 7.100776 45 H 4.570972 6.836609 5.865832 6.895575 6.650225 46 H 4.586522 5.539874 4.524895 5.958724 3.686531 47 H 2.666467 8.938911 7.668176 8.969826 8.116817 48 H 2.667200 8.010818 6.718793 8.293303 5.949847 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046416 4.599161 2.390656 0.000000 40 H 4.994806 6.192372 5.970177 4.938495 0.000000 41 H 4.430769 6.196510 4.715915 2.495081 4.285203 42 H 6.209642 6.989640 4.556365 5.338329 4.225033 43 H 6.830800 5.667521 6.562430 8.233629 9.334852 44 H 7.100691 8.264437 3.741260 4.581381 6.583573 45 H 7.981691 6.759188 7.385340 9.195614 11.159101 46 H 5.409152 4.818996 4.404710 5.906526 9.444272 47 H 9.681147 8.514750 8.760332 10.623420 13.249251 48 H 7.714038 7.088298 6.465717 7.962745 11.861767 41 42 43 44 45 41 H 0.000000 42 H 6.128602 0.000000 43 H 10.391718 7.460997 0.000000 44 H 5.482554 4.154860 9.288142 0.000000 45 H 11.553773 9.165580 2.252281 10.218962 0.000000 46 H 8.366593 8.073609 4.772866 7.742063 4.281010 47 H 13.082163 11.133669 4.696170 11.496036 2.449882 48 H 10.389583 10.275648 6.323408 9.379156 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949196379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550955800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000717 -0.000003328 -0.000001876 2 9 0.000000353 -0.000003644 -0.000001254 3 9 0.000000368 -0.000000275 -0.000000846 4 8 -0.000000130 0.000001195 0.000000697 5 7 -0.000000904 -0.000001894 0.000003362 6 7 0.000000433 0.000000297 -0.000001548 7 7 -0.000000708 -0.000000417 0.000003822 8 7 -0.000001123 -0.000002880 0.000005343 9 7 -0.000000278 0.000005380 0.000000869 10 6 0.000000204 -0.000000101 -0.000000329 11 6 0.000000388 -0.000000759 -0.000002002 12 6 -0.000000338 -0.000001846 0.000001287 13 6 -0.000000093 -0.000000435 0.000000100 14 6 0.000000777 0.000000968 -0.000003401 15 6 0.000000428 -0.000001132 -0.000001804 16 6 0.000000064 -0.000002092 -0.000000727 17 6 -0.000000027 0.000001343 -0.000000115 18 6 0.000000242 -0.000000639 -0.000001232 19 6 0.000000757 -0.000001963 -0.000000810 20 6 0.000000012 0.000001408 -0.000000304 21 6 -0.000001000 -0.000002864 0.000003681 22 6 0.000000460 -0.000002522 -0.000001666 23 6 -0.000000176 -0.000000387 -0.000000731 24 6 0.000000275 0.000000716 -0.000000727 25 6 -0.000001472 -0.000000380 0.000005438 26 6 0.000000127 0.000000009 -0.000000738 27 6 0.000000082 0.000002605 -0.000000483 28 6 0.000000134 0.000001221 -0.000000245 29 6 -0.000000285 0.000003812 -0.000000055 30 6 -0.000000137 0.000003097 0.000000040 31 6 -0.000000355 0.000004524 0.000000496 32 1 0.000000664 -0.000001936 -0.000002607 33 1 -0.000000339 -0.000001678 0.000001778 34 1 -0.000000066 -0.000003400 0.000000691 35 1 0.000000641 0.000002309 -0.000002741 36 1 0.000000848 0.000001368 -0.000003412 37 1 0.000001121 0.000000752 -0.000004664 38 1 -0.000000593 0.000001494 0.000001954 39 1 -0.000000123 0.000002678 0.000000309 40 1 0.000000397 -0.000003335 -0.000001400 41 1 -0.000000070 0.000002703 -0.000000104 42 1 -0.000000462 -0.000004513 0.000002871 43 1 0.000000479 -0.000003495 -0.000001642 44 1 -0.000001525 0.000000345 0.000006319 45 1 0.000000355 -0.000001416 -0.000001267 46 1 0.000000024 0.000003101 -0.000000354 47 1 0.000000100 0.000000724 -0.000000403 48 1 -0.000000250 0.000005284 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000086 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= 2.23D-11 DEPred=-1.34D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.13892589D-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: 0.31766 0.68234 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 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3.13978 0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.243790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575586 2.602845 2 9 0 -3.555523 -0.939209 1.736260 3 9 0 -6.925955 -0.954093 -1.501487 4 8 0 -0.782205 0.310145 -1.217505 5 7 0 -2.177672 1.986194 0.806242 6 7 0 1.561676 -1.046287 0.238707 7 7 0 -1.968584 2.726229 -0.303377 8 7 0 -3.789742 3.459416 0.799840 9 7 0 8.652818 0.785368 -1.743778 10 6 0 -1.501967 -0.187017 -0.117406 11 6 0 -0.865043 -1.549570 0.272169 12 6 0 -1.372001 0.812381 1.051572 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773322 -2.476907 -0.936301 15 6 0 0.490032 -1.368817 0.889339 16 6 0 -3.929121 -0.765153 0.447852 17 6 0 -3.408109 -0.224604 -1.795767 18 6 0 2.653998 -0.937598 1.067522 19 6 0 -5.261121 -0.958821 0.142346 20 6 0 -4.735912 -0.409042 -2.155709 21 6 0 -3.272577 2.426758 1.439583 22 6 0 2.394062 -1.187714 2.387596 23 6 0 -5.639506 -0.773208 -1.175265 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960316 3.596860 -0.258786 26 6 0 5.119906 -0.547949 1.251940 27 6 0 4.023280 -0.240699 -0.870667 28 6 0 6.329637 -0.198257 0.684510 29 6 0 5.228548 0.109710 -1.449172 30 6 0 6.390553 0.133357 -0.673023 31 6 0 7.638648 0.493267 -1.263968 32 1 0 -1.521597 -1.989185 1.023949 33 1 0 -0.327896 1.109796 1.131725 34 1 0 -1.694876 0.379518 1.993348 35 1 0 -0.095315 -2.053735 -1.672949 36 1 0 -1.753102 -2.610039 -1.391969 37 1 0 -0.396273 -3.451816 -0.632674 38 1 0 -1.016354 1.248825 -1.307186 39 1 0 -2.679269 0.054724 -2.541711 40 1 0 -5.972492 -1.239956 0.903171 41 1 0 -5.070488 -0.274778 -3.173320 42 1 0 -3.641634 1.975381 2.345281 43 1 0 3.068412 -1.165616 3.226094 44 1 0 -3.080725 4.355183 -1.014003 45 1 0 5.090447 -0.809598 2.300158 46 1 0 3.118797 -0.260864 -1.459967 47 1 0 7.229055 -0.182719 1.282661 48 1 0 5.277289 0.366077 -2.497566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524671 4.239919 6.278902 0.000000 5 N 4.943224 3.364727 6.042937 2.975234 0.000000 6 N 2.557740 5.332903 8.664678 3.074775 4.847758 7 N 5.856291 4.484855 6.289337 2.842637 1.350046 8 N 7.009564 4.503293 5.883111 4.799257 2.183849 9 N 9.330413 12.811262 15.677455 9.461631 11.191251 10 C 3.789580 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546211 2.881776 6.362777 2.397667 1.444690 13 C 4.969319 2.361899 4.123732 2.411028 2.823628 14 C 3.953800 4.153040 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979311 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311114 5.653482 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588562 21 C 5.786583 3.390842 5.781627 4.212140 1.339416 22 C 1.711089 5.990288 10.101596 5.032793 5.785769 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617700 11.062507 5.106278 6.648256 25 C 6.974696 4.991033 6.162936 4.057808 2.083522 26 C 4.695919 8.697742 12.363214 6.455183 7.737904 27 C 4.961599 8.045013 10.990569 4.849372 6.798741 28 C 6.066681 9.968529 13.455875 7.379324 8.784130 29 C 6.276377 9.402506 12.201080 6.018554 7.966190 30 C 6.750103 10.289775 13.386496 7.195566 8.890203 31 C 8.173335 11.677449 14.638268 8.422971 10.142718 32 H 2.790244 2.397226 6.054447 3.295108 4.035030 33 H 3.243304 3.870589 7.397826 2.522840 2.072603 34 H 3.182722 2.295025 6.430907 3.338766 2.055168 35 H 4.383064 4.983765 6.920712 2.503433 5.177222 36 H 4.821984 3.978217 5.432546 3.082297 5.112509 37 H 3.909385 4.680374 7.044870 3.826660 5.900493 38 H 5.133770 4.527409 6.309832 0.971590 2.521696 39 H 6.389510 4.478478 4.487105 2.327577 3.897559 40 H 6.933893 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414545 42 H 5.646887 2.978784 5.845186 4.862385 2.124133 43 H 2.443595 6.793186 11.058125 6.062235 6.581108 44 H 7.928733 5.984978 6.573571 4.656923 3.121043 45 H 4.426278 8.665309 12.604257 6.936557 7.929300 46 H 4.887392 7.431189 10.068730 3.950020 6.183653 47 H 6.765478 10.820590 14.446827 8.406785 9.665282 48 H 7.096328 9.881682 12.314795 6.193477 8.313626 6 7 8 9 10 6 N 0.000000 7 N 5.195043 0.000000 8 N 7.018113 2.251947 0.000000 9 N 7.587457 10.892928 12.978360 0.000000 10 C 3.201730 2.956233 4.401333 10.330067 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566771 2.419630 3.593833 10.407292 1.543436 13 C 4.633333 3.283987 4.146959 11.748517 1.526391 14 C 2.979855 5.376046 6.881345 10.007326 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074039 4.241498 12.865168 2.558287 17 C 5.432588 3.606504 4.522701 12.103252 2.540017 18 C 1.375469 6.055679 7.805586 6.845281 4.386282 19 C 6.824038 4.961759 4.702985 14.149112 3.846347 20 C 6.767491 4.573747 4.959382 13.448212 3.829148 21 C 6.072409 2.197268 1.320271 12.451627 3.520099 22 C 2.308807 6.449260 7.896595 7.754569 4.738720 23 C 7.343767 5.146058 5.023721 14.388291 4.310675 24 C 2.447194 6.821739 8.732756 5.378979 5.498710 25 C 6.500364 1.320424 1.351861 12.040539 4.057647 26 C 3.733092 7.961529 9.779836 4.820117 6.771601 27 C 2.817654 6.710209 8.804814 4.821593 5.576615 28 C 4.863264 8.853757 10.760748 3.501610 7.872561 29 C 4.198954 7.743238 9.879683 3.502704 6.867422 30 C 5.053797 8.759840 10.810661 2.586403 7.918536 31 C 6.446537 9.909983 11.986052 1.159346 9.237328 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002775 2.713712 4.197052 9.435412 2.149534 34 H 3.964444 3.294982 3.911355 11.009342 2.193959 35 H 2.723050 5.313466 7.082253 9.197574 2.807672 36 H 4.011506 5.450433 6.766847 10.951517 2.749294 37 H 3.221714 6.383482 7.831530 10.053574 3.485251 38 H 3.782005 2.024129 4.125282 9.690113 1.926924 39 H 5.189274 3.556986 4.898065 11.383617 2.705870 40 H 7.565892 5.763476 5.182584 15.000266 4.704876 41 H 7.498184 5.183090 5.600939 13.838231 4.699006 42 H 6.375152 3.221530 2.147717 13.011153 3.913945 43 H 3.347980 7.278389 8.620435 7.726032 5.746739 44 H 7.231670 2.096506 2.143625 12.286260 4.891619 45 H 4.093632 8.313266 9.966604 5.620304 7.049266 46 H 2.434545 6.011811 8.165484 5.639197 4.812420 47 H 5.827073 9.776199 11.615170 3.481900 8.842565 48 H 4.825738 7.930162 10.131767 3.483991 7.206205 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389914 5.858012 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858848 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431079 5.994751 5.372745 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528297 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635925 8.274185 6.575668 4.716040 27 C 5.187958 5.823490 7.003824 5.292667 4.105376 28 C 7.332086 7.776333 9.373389 7.633564 5.959291 29 C 6.545844 7.093287 8.268682 6.555613 5.487095 30 C 7.507949 7.980761 9.375651 7.629148 6.285988 31 C 8.879507 9.308886 10.672532 8.926955 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008211 35 H 2.151777 4.155425 3.522553 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752026 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882934 40 H 5.155586 5.039705 3.415712 5.651998 6.463824 41 H 5.584108 5.719303 3.413945 5.321584 6.972913 42 H 4.942928 2.859630 3.754558 6.230479 5.511270 43 H 4.934081 5.325250 7.128365 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334679 6.778866 8.536789 6.902056 4.844270 46 H 4.531229 5.256135 6.165937 4.509286 3.695566 47 H 8.270659 8.661513 10.351784 8.615401 6.853901 48 H 7.004954 7.550406 8.521512 6.865129 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185162 6.825072 4.135126 4.807206 22 C 6.627503 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881469 7.711510 1.466544 9.225507 9.080088 25 C 4.523834 4.143238 7.337637 5.119457 4.774758 26 C 9.087278 9.062014 2.503306 10.448240 10.429214 27 C 8.078008 7.488765 2.473293 9.367069 8.854553 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392922 8.650072 3.749522 10.663388 10.002938 30 C 10.419182 9.869269 4.258907 11.731120 11.237917 31 C 11.761259 11.082824 5.685944 13.057193 12.439417 32 H 2.761579 3.824065 4.306196 3.977803 4.789457 33 H 4.117273 4.454048 3.617683 5.440106 5.704796 34 H 2.947995 4.202085 4.637311 4.235027 5.204267 35 H 4.566871 3.786213 4.039142 5.583877 4.947041 36 H 3.394644 2.931280 5.316830 4.169754 3.784818 37 H 4.568010 4.564958 4.303036 5.521089 5.514579 38 H 3.952275 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694970 7.053587 4.010635 5.209782 43 H 7.539527 8.249237 2.209788 8.884446 9.510188 44 H 5.392089 4.657551 8.076715 5.859172 5.171167 45 H 9.207911 9.452210 2.733507 10.575130 10.796876 46 H 7.318964 6.535639 2.657482 8.560232 7.886854 47 H 11.204510 11.073741 4.641905 12.566111 12.451267 48 H 9.732069 8.733703 4.614226 10.944523 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878607 2.532867 9.734279 0.000000 25 C 2.085930 7.652767 5.207254 8.105132 0.000000 26 C 8.906057 3.021463 11.032090 1.398743 9.206069 27 C 8.104450 3.763969 9.682240 1.398494 7.991987 28 C 9.983153 4.400940 12.126406 2.417226 10.079481 29 C 9.272688 4.943522 10.907299 2.417659 8.979684 30 C 10.153761 5.204282 12.074619 2.792578 9.980290 31 C 11.406244 6.607972 13.338710 4.219634 11.089667 32 H 4.768568 4.223064 4.824140 5.677384 5.909249 33 H 3.240419 3.776879 6.089426 4.642044 3.879259 34 H 2.643291 4.396710 5.189315 5.919762 4.126104 35 H 6.313293 4.840973 5.711873 4.818374 6.491326 36 H 5.974598 5.788530 4.304074 6.340350 6.423945 37 H 6.864766 4.694056 5.912769 5.331798 7.509857 38 H 3.744704 5.587402 5.047728 5.585476 3.223570 39 H 4.672180 7.181950 3.363874 7.314771 4.223442 40 H 4.584983 8.497380 2.156068 9.953552 5.815337 41 H 5.640005 9.352900 2.136455 9.738876 5.285539 42 H 1.077141 6.814439 4.892901 8.220910 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436298 44 H 3.126614 8.501051 5.733564 8.715846 1.076988 45 H 9.008594 2.724172 11.278821 2.156087 9.527846 46 H 7.515342 4.023435 8.777895 2.138731 7.299349 47 H 10.822120 5.060441 13.114494 3.397067 10.976546 48 H 9.635755 5.881503 11.055446 3.397677 9.127335 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695710 4.976559 6.799540 6.207678 7.024820 34 H 6.917451 6.425306 8.151055 7.736766 8.517294 35 H 6.166109 4.570950 7.090868 5.751007 6.917348 36 H 7.647267 6.265151 8.686720 7.492912 8.623353 37 H 6.512484 5.468123 7.586731 6.707440 7.675683 38 H 6.887031 5.273247 7.747546 6.349531 7.517226 39 H 8.693798 6.914031 9.572507 7.983122 9.260661 40 H 11.119434 10.201004 12.348090 11.524687 12.538551 41 H 11.113131 9.380831 12.035429 10.449433 11.737696 42 H 9.182982 8.602571 10.339686 9.826430 10.637104 43 H 2.913319 4.307052 4.246295 5.305729 5.284607 44 H 9.819651 8.462243 10.591207 9.341169 10.375220 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341778 3.322683 0.000000 34 H 9.886239 2.565251 1.773227 0.000000 35 H 8.152831 3.051509 4.234173 4.681992 0.000000 36 H 9.892009 2.505137 4.715657 4.516770 1.771068 37 H 8.973415 2.479928 4.891430 4.823016 1.768440 38 H 8.688025 4.021712 2.538029 3.479886 3.448042 39 H 10.405977 4.269859 4.487345 4.652019 3.446326 40 H 13.891137 4.515131 6.118418 4.702040 6.468373 41 H 12.874690 5.757681 6.553064 6.206232 5.492554 42 H 11.936000 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593341 5.157132 5.899030 44 H 11.396571 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836612 5.865812 6.895560 6.650232 46 H 4.586521 5.539872 4.524961 5.958769 3.686498 47 H 2.666467 8.938913 7.668174 8.969824 8.116818 48 H 2.667200 8.010816 6.718852 8.293346 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046417 4.599165 2.390652 0.000000 40 H 4.994803 6.192364 5.970177 4.938494 0.000000 41 H 4.430768 6.196510 4.715912 2.495081 4.285203 42 H 6.209643 6.989639 4.556369 5.338329 4.225041 43 H 6.830802 5.667526 6.562428 8.233629 9.334851 44 H 7.100687 8.264437 3.741262 4.581376 6.583574 45 H 7.981701 6.759211 7.385327 9.195610 11.159096 46 H 5.409126 4.818953 4.404767 5.906551 9.444289 47 H 9.681150 8.514760 8.760331 10.623422 13.249250 48 H 7.714014 7.088261 6.465771 7.962771 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391717 7.460992 0.000000 44 H 5.482549 4.154861 9.288139 0.000000 45 H 11.553770 9.165554 2.252274 10.218937 0.000000 46 H 8.366610 8.073669 4.772870 7.742148 4.281011 47 H 13.082164 11.133663 4.696166 11.496034 2.449882 48 H 10.389602 10.275710 6.323410 9.379250 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941908683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543668171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2391 761. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000599 -0.000003404 -0.000002116 2 9 0.000000381 -0.000003676 -0.000000952 3 9 0.000000229 -0.000000293 -0.000000896 4 8 -0.000000213 0.000001441 0.000000622 5 7 -0.000000539 -0.000001867 0.000002850 6 7 0.000000301 0.000000192 -0.000001344 7 7 -0.000001102 -0.000000233 0.000004112 8 7 -0.000001250 -0.000002302 0.000005058 9 7 -0.000000401 0.000005441 0.000000887 10 6 0.000000023 -0.000000366 -0.000000037 11 6 0.000000550 -0.000000673 -0.000001974 12 6 -0.000000273 -0.000001947 0.000001342 13 6 0.000000128 -0.000000329 -0.000000357 14 6 0.000000781 0.000001049 -0.000003293 15 6 0.000000465 -0.000001079 -0.000001828 16 6 0.000000268 -0.000001979 -0.000000804 17 6 -0.000000071 0.000001324 -0.000000031 18 6 0.000000374 -0.000000570 -0.000001300 19 6 0.000000225 -0.000002028 -0.000000998 20 6 0.000000029 0.000001374 -0.000000189 21 6 -0.000000832 -0.000003193 0.000003751 22 6 0.000000503 -0.000002516 -0.000001648 23 6 0.000000228 -0.000000284 -0.000000756 24 6 0.000000169 0.000000676 -0.000000815 25 6 -0.000001192 -0.000000773 0.000005338 26 6 0.000000181 0.000000001 -0.000000876 27 6 -0.000000012 0.000002603 -0.000000308 28 6 0.000000059 0.000001201 -0.000000343 29 6 -0.000000194 0.000003857 0.000000032 30 6 -0.000000146 0.000003137 0.000000115 31 6 -0.000000142 0.000004438 0.000000454 32 1 0.000000695 -0.000001966 -0.000002586 33 1 -0.000000394 -0.000001706 0.000001716 34 1 -0.000000086 -0.000003386 0.000000760 35 1 0.000000601 0.000002306 -0.000002733 36 1 0.000000809 0.000001342 -0.000003445 37 1 0.000001132 0.000000745 -0.000004684 38 1 -0.000000519 0.000001479 0.000001933 39 1 -0.000000172 0.000002622 0.000000348 40 1 0.000000428 -0.000003334 -0.000001328 41 1 -0.000000068 0.000002687 -0.000000013 42 1 -0.000000651 -0.000004582 0.000003138 43 1 0.000000507 -0.000003468 -0.000001614 44 1 -0.000001593 0.000000350 0.000006392 45 1 0.000000351 -0.000001486 -0.000001214 46 1 -0.000000002 0.000003141 -0.000000358 47 1 0.000000092 0.000000685 -0.000000430 48 1 -0.000000258 0.000005350 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 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= -5.87D-11 DEPred=-3.24D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.04722596D-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: 0.68756 0.31244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 -0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 0.00000 -0.00000 1.89721 A11 1.92986 0.00000 -0.00000 0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 -0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 0.00000 2.03366 A30 1.91517 0.00000 -0.00000 0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 0.00000 1.98665 A37 2.11787 0.00000 -0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 -0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 0.00000 2.15997 A42 2.12913 0.00000 -0.00000 0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 -0.00000 0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 -0.00000 0.00000 2.20921 A48 2.04424 -0.00000 -0.00000 0.00000 -0.00000 2.04424 A49 2.11390 0.00000 -0.00000 0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 -0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 -0.00000 0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 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D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 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=-5.060180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575592 2.602845 2 9 0 -3.555522 -0.939203 1.736263 3 9 0 -6.925956 -0.954092 -1.501482 4 8 0 -0.782205 0.310140 -1.217508 5 7 0 -2.177668 1.986194 0.806237 6 7 0 1.561675 -1.046288 0.238709 7 7 0 -1.968580 2.726226 -0.303384 8 7 0 -3.789736 3.459419 0.799833 9 7 0 8.652814 0.785381 -1.743776 10 6 0 -1.501967 -0.187019 -0.117407 11 6 0 -0.865044 -1.549572 0.272170 12 6 0 -1.371998 0.812381 1.051568 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773324 -2.476911 -0.936299 15 6 0 0.490031 -1.368820 0.889340 16 6 0 -3.929121 -0.765150 0.447854 17 6 0 -3.408110 -0.224608 -1.795767 18 6 0 2.653997 -0.937600 1.067523 19 6 0 -5.261121 -0.958817 0.142350 20 6 0 -4.735913 -0.409045 -2.155707 21 6 0 -3.272572 2.426762 1.439578 22 6 0 2.394061 -1.187719 2.387596 23 6 0 -5.639507 -0.773207 -1.175262 24 6 0 3.949911 -0.572971 0.485800 25 6 0 -2.960311 3.596860 -0.258794 26 6 0 5.119906 -0.547961 1.251938 27 6 0 4.023275 -0.240684 -0.870662 28 6 0 6.329637 -0.198266 0.684508 29 6 0 5.228542 0.109728 -1.449167 30 6 0 6.390550 0.133363 -0.673021 31 6 0 7.638644 0.493276 -1.263966 32 1 0 -1.521598 -1.989185 1.023951 33 1 0 -0.327892 1.109795 1.131720 34 1 0 -1.694873 0.379520 1.993346 35 1 0 -0.095316 -2.053741 -1.672947 36 1 0 -1.753103 -2.610043 -1.391966 37 1 0 -0.396276 -3.451821 -0.632670 38 1 0 -1.016353 1.248820 -1.307191 39 1 0 -2.679270 0.054716 -2.541712 40 1 0 -5.972492 -1.239949 0.903176 41 1 0 -5.070490 -0.274784 -3.173319 42 1 0 -3.641628 1.975387 2.345278 43 1 0 3.068411 -1.165622 3.226095 44 1 0 -3.080720 4.355180 -1.014012 45 1 0 5.090451 -0.809622 2.300153 46 1 0 3.118791 -0.260841 -1.459960 47 1 0 7.229057 -0.182738 1.282657 48 1 0 5.277282 0.366106 -2.497558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524674 4.239918 6.278902 0.000000 5 N 4.943228 3.364726 6.042937 2.975234 0.000000 6 N 2.557740 5.332902 8.664678 3.074774 4.847755 7 N 5.856295 4.484854 6.289336 2.842637 1.350046 8 N 7.009568 4.503291 5.883112 4.799257 2.183849 9 N 9.330414 12.811257 15.677453 9.461627 11.191240 10 C 3.789582 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546214 2.881775 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953799 4.153042 6.363434 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979312 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245425 9.918445 4.311114 5.653479 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126652 4.588563 21 C 5.786586 3.390841 5.781628 4.212140 1.339416 22 C 1.711089 5.990287 10.101596 5.032795 5.785770 23 C 7.458875 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617697 11.062506 5.106277 6.648251 25 C 6.974700 4.991031 6.162936 4.057808 2.083522 26 C 4.695919 8.697741 12.363214 6.455185 7.737905 27 C 4.961598 8.045008 10.990566 4.849365 6.798726 28 C 6.066681 9.968527 13.455875 7.379324 8.784129 29 C 6.276376 9.402500 12.201077 6.018547 7.966174 30 C 6.750103 10.289771 13.386494 7.195562 8.890193 31 C 8.173335 11.677445 14.638267 8.422968 10.142708 32 H 2.790243 2.397227 6.054446 3.295108 4.035030 33 H 3.243309 3.870589 7.397826 2.522839 2.072603 34 H 3.182725 2.295024 6.430907 3.338766 2.055169 35 H 4.383063 4.983767 6.920713 2.503433 5.177222 36 H 4.821983 3.978220 5.432548 3.082297 5.112509 37 H 3.909382 4.680376 7.044871 3.826660 5.900493 38 H 5.133773 4.527409 6.309832 0.971590 2.521696 39 H 6.389511 4.478478 4.487105 2.327577 3.897561 40 H 6.933892 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414546 42 H 5.646890 2.978783 5.845187 4.862385 2.124133 43 H 2.443595 6.793185 11.058124 6.062237 6.581109 44 H 7.928737 5.984976 6.573571 4.656923 3.121043 45 H 4.426278 8.665310 12.604258 6.936561 7.929308 46 H 4.887391 7.431182 10.068727 3.950008 6.183631 47 H 6.765478 10.820589 14.446827 8.406787 9.665284 48 H 7.096328 9.881674 12.314792 6.193467 8.313605 6 7 8 9 10 6 N 0.000000 7 N 5.195039 0.000000 8 N 7.018109 2.251947 0.000000 9 N 7.587457 10.892916 12.978346 0.000000 10 C 3.201728 2.956233 4.401333 10.330063 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566768 2.419630 3.593833 10.407283 1.543436 13 C 4.633332 3.283987 4.146960 11.748513 1.526391 14 C 2.979856 5.376045 6.881345 10.007329 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501965 4.074038 4.241497 12.865165 2.558287 17 C 5.432588 3.606505 4.522702 12.103250 2.540017 18 C 1.375469 6.055678 7.805583 6.845281 4.386281 19 C 6.824037 4.961758 4.702985 14.149109 3.846347 20 C 6.767490 4.573747 4.959384 13.448210 3.829148 21 C 6.072405 2.197268 1.320271 12.451614 3.520099 22 C 2.308807 6.449262 7.896596 7.754569 4.738721 23 C 7.343767 5.146058 5.023722 14.388288 4.310675 24 C 2.447194 6.821734 8.732750 5.378979 5.498708 25 C 6.500361 1.320424 1.351861 12.040525 4.057647 26 C 3.733092 7.961531 9.779837 4.820118 6.771601 27 C 2.817654 6.710193 8.804798 4.821594 5.576609 28 C 4.863264 8.853756 10.760746 3.501610 7.872560 29 C 4.198954 7.743221 9.879665 3.502704 6.867415 30 C 5.053796 8.759830 10.810650 2.586403 7.918533 31 C 6.446537 9.909972 11.986039 1.159346 9.237324 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002770 2.713712 4.197052 9.435401 2.149534 34 H 3.964440 3.294982 3.911355 11.009333 2.193959 35 H 2.723052 5.313465 7.082254 9.197576 2.807672 36 H 4.011507 5.450433 6.766848 10.951520 2.749294 37 H 3.221717 6.383481 7.831530 10.053580 3.485251 38 H 3.782004 2.024129 4.125282 9.690106 1.926924 39 H 5.189274 3.556988 4.898067 11.383615 2.705870 40 H 7.565891 5.763475 5.182583 15.000263 4.704875 41 H 7.498184 5.183091 5.600941 13.838230 4.699006 42 H 6.375148 3.221530 2.147717 13.011140 3.913945 43 H 3.347980 7.278392 8.620437 7.726032 5.746740 44 H 7.231667 2.096506 2.143625 12.286246 4.891619 45 H 4.093632 8.313275 9.966614 5.620305 7.049269 46 H 2.434545 6.011787 8.165460 5.639197 4.812410 47 H 5.827072 9.776203 11.615172 3.481900 8.842566 48 H 4.825738 7.930138 10.131741 3.483991 7.206197 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389912 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858850 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124049 21 C 4.792731 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528292 6.988329 5.287372 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635925 8.274185 6.575667 4.716040 27 C 5.187958 5.823478 7.003819 5.292672 4.105376 28 C 7.332085 7.776331 9.373389 7.633563 5.959290 29 C 6.545844 7.093274 8.268677 6.555618 5.487095 30 C 7.507948 7.980753 9.375648 7.629150 6.285988 31 C 8.879507 9.308877 10.672529 8.926958 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085616 2.893405 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716076 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712558 3.898035 2.124242 3.552340 4.882934 40 H 5.155586 5.039705 3.415712 5.652000 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230479 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778872 8.536791 6.902052 4.844270 46 H 4.531229 5.256117 6.165930 4.509295 3.695566 47 H 8.270658 8.661514 10.351785 8.615399 6.853901 48 H 7.004954 7.550390 8.521505 6.865137 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742101 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185163 6.825069 4.135126 4.807208 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881467 7.711509 1.466544 9.225506 9.080087 25 C 4.523834 4.143239 7.337635 5.119456 4.774758 26 C 9.087278 9.062015 2.503305 10.448240 10.429215 27 C 8.078004 7.488762 2.473293 9.367066 8.854551 28 C 10.277133 10.048690 3.768772 11.628329 11.426183 29 C 9.392917 8.650068 3.749522 10.663384 10.002935 30 C 10.419178 9.869267 4.258907 11.731117 11.237915 31 C 11.761256 11.082822 5.685944 13.057191 12.439415 32 H 2.761578 3.824064 4.306196 3.977802 4.789456 33 H 4.117273 4.454048 3.617680 5.440106 5.704796 34 H 2.947995 4.202085 4.637308 4.235027 5.204267 35 H 4.566872 3.786213 4.039143 5.583879 4.947042 36 H 3.394646 2.931280 5.316830 4.169756 3.784818 37 H 4.568011 4.564957 4.303037 5.521090 5.514578 38 H 3.952274 2.851350 4.887859 4.999288 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694972 7.053583 4.010636 5.209783 43 H 7.539526 8.249238 2.209788 8.884445 9.510188 44 H 5.392088 4.657551 8.076713 5.859171 5.171168 45 H 9.207913 9.452213 2.733507 10.575131 10.796878 46 H 7.318957 6.535634 2.657482 8.560227 7.886850 47 H 11.204510 11.073742 4.641905 12.566111 12.451268 48 H 9.732062 8.733698 4.614226 10.944518 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762308 8.797954 0.000000 24 C 7.878601 2.532867 9.734278 0.000000 25 C 2.085930 7.652769 5.207254 8.105127 0.000000 26 C 8.906058 3.021464 11.032090 1.398743 9.206072 27 C 8.104434 3.763969 9.682237 1.398494 7.991971 28 C 9.983151 4.400941 12.126405 2.417226 10.079480 29 C 9.272672 4.943522 10.907296 2.417659 8.979666 30 C 10.153751 5.204282 12.074617 2.792578 9.980279 31 C 11.406232 6.607972 13.338708 4.219634 11.089655 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776881 6.089426 4.642038 3.879259 34 H 2.643291 4.396710 5.189315 5.919757 4.126104 35 H 6.313293 4.840972 5.711875 4.818375 6.491326 36 H 5.974599 5.788530 4.304075 6.340351 6.423945 37 H 6.864766 4.694055 5.912770 5.331801 7.509857 38 H 3.744704 5.587405 5.047728 5.585474 3.223570 39 H 4.672182 7.181951 3.363874 7.314770 4.223444 40 H 4.584982 8.497379 2.156068 9.953550 5.815336 41 H 5.640007 9.352901 2.136454 9.738876 5.285540 42 H 1.077141 6.814439 4.892902 8.220903 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436300 44 H 3.126614 8.501053 5.733563 8.715842 1.076988 45 H 9.008602 2.724173 11.278822 2.156087 9.527856 46 H 7.515320 4.023435 8.777890 2.138731 7.299324 47 H 10.822122 5.060441 13.114495 3.397067 10.976550 48 H 9.635732 5.881502 11.055441 3.397677 9.127309 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695710 4.976543 6.799538 6.207663 7.024811 34 H 6.917451 6.425295 8.151052 7.736754 8.517286 35 H 6.166107 4.570955 7.090868 5.751013 6.917350 36 H 7.647266 6.265155 8.686720 7.492917 8.623355 37 H 6.512482 5.468133 7.586731 6.707450 7.675688 38 H 6.887034 5.273237 7.747547 6.349520 7.517221 39 H 8.693800 6.914028 9.572507 7.983118 9.260660 40 H 11.119433 10.201000 12.348089 11.524683 12.538548 41 H 11.113132 9.380829 12.035430 10.449431 11.737695 42 H 9.182982 8.602556 10.339683 9.826414 10.637094 43 H 2.913320 4.307051 4.246296 5.305729 5.284607 44 H 9.819654 8.462226 10.591207 9.341150 10.375209 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341769 3.322684 0.000000 34 H 9.886231 2.565252 1.773227 0.000000 35 H 8.152834 3.051509 4.234172 4.681992 0.000000 36 H 9.892012 2.505137 4.715656 4.516771 1.771068 37 H 8.973420 2.479928 4.891430 4.823016 1.768440 38 H 8.688019 4.021712 2.538029 3.479886 3.448042 39 H 10.405975 4.269858 4.487346 4.652019 3.446326 40 H 13.891134 4.515130 6.118418 4.702040 6.468375 41 H 12.874689 5.757679 6.553064 6.206233 5.492554 42 H 11.935989 4.685965 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593343 5.157132 5.899029 44 H 11.396558 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836611 5.865819 6.895564 6.650228 46 H 4.586521 5.539873 4.524939 5.958753 3.686508 47 H 2.666467 8.938912 7.668175 8.969824 8.116816 48 H 2.667200 8.010817 6.718832 8.293331 5.949828 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046415 4.599163 2.390653 0.000000 40 H 4.994805 6.192365 5.970177 4.938494 0.000000 41 H 4.430768 6.196509 4.715912 2.495081 4.285203 42 H 6.209644 6.989639 4.556369 5.338331 4.225041 43 H 6.830801 5.667524 6.562431 8.233630 9.334850 44 H 7.100687 8.264437 3.741262 4.581377 6.583572 45 H 7.981697 6.759204 7.385334 9.195613 11.159096 46 H 5.409134 4.818969 4.404750 5.906545 9.444284 47 H 9.681148 8.514758 8.760334 10.623424 13.249250 48 H 7.714021 7.088275 6.465755 7.962765 11.861780 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391718 7.460992 0.000000 44 H 5.482550 4.154861 9.288142 0.000000 45 H 11.553772 9.165561 2.252276 10.218949 0.000000 46 H 8.366607 8.073649 4.772869 7.742122 4.281010 47 H 13.082165 11.133663 4.696167 11.496039 2.449882 48 H 10.389599 10.275689 6.323409 9.379223 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943670350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545429831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3322 1623. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3287 2939. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000628 -0.000003398 -0.000002094 2 9 0.000000349 -0.000003665 -0.000001060 3 9 0.000000228 -0.000000291 -0.000000905 4 8 -0.000000182 0.000001431 0.000000620 5 7 -0.000000740 -0.000001868 0.000003053 6 7 0.000000303 0.000000216 -0.000001400 7 7 -0.000000981 -0.000000280 0.000004071 8 7 -0.000001210 -0.000002459 0.000005215 9 7 -0.000000364 0.000005437 0.000000873 10 6 0.000000016 -0.000000336 -0.000000066 11 6 0.000000507 -0.000000685 -0.000001982 12 6 -0.000000270 -0.000001934 0.000001349 13 6 0.000000042 -0.000000366 -0.000000258 14 6 0.000000788 0.000001043 -0.000003305 15 6 0.000000479 -0.000001086 -0.000001813 16 6 0.000000250 -0.000001989 -0.000000768 17 6 -0.000000010 0.000001338 -0.000000011 18 6 0.000000326 -0.000000604 -0.000001284 19 6 0.000000349 -0.000002018 -0.000000956 20 6 0.000000019 0.000001387 -0.000000252 21 6 -0.000000782 -0.000003197 0.000003673 22 6 0.000000464 -0.000002519 -0.000001599 23 6 0.000000152 -0.000000319 -0.000000687 24 6 0.000000197 0.000000686 -0.000000836 25 6 -0.000001273 -0.000000640 0.000005248 26 6 0.000000233 0.000000017 -0.000000829 27 6 0.000000037 0.000002621 -0.000000403 28 6 0.000000079 0.000001243 -0.000000456 29 6 -0.000000084 0.000003838 0.000000106 30 6 -0.000000099 0.000003156 0.000000037 31 6 -0.000000365 0.000004387 0.000000561 32 1 0.000000701 -0.000001962 -0.000002585 33 1 -0.000000374 -0.000001707 0.000001718 34 1 -0.000000073 -0.000003381 0.000000726 35 1 0.000000604 0.000002307 -0.000002732 36 1 0.000000815 0.000001345 -0.000003439 37 1 0.000001132 0.000000747 -0.000004681 38 1 -0.000000522 0.000001470 0.000001936 39 1 -0.000000160 0.000002638 0.000000330 40 1 0.000000429 -0.000003335 -0.000001349 41 1 -0.000000079 0.000002694 -0.000000039 42 1 -0.000000611 -0.000004539 0.000003042 43 1 0.000000508 -0.000003464 -0.000001616 44 1 -0.000001586 0.000000368 0.000006370 45 1 0.000000340 -0.000001466 -0.000001202 46 1 -0.000000010 0.000003121 -0.000000352 47 1 0.000000072 0.000000699 -0.000000419 48 1 -0.000000273 0.000005319 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001936 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 0.000000013 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= 3.23D-11 DEPred=-5.06D-12 R=-6.38D+00 Trust test=-6.38D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.24913292D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.339218D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575589 2.602845 2 9 0 -3.555523 -0.939206 1.736261 3 9 0 -6.925955 -0.954093 -1.501485 4 8 0 -0.782205 0.310143 -1.217506 5 7 0 -2.177670 1.986194 0.806240 6 7 0 1.561676 -1.046287 0.238708 7 7 0 -1.968583 2.726228 -0.303380 8 7 0 -3.789740 3.459417 0.799837 9 7 0 8.652816 0.785373 -1.743777 10 6 0 -1.501967 -0.187018 -0.117407 11 6 0 -0.865043 -1.549571 0.272169 12 6 0 -1.372000 0.812381 1.051570 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773322 -2.476909 -0.936300 15 6 0 0.490032 -1.368818 0.889340 16 6 0 -3.929121 -0.765151 0.447853 17 6 0 -3.408109 -0.224606 -1.795767 18 6 0 2.653997 -0.937599 1.067523 19 6 0 -5.261121 -0.958819 0.142348 20 6 0 -4.735913 -0.409044 -2.155708 21 6 0 -3.272575 2.426760 1.439581 22 6 0 2.394062 -1.187716 2.387596 23 6 0 -5.639507 -0.773208 -1.175264 24 6 0 3.949912 -0.572971 0.485799 25 6 0 -2.960314 3.596860 -0.258790 26 6 0 5.119906 -0.547955 1.251939 27 6 0 4.023277 -0.240691 -0.870665 28 6 0 6.329637 -0.198262 0.684509 29 6 0 5.228545 0.109718 -1.449170 30 6 0 6.390551 0.133360 -0.673022 31 6 0 7.638646 0.493271 -1.263967 32 1 0 -1.521597 -1.989185 1.023950 33 1 0 -0.327894 1.109796 1.131723 34 1 0 -1.694875 0.379519 1.993347 35 1 0 -0.095315 -2.053738 -1.672948 36 1 0 -1.753102 -2.610041 -1.391968 37 1 0 -0.396275 -3.451818 -0.632671 38 1 0 -1.016353 1.248822 -1.307188 39 1 0 -2.679269 0.054720 -2.541712 40 1 0 -5.972492 -1.239952 0.903173 41 1 0 -5.070489 -0.274781 -3.173320 42 1 0 -3.641631 1.975383 2.345280 43 1 0 3.068412 -1.165618 3.226095 44 1 0 -3.080723 4.355181 -1.014007 45 1 0 5.090449 -0.809610 2.300155 46 1 0 3.118794 -0.260852 -1.459963 47 1 0 7.229057 -0.182729 1.282659 48 1 0 5.277286 0.366091 -2.497562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524673 4.239918 6.278902 0.000000 5 N 4.943226 3.364726 6.042937 2.975235 0.000000 6 N 2.557740 5.332902 8.664678 3.074774 4.847757 7 N 5.856293 4.484854 6.289337 2.842637 1.350046 8 N 7.009566 4.503292 5.883111 4.799257 2.183849 9 N 9.330413 12.811260 15.677454 9.461629 11.191246 10 C 3.789581 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546213 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153041 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979312 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245426 9.918446 4.311114 5.653481 19 C 6.516563 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588562 21 C 5.786584 3.390841 5.781628 4.212140 1.339416 22 C 1.711089 5.990288 10.101596 5.032794 5.785769 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617699 11.062506 5.106278 6.648254 25 C 6.974698 4.991032 6.162936 4.057808 2.083522 26 C 4.695919 8.697742 12.363214 6.455184 7.737906 27 C 4.961598 8.045011 10.990567 4.849368 6.798734 28 C 6.066681 9.968528 13.455875 7.379324 8.784130 29 C 6.276377 9.402503 12.201078 6.018551 7.966183 30 C 6.750103 10.289773 13.386495 7.195564 8.890199 31 C 8.173335 11.677447 14.638268 8.422969 10.142714 32 H 2.790244 2.397227 6.054446 3.295108 4.035030 33 H 3.243306 3.870589 7.397826 2.522840 2.072603 34 H 3.182723 2.295025 6.430907 3.338766 2.055168 35 H 4.383063 4.983766 6.920713 2.503433 5.177222 36 H 4.821984 3.978219 5.432547 3.082296 5.112509 37 H 3.909383 4.680375 7.044870 3.826660 5.900493 38 H 5.133772 4.527409 6.309832 0.971590 2.521697 39 H 6.389511 4.478477 4.487106 2.327577 3.897560 40 H 6.933893 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414546 42 H 5.646888 2.978783 5.845187 4.862385 2.124133 43 H 2.443595 6.793186 11.058125 6.062236 6.581109 44 H 7.928735 5.984977 6.573571 4.656923 3.121043 45 H 4.426278 8.665310 12.604258 6.936559 7.929304 46 H 4.887392 7.431186 10.068729 3.950014 6.183642 47 H 6.765478 10.820590 14.446827 8.406786 9.665284 48 H 7.096328 9.881678 12.314794 6.193472 8.313616 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018111 2.251947 0.000000 9 N 7.587457 10.892923 12.978354 0.000000 10 C 3.201729 2.956233 4.401333 10.330065 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566770 2.419630 3.593833 10.407288 1.543436 13 C 4.633333 3.283987 4.146959 11.748515 1.526391 14 C 2.979855 5.376045 6.881345 10.007327 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501965 4.074038 4.241497 12.865166 2.558287 17 C 5.432588 3.606505 4.522701 12.103251 2.540017 18 C 1.375469 6.055679 7.805585 6.845281 4.386282 19 C 6.824037 4.961759 4.702985 14.149110 3.846347 20 C 6.767490 4.573747 4.959383 13.448211 3.829148 21 C 6.072407 2.197268 1.320271 12.451621 3.520099 22 C 2.308807 6.449262 7.896596 7.754569 4.738721 23 C 7.343767 5.146058 5.023721 14.388289 4.310675 24 C 2.447194 6.821737 8.732754 5.378979 5.498709 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733092 7.961530 9.779837 4.820117 6.771601 27 C 2.817654 6.710202 8.804806 4.821593 5.576612 28 C 4.863264 8.853757 10.760748 3.501610 7.872561 29 C 4.198954 7.743230 9.879675 3.502704 6.867419 30 C 5.053797 8.759836 10.810656 2.586403 7.918535 31 C 6.446537 9.909978 11.986046 1.159346 9.237326 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002773 2.713712 4.197052 9.435407 2.149534 34 H 3.964442 3.294982 3.911355 11.009338 2.193959 35 H 2.723050 5.313466 7.082254 9.197574 2.807672 36 H 4.011506 5.450432 6.766847 10.951518 2.749293 37 H 3.221716 6.383482 7.831530 10.053577 3.485251 38 H 3.782004 2.024129 4.125283 9.690110 1.926924 39 H 5.189274 3.556987 4.898066 11.383616 2.705870 40 H 7.565891 5.763475 5.182583 15.000265 4.704876 41 H 7.498184 5.183091 5.600940 13.838230 4.699006 42 H 6.375150 3.221530 2.147717 13.011147 3.913945 43 H 3.347980 7.278391 8.620436 7.726032 5.746740 44 H 7.231668 2.096506 2.143625 12.286254 4.891619 45 H 4.093632 8.313271 9.966610 5.620304 7.049268 46 H 2.434545 6.011800 8.165473 5.639197 4.812415 47 H 5.827073 9.776202 11.615172 3.481900 8.842566 48 H 4.825738 7.930151 10.131755 3.483991 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847734 4.481990 17 C 3.535403 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389913 5.858011 4.258087 2.213695 19 C 4.437493 4.369107 2.443041 4.858849 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372745 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528295 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635926 8.274185 6.575667 4.716040 27 C 5.187958 5.823484 7.003822 5.292669 4.105376 28 C 7.332086 7.776332 9.373389 7.633563 5.959291 29 C 6.545844 7.093281 8.268679 6.555615 5.487095 30 C 7.507949 7.980757 9.375649 7.629148 6.285988 31 C 8.879507 9.308882 10.672530 8.926956 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008211 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882934 40 H 5.155586 5.039705 3.415712 5.651999 6.463824 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334679 6.778870 8.536790 6.902054 4.844270 46 H 4.531229 5.256126 6.165933 4.509290 3.695566 47 H 8.270659 8.661514 10.351785 8.615400 6.853901 48 H 7.004954 7.550398 8.521509 6.865133 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185162 6.825071 4.135126 4.807207 22 C 6.627503 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711510 1.466544 9.225506 9.080087 25 C 4.523834 4.143238 7.337637 5.119457 4.774758 26 C 9.087278 9.062015 2.503306 10.448240 10.429215 27 C 8.078006 7.488764 2.473293 9.367067 8.854552 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392920 8.650070 3.749522 10.663386 10.002936 30 C 10.419180 9.869268 4.258907 11.731119 11.237916 31 C 11.761258 11.082822 5.685944 13.057192 12.439416 32 H 2.761579 3.824064 4.306196 3.977802 4.789457 33 H 4.117273 4.454048 3.617682 5.440106 5.704796 34 H 2.947995 4.202085 4.637309 4.235027 5.204267 35 H 4.566872 3.786214 4.039141 5.583878 4.947042 36 H 3.394645 2.931280 5.316830 4.169755 3.784818 37 H 4.568010 4.564957 4.303036 5.521089 5.514578 38 H 3.952274 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694971 7.053585 4.010635 5.209782 43 H 7.539527 8.249237 2.209788 8.884445 9.510188 44 H 5.392089 4.657551 8.076714 5.859171 5.171167 45 H 9.207912 9.452211 2.733507 10.575131 10.796877 46 H 7.318961 6.535636 2.657482 8.560230 7.886852 47 H 11.204510 11.073742 4.641905 12.566111 12.451268 48 H 9.732066 8.733701 4.614226 10.944520 10.048972 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878604 2.532867 9.734279 0.000000 25 C 2.085930 7.652768 5.207254 8.105130 0.000000 26 C 8.906058 3.021463 11.032090 1.398743 9.206071 27 C 8.104443 3.763969 9.682239 1.398494 7.991980 28 C 9.983153 4.400941 12.126406 2.417226 10.079482 29 C 9.272681 4.943522 10.907297 2.417659 8.979676 30 C 10.153757 5.204282 12.074618 2.792577 9.980285 31 C 11.406239 6.607972 13.338709 4.219634 11.089661 32 H 4.768568 4.223064 4.824139 5.677384 5.909249 33 H 3.240419 3.776880 6.089427 4.642042 3.879259 34 H 2.643291 4.396710 5.189315 5.919760 4.126104 35 H 6.313293 4.840972 5.711875 4.818373 6.491327 36 H 5.974598 5.788530 4.304074 6.340350 6.423945 37 H 6.864766 4.694055 5.912769 5.331799 7.509857 38 H 3.744705 5.587404 5.047728 5.585475 3.223570 39 H 4.672181 7.181950 3.363874 7.314771 4.223443 40 H 4.584982 8.497380 2.156068 9.953551 5.815336 41 H 5.640006 9.352900 2.136455 9.738876 5.285540 42 H 1.077141 6.814439 4.892901 8.220907 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436300 44 H 3.126614 8.501052 5.733564 8.715844 1.076988 45 H 9.008599 2.724173 11.278822 2.156087 9.527852 46 H 7.515332 4.023435 8.777892 2.138731 7.299337 47 H 10.822122 5.060441 13.114495 3.397067 10.976549 48 H 9.635744 5.881503 11.055443 3.397677 9.127322 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695711 4.976552 6.799539 6.207671 7.024816 34 H 6.917451 6.425301 8.151054 7.736760 8.517290 35 H 6.166107 4.570952 7.090867 5.751009 6.917348 36 H 7.647266 6.265152 8.686720 7.492914 8.623353 37 H 6.512483 5.468128 7.586731 6.707445 7.675685 38 H 6.887033 5.273242 7.747547 6.349526 7.517224 39 H 8.693799 6.914029 9.572507 7.983120 9.260660 40 H 11.119434 10.201002 12.348090 11.524686 12.538550 41 H 11.113131 9.380830 12.035429 10.449432 11.737696 42 H 9.182983 8.602564 10.339685 9.826423 10.637099 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819653 8.462235 10.591208 9.341160 10.375215 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341774 3.322683 0.000000 34 H 9.886235 2.565252 1.773227 0.000000 35 H 8.152832 3.051509 4.234172 4.681992 0.000000 36 H 9.892010 2.505137 4.715656 4.516770 1.771068 37 H 8.973417 2.479928 4.891430 4.823016 1.768440 38 H 8.688022 4.021712 2.538029 3.479887 3.448042 39 H 10.405976 4.269859 4.487346 4.652019 3.446327 40 H 13.891135 4.515131 6.118418 4.702040 6.468374 41 H 12.874689 5.757680 6.553064 6.206232 5.492555 42 H 11.935995 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593343 5.157133 5.899028 44 H 11.396566 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836611 5.865816 6.895563 6.650229 46 H 4.586521 5.539873 4.524950 5.958761 3.686502 47 H 2.666466 8.938913 7.668175 8.969825 8.116816 48 H 2.667200 8.010817 6.718843 8.293339 5.949823 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046415 4.599164 2.390652 0.000000 40 H 4.994804 6.192364 5.970177 4.938494 0.000000 41 H 4.430768 6.196509 4.715912 2.495081 4.285203 42 H 6.209643 6.989639 4.556369 5.338330 4.225040 43 H 6.830801 5.667525 6.562430 8.233629 9.334851 44 H 7.100687 8.264438 3.741263 4.581377 6.583573 45 H 7.981699 6.759207 7.385331 9.195611 11.159096 46 H 5.409129 4.818961 4.404759 5.906548 9.444286 47 H 9.681149 8.514759 8.760333 10.623423 13.249250 48 H 7.714017 7.088268 6.465763 7.962768 11.861783 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391717 7.460992 0.000000 44 H 5.482550 4.154861 9.288141 0.000000 45 H 11.553771 9.165558 2.252275 10.218944 0.000000 46 H 8.366608 8.073659 4.772869 7.742135 4.281011 47 H 13.082165 11.133664 4.696167 11.496037 2.449882 48 H 10.389600 10.275700 6.323410 9.379237 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942703139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544462623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1649 1496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2220 2027. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 2 cycles NFock= 2 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 0.000000633 -0.000003402 -0.000002101 2 9 0.000000349 -0.000003649 -0.000001087 3 9 0.000000207 -0.000000294 -0.000000920 4 8 -0.000000186 0.000001452 0.000000582 5 7 -0.000000855 -0.000001894 0.000003183 6 7 0.000000370 0.000000197 -0.000001410 7 7 -0.000000897 -0.000000301 0.000004005 8 7 -0.000001176 -0.000002519 0.000005245 9 7 -0.000000433 0.000005435 0.000000898 10 6 -0.000000006 -0.000000383 -0.000000035 11 6 0.000000485 -0.000000684 -0.000002021 12 6 -0.000000280 -0.000001955 0.000001341 13 6 0.000000036 -0.000000366 -0.000000251 14 6 0.000000782 0.000001046 -0.000003291 15 6 0.000000498 -0.000001073 -0.000001770 16 6 0.000000265 -0.000001988 -0.000000746 17 6 0.000000029 0.000001338 0.000000011 18 6 0.000000295 -0.000000574 -0.000001276 19 6 0.000000344 -0.000002013 -0.000000975 20 6 0.000000003 0.000001385 -0.000000279 21 6 -0.000000716 -0.000003152 0.000003604 22 6 0.000000462 -0.000002541 -0.000001596 23 6 0.000000174 -0.000000318 -0.000000622 24 6 0.000000189 0.000000686 -0.000000853 25 6 -0.000001370 -0.000000579 0.000005280 26 6 0.000000211 -0.000000006 -0.000000821 27 6 0.000000004 0.000002622 -0.000000374 28 6 0.000000054 0.000001212 -0.000000386 29 6 -0.000000151 0.000003847 0.000000087 30 6 -0.000000165 0.000003154 0.000000049 31 6 -0.000000121 0.000004432 0.000000461 32 1 0.000000700 -0.000001967 -0.000002576 33 1 -0.000000359 -0.000001704 0.000001702 34 1 -0.000000078 -0.000003375 0.000000733 35 1 0.000000602 0.000002313 -0.000002729 36 1 0.000000804 0.000001340 -0.000003445 37 1 0.000001135 0.000000744 -0.000004680 38 1 -0.000000517 0.000001479 0.000001933 39 1 -0.000000155 0.000002632 0.000000313 40 1 0.000000437 -0.000003330 -0.000001354 41 1 -0.000000082 0.000002693 -0.000000044 42 1 -0.000000603 -0.000004514 0.000003011 43 1 0.000000502 -0.000003464 -0.000001630 44 1 -0.000001585 0.000000361 0.000006367 45 1 0.000000342 -0.000001483 -0.000001208 46 1 -0.000000012 0.000003133 -0.000000346 47 1 0.000000100 0.000000688 -0.000000413 48 1 -0.000000268 0.000005342 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001937 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 0.000000027 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 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.38930236D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003048 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 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 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0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000030 0.000004 NO Predicted change in Energy=-8.503395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575614 2.602845 2 9 0 -3.555519 -0.939182 1.736270 3 9 0 -6.925961 -0.954083 -1.501467 4 8 0 -0.782204 0.310122 -1.217518 5 7 0 -2.177652 1.986195 0.806222 6 7 0 1.561671 -1.046293 0.238712 7 7 0 -1.968565 2.726219 -0.303405 8 7 0 -3.789714 3.459427 0.799814 9 7 0 8.652798 0.785423 -1.743766 10 6 0 -1.501964 -0.187027 -0.117412 11 6 0 -0.865047 -1.549581 0.272172 12 6 0 -1.371987 0.812379 1.051557 13 6 0 -2.968245 -0.396569 -0.486172 14 6 0 -0.773331 -2.476926 -0.936291 15 6 0 0.490029 -1.368830 0.889343 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408111 -0.224622 -1.795766 18 6 0 2.653993 -0.937609 1.067527 19 6 0 -5.261122 -0.958802 0.142362 20 6 0 -4.735917 -0.409055 -2.155702 21 6 0 -3.272552 2.426771 1.439563 22 6 0 2.394060 -1.187737 2.387598 23 6 0 -5.639510 -0.773203 -1.175251 24 6 0 3.949906 -0.572972 0.485804 25 6 0 -2.960292 3.596857 -0.258817 26 6 0 5.119908 -0.547996 1.251933 27 6 0 4.023261 -0.240641 -0.870648 28 6 0 6.329636 -0.198290 0.684505 29 6 0 5.228526 0.109782 -1.449151 30 6 0 6.390539 0.133385 -0.673014 31 6 0 7.638631 0.493309 -1.263957 32 1 0 -1.521603 -1.989188 1.023956 33 1 0 -0.327879 1.109789 1.131702 34 1 0 -1.694860 0.379527 1.993339 35 1 0 -0.095324 -2.053761 -1.672943 36 1 0 -1.753112 -2.610059 -1.391956 37 1 0 -0.396285 -3.451835 -0.632658 38 1 0 -1.016348 1.248802 -1.307205 39 1 0 -2.679272 0.054691 -2.541717 40 1 0 -5.972493 -1.239922 0.903192 41 1 0 -5.070495 -0.274803 -3.173314 42 1 0 -3.641607 1.975404 2.345267 43 1 0 3.068410 -1.165641 3.226096 44 1 0 -3.080701 4.355174 -1.014040 45 1 0 5.090459 -0.809695 2.300139 46 1 0 3.118771 -0.260772 -1.459938 47 1 0 7.229062 -0.182789 1.282646 48 1 0 5.277258 0.366196 -2.497534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524684 4.239917 6.278901 0.000000 5 N 4.943240 3.364720 6.042938 2.975234 0.000000 6 N 2.557740 5.332897 8.664677 3.074771 4.847741 7 N 5.856309 4.484848 6.289336 2.842636 1.350046 8 N 7.009579 4.503283 5.883113 4.799257 2.183849 9 N 9.330414 12.811242 15.677447 9.461613 11.191200 10 C 3.789588 2.866872 5.650108 1.405506 2.456125 11 C 2.830833 3.123269 6.343114 2.384226 3.809180 12 C 3.546226 2.881772 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153049 6.363437 2.801216 4.992787 15 C 1.744154 4.155519 7.802877 2.979315 4.287147 16 C 5.207231 1.352726 3.580033 3.719241 3.281143 17 C 6.196128 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245420 9.918444 4.311115 5.653469 19 C 6.516562 2.334526 2.339633 4.849758 4.315264 20 C 7.348906 4.101441 2.349760 4.126652 4.588565 21 C 5.786596 3.390833 5.781629 4.212139 1.339415 22 C 1.711089 5.990283 10.101594 5.032802 5.785771 23 C 7.458875 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617689 11.062503 5.106273 6.648231 25 C 6.974713 4.991024 6.162935 4.057807 2.083522 26 C 4.695920 8.697738 12.363215 6.455190 7.737905 27 C 4.961597 8.044991 10.990559 4.849345 6.798677 28 C 6.066682 9.968521 13.455874 7.379325 8.784119 29 C 6.276375 9.402482 12.201069 6.018526 7.966122 30 C 6.750103 10.289758 13.386490 7.195552 8.890161 31 C 8.173335 11.677431 14.638262 8.422955 10.142671 32 H 2.790241 2.397231 6.054444 3.295109 4.035031 33 H 3.243326 3.870587 7.397826 2.522837 2.072604 34 H 3.182732 2.295023 6.430910 3.338766 2.055169 35 H 4.383061 4.983770 6.920715 2.503430 5.177219 36 H 4.821977 3.978228 5.432552 3.082296 5.112511 37 H 3.909371 4.680385 7.044875 3.826659 5.900493 38 H 5.133785 4.527406 6.309831 0.971590 2.521696 39 H 6.389514 4.478477 4.487106 2.327577 3.897566 40 H 6.933890 2.574146 2.602535 5.817143 4.981772 41 H 8.296691 5.180788 2.588291 4.749391 5.414550 42 H 5.646898 2.978775 5.845189 4.862385 2.124133 43 H 2.443596 6.793181 11.058122 6.062245 6.581112 44 H 7.928752 5.984970 6.573570 4.656923 3.121043 45 H 4.426280 8.665313 12.604261 6.936574 7.929327 46 H 4.887389 7.431160 10.068716 3.949974 6.183562 47 H 6.765479 10.820586 14.446828 8.406792 9.665285 48 H 7.096326 9.881652 12.314781 6.193437 8.313536 6 7 8 9 10 6 N 0.000000 7 N 5.195028 0.000000 8 N 7.018096 2.251947 0.000000 9 N 7.587456 10.892874 12.978297 0.000000 10 C 3.201722 2.956234 4.401333 10.330048 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566754 2.419630 3.593833 10.407252 1.543436 13 C 4.633329 3.283987 4.146960 11.748502 1.526391 14 C 2.979862 5.376045 6.881346 10.007340 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501962 4.074035 4.241493 12.865152 2.558287 17 C 5.432585 3.606508 4.522707 12.103241 2.540016 18 C 1.375468 6.055671 7.805572 6.845281 4.386278 19 C 6.824035 4.961756 4.702981 14.149099 3.846347 20 C 6.767489 4.573750 4.959388 13.448203 3.829148 21 C 6.072391 2.197268 1.320271 12.451570 3.520098 22 C 2.308807 6.449268 7.896597 7.754569 4.738723 23 C 7.343765 5.146057 5.023722 14.388281 4.310674 24 C 2.447193 6.821717 8.732729 5.378979 5.498701 25 C 6.500349 1.320424 1.351861 12.040478 4.057647 26 C 3.733090 7.961533 9.779837 4.820118 6.771602 27 C 2.817654 6.710142 8.804744 4.821594 5.576590 28 C 4.863263 8.853749 10.760735 3.501611 7.872557 29 C 4.198954 7.743165 9.879606 3.502704 6.867396 30 C 5.053796 8.759797 10.810612 2.586403 7.918521 31 C 6.446536 9.909933 11.985995 1.159346 9.237311 32 H 3.318469 4.919017 5.906096 10.903082 2.133281 33 H 3.002752 2.713711 4.197052 9.435364 2.149533 34 H 3.964426 3.294983 3.911355 11.009302 2.193960 35 H 2.723059 5.313463 7.082252 9.197588 2.807670 36 H 4.011512 5.450434 6.766851 10.951531 2.749295 37 H 3.221724 6.383481 7.831531 10.053598 3.485251 38 H 3.781998 2.024128 4.125282 9.690082 1.926925 39 H 5.189272 3.556994 4.898075 11.383607 2.705870 40 H 7.565888 5.763471 5.182576 15.000252 4.704875 41 H 7.498183 5.183096 5.600948 13.838225 4.699006 42 H 6.375134 3.221530 2.147716 13.011098 3.913945 43 H 3.347980 7.278398 8.620439 7.726033 5.746743 44 H 7.231656 2.096507 2.143625 12.286196 4.891620 45 H 4.093629 8.313300 9.966636 5.620305 7.049277 46 H 2.434546 6.011712 8.165386 5.639197 4.812381 47 H 5.827071 9.776208 11.615174 3.481901 8.842567 48 H 4.825738 7.930061 10.131661 3.483991 7.206170 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847740 4.481989 17 C 3.535401 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389902 5.858009 4.258090 2.213695 19 C 4.437494 4.369106 2.443041 4.858855 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994751 5.372741 22 C 3.902273 4.468622 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528275 6.988324 5.287378 3.573092 25 C 5.581920 3.463107 3.999901 6.490965 6.154757 26 C 6.146770 6.635923 8.274186 6.575664 4.716039 27 C 5.187958 5.823437 7.003805 5.292690 4.105375 28 C 7.332084 7.776322 9.373387 7.633564 5.959290 29 C 6.545843 7.093233 8.268662 6.555636 5.487094 30 C 7.507948 7.980727 9.375639 7.629159 6.285987 31 C 8.879506 9.308848 10.672518 8.926968 7.694594 32 H 1.090641 2.805695 2.628629 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164078 2.621310 34 H 2.715228 1.085615 2.893407 4.194196 3.008205 35 H 2.151777 4.155422 3.522554 1.086930 2.716077 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734433 39 H 3.712556 3.898038 2.124242 3.552335 4.882934 40 H 5.155588 5.039703 3.415712 5.652006 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754559 6.230480 5.511264 43 H 4.934081 5.325253 7.128366 5.814113 3.485650 44 H 6.436582 4.442723 4.782296 7.211629 7.009793 45 H 6.334677 6.778886 8.536797 6.902041 4.844268 46 H 4.531229 5.256060 6.165908 4.509324 3.695565 47 H 8.270657 8.661513 10.351786 8.615395 6.853900 48 H 7.004954 7.550337 8.521485 6.865162 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406295 4.185167 6.825057 4.135124 4.807211 22 C 6.627501 7.217570 1.368473 7.980934 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711506 1.466544 9.225501 9.080085 25 C 4.523830 4.143243 7.337627 5.119452 4.774762 26 C 9.087276 9.062017 2.503305 10.448239 10.429217 27 C 8.077990 7.488751 2.473293 9.367055 8.854542 28 C 10.277129 10.048689 3.768772 11.628326 11.426183 29 C 9.392903 8.650056 3.749522 10.663372 10.002926 30 C 10.419169 9.869260 4.258906 11.731109 11.237911 31 C 11.761245 11.082814 5.685944 13.057182 12.439409 32 H 2.761579 3.824060 4.306196 3.977802 4.789452 33 H 4.117272 4.454049 3.617668 5.440105 5.704797 34 H 2.947996 4.202088 4.637295 4.235029 5.204270 35 H 4.566875 3.786211 4.039148 5.583882 4.947041 36 H 3.394653 2.931279 5.316834 4.169763 3.784819 37 H 4.568017 4.564956 4.303040 5.521097 5.514579 38 H 3.952273 2.851351 4.887858 4.999287 4.159764 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159555 8.836955 3.390855 1.079584 42 H 3.345652 4.694975 7.053570 4.010633 5.209787 43 H 7.539524 8.249239 2.209788 8.884442 9.510189 44 H 5.392084 4.657556 8.076707 5.859167 5.171171 45 H 9.207916 9.452219 2.733507 10.575135 10.796883 46 H 7.318938 6.535616 2.657481 8.560212 7.886837 47 H 11.204509 11.073745 4.641905 12.566111 12.451271 48 H 9.732043 8.733681 4.614226 10.944502 10.048957 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762308 8.797953 0.000000 24 C 7.878579 2.532867 9.734275 0.000000 25 C 2.085930 7.652773 5.207253 8.105108 0.000000 26 C 8.906055 3.021465 11.032091 1.398743 9.206074 27 C 8.104384 3.763968 9.682229 1.398494 7.991917 28 C 9.983139 4.400942 12.126404 2.417226 10.079472 29 C 9.272617 4.943521 10.907286 2.417659 8.979606 30 C 10.153715 5.204283 12.074611 2.792577 9.980243 31 C 11.406192 6.607973 13.338702 4.219634 11.089612 32 H 4.768568 4.223063 4.824136 5.677384 5.909249 33 H 3.240419 3.776884 6.089426 4.642016 3.879259 34 H 2.643291 4.396706 5.189317 5.919738 4.126104 35 H 6.313291 4.840974 5.711876 4.818383 6.491324 36 H 5.974601 5.788528 4.304079 6.340357 6.423947 37 H 6.864767 4.694050 5.912774 5.331809 7.509857 38 H 3.744704 5.587412 5.047727 5.585465 3.223569 39 H 4.672188 7.181954 3.363874 7.314769 4.223452 40 H 4.584977 8.497376 2.156068 9.953544 5.815330 41 H 5.640012 9.352902 2.136454 9.738875 5.285546 42 H 1.077141 6.814435 4.892903 8.220882 3.142381 43 H 7.503661 1.076251 9.764924 2.938961 8.436306 44 H 3.126614 8.501059 5.733563 8.715824 1.076988 45 H 9.008621 2.724176 11.278826 2.156086 9.527882 46 H 7.515251 4.023432 8.777877 2.138730 7.299247 47 H 10.822121 5.060443 13.114496 3.397067 10.976555 48 H 9.635660 5.881501 11.055428 3.397676 9.127226 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695708 4.976493 6.799527 6.207612 7.024778 34 H 6.917444 6.425257 8.151040 7.736715 8.517259 35 H 6.166107 4.570976 7.090870 5.751033 6.917362 36 H 7.647264 6.265172 8.686721 7.492934 8.623364 37 H 6.512476 5.468161 7.586730 6.707479 7.675702 38 H 6.887039 5.273204 7.747545 6.349485 7.517202 39 H 8.693803 6.914017 9.572508 7.983107 9.260654 40 H 11.119431 10.200989 12.348085 11.524671 12.538540 41 H 11.113135 9.380823 12.035431 10.449424 11.737693 42 H 9.182977 8.602509 10.339670 9.826363 10.637059 43 H 2.913323 4.307050 4.246298 5.305727 5.284607 44 H 9.819658 8.462171 10.591200 9.341088 10.375172 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341734 3.322686 0.000000 34 H 9.886202 2.565255 1.773228 0.000000 35 H 8.152846 3.051508 4.234166 4.681990 0.000000 36 H 9.892022 2.505136 4.715655 4.516773 1.771068 37 H 8.973437 2.479929 4.891427 4.823017 1.768440 38 H 8.687998 4.021712 2.538027 3.479886 3.448039 39 H 10.405968 4.269854 4.487346 4.652022 3.446320 40 H 13.891124 4.515131 6.118417 4.702040 6.468379 41 H 12.874686 5.757675 6.553065 6.206236 5.492553 42 H 11.935949 4.685965 3.633569 2.541752 6.704946 43 H 6.618128 5.157118 4.593349 5.157129 5.899030 44 H 11.396514 6.843620 4.766000 5.174036 7.100780 45 H 4.570972 6.836608 5.865838 6.895573 6.650220 46 H 4.586522 5.539875 4.524868 5.958703 3.686542 47 H 2.666467 8.938911 7.668174 8.969819 8.116814 48 H 2.667200 8.010819 6.718768 8.293283 5.949855 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046410 4.599158 2.390656 0.000000 40 H 4.994814 6.192374 5.970175 4.938495 0.000000 41 H 4.430767 6.196508 4.715914 2.495081 4.285203 42 H 6.209647 6.989640 4.556368 5.338336 4.225036 43 H 6.830800 5.667519 6.562439 8.233633 9.334845 44 H 7.100689 8.264438 3.741262 4.581386 6.583566 45 H 7.981688 6.759183 7.385352 9.195621 11.159098 46 H 5.409160 4.819014 4.404696 5.906527 9.444269 47 H 9.681145 8.514750 8.760340 10.623428 13.249248 48 H 7.714045 7.088315 6.465706 7.962747 11.861764 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391719 7.460989 0.000000 44 H 5.482557 4.154860 9.288150 0.000000 45 H 11.553778 9.165576 2.252283 10.218977 0.000000 46 H 8.366596 8.073585 4.772865 7.742043 4.281010 47 H 13.082169 11.133661 4.696171 11.496046 2.449883 48 H 10.389588 10.275623 6.323407 9.379135 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950551617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552311055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2765 2586. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2469 980. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000636 -0.000003361 -0.000002000 2 9 0.000000406 -0.000003703 -0.000000940 3 9 0.000000373 -0.000000275 -0.000000824 4 8 -0.000000180 0.000001274 0.000000726 5 7 -0.000000326 -0.000001895 0.000002715 6 7 0.000000230 0.000000261 -0.000001382 7 7 -0.000001164 -0.000000227 0.000004116 8 7 -0.000001321 -0.000002328 0.000004997 9 7 -0.000000215 0.000005424 0.000000831 10 6 0.000000185 -0.000000153 -0.000000209 11 6 0.000000536 -0.000000693 -0.000001904 12 6 -0.000000299 -0.000001864 0.000001318 13 6 0.000000110 -0.000000345 -0.000000237 14 6 0.000000791 0.000001007 -0.000003379 15 6 0.000000409 -0.000001119 -0.000001928 16 6 0.000000145 -0.000002035 -0.000000803 17 6 -0.000000197 0.000001321 -0.000000169 18 6 0.000000404 -0.000000637 -0.000001264 19 6 0.000000381 -0.000002010 -0.000000924 20 6 0.000000066 0.000001382 -0.000000138 21 6 -0.000001031 -0.000003070 0.000003869 22 6 0.000000519 -0.000002483 -0.000001715 23 6 0.000000028 -0.000000306 -0.000000944 24 6 0.000000194 0.000000682 -0.000000729 25 6 -0.000001089 -0.000000777 0.000005398 26 6 0.000000182 0.000000022 -0.000000816 27 6 0.000000041 0.000002605 -0.000000436 28 6 0.000000142 0.000001227 -0.000000342 29 6 -0.000000211 0.000003834 -0.000000011 30 6 -0.000000009 0.000003125 0.000000083 31 6 -0.000000575 0.000004428 0.000000603 32 1 0.000000670 -0.000001952 -0.000002607 33 1 -0.000000409 -0.000001697 0.000001773 34 1 -0.000000078 -0.000003414 0.000000741 35 1 0.000000623 0.000002291 -0.000002739 36 1 0.000000842 0.000001359 -0.000003424 37 1 0.000001119 0.000000752 -0.000004676 38 1 -0.000000568 0.000001475 0.000001958 39 1 -0.000000177 0.000002647 0.000000378 40 1 0.000000385 -0.000003345 -0.000001336 41 1 -0.000000052 0.000002689 -0.000000014 42 1 -0.000000624 -0.000004639 0.000003183 43 1 0.000000512 -0.000003483 -0.000001606 44 1 -0.000001563 0.000000314 0.000006406 45 1 0.000000352 -0.000001447 -0.000001237 46 1 0.000000023 0.000003125 -0.000000356 47 1 0.000000052 0.000000701 -0.000000428 48 1 -0.000000269 0.000005315 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006406 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000052 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= 6.14D-11 DEPred=-8.50D-12 R=-7.22D+00 Trust test=-7.22D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.82198114D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000032 0.000004 NO Predicted change in Energy=-9.787323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575583 2.602847 2 9 0 -3.555523 -0.939210 1.736260 3 9 0 -6.925954 -0.954096 -1.501488 4 8 0 -0.782204 0.310145 -1.217504 5 7 0 -2.177673 1.986195 0.806242 6 7 0 1.561676 -1.046286 0.238709 7 7 0 -1.968586 2.726229 -0.303378 8 7 0 -3.789744 3.459417 0.799836 9 7 0 8.652818 0.785366 -1.743780 10 6 0 -1.501967 -0.187016 -0.117405 11 6 0 -0.865043 -1.549569 0.272171 12 6 0 -1.372003 0.812383 1.051572 13 6 0 -2.968245 -0.396564 -0.486172 14 6 0 -0.773321 -2.476907 -0.936298 15 6 0 0.490032 -1.368815 0.889342 16 6 0 -3.929121 -0.765154 0.447852 17 6 0 -3.408108 -0.224604 -1.795767 18 6 0 2.653998 -0.937597 1.067523 19 6 0 -5.261120 -0.958822 0.142345 20 6 0 -4.735911 -0.409043 -2.155710 21 6 0 -3.272579 2.426760 1.439581 22 6 0 2.394063 -1.187712 2.387597 23 6 0 -5.639506 -0.773210 -1.175266 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960317 3.596860 -0.258789 26 6 0 5.119908 -0.547957 1.251938 27 6 0 4.023278 -0.240691 -0.870665 28 6 0 6.329639 -0.198266 0.684507 29 6 0 5.228546 0.109718 -1.449171 30 6 0 6.390552 0.133357 -0.673024 31 6 0 7.638647 0.493266 -1.263970 32 1 0 -1.521597 -1.989184 1.023951 33 1 0 -0.327897 1.109798 1.131727 34 1 0 -1.694879 0.379520 1.993348 35 1 0 -0.095311 -2.053737 -1.672945 36 1 0 -1.753099 -2.610037 -1.391968 37 1 0 -0.396276 -3.451817 -0.632669 38 1 0 -1.016354 1.248824 -1.307186 39 1 0 -2.679268 0.054724 -2.541711 40 1 0 -5.972493 -1.239958 0.903170 41 1 0 -5.070486 -0.274780 -3.173321 42 1 0 -3.641636 1.975383 2.345280 43 1 0 3.068413 -1.165614 3.226095 44 1 0 -3.080727 4.355181 -1.014007 45 1 0 5.090451 -0.809614 2.300154 46 1 0 3.118794 -0.260850 -1.459963 47 1 0 7.229059 -0.182735 1.282656 48 1 0 5.277285 0.366091 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524671 4.239919 6.278902 0.000000 5 N 4.943225 3.364729 6.042937 2.975235 0.000000 6 N 2.557740 5.332903 8.664678 3.074774 4.847759 7 N 5.856292 4.484856 6.289337 2.842637 1.350046 8 N 7.009566 4.503295 5.883112 4.799257 2.183849 9 N 9.330413 12.811262 15.677454 9.461630 11.191253 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546212 2.881777 6.362777 2.397668 1.444690 13 C 4.969320 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363433 2.801217 4.992788 15 C 1.744155 4.155521 7.802878 2.979311 4.287150 16 C 5.207231 1.352726 3.580032 3.719242 3.281148 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245428 9.918446 4.311113 5.653484 19 C 6.516564 2.334526 2.339633 4.849759 4.315267 20 C 7.348906 4.101441 2.349760 4.126653 4.588562 21 C 5.786584 3.390845 5.781628 4.212140 1.339416 22 C 1.711089 5.990289 10.101597 5.032792 5.785771 23 C 7.458877 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617701 11.062506 5.106277 6.648258 25 C 6.974696 4.991034 6.162936 4.057808 2.083522 26 C 4.695919 8.697744 12.363215 6.455184 7.737911 27 C 4.961599 8.045012 10.990566 4.849368 6.798737 28 C 6.066681 9.968531 13.455875 7.379324 8.784136 29 C 6.276376 9.402504 12.201077 6.018550 7.966187 30 C 6.750103 10.289775 13.386494 7.195564 8.890204 31 C 8.173335 11.677449 14.638267 8.422970 10.142719 32 H 2.790245 2.397225 6.054446 3.295108 4.035030 33 H 3.243304 3.870589 7.397826 2.522841 2.072603 34 H 3.182724 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983766 6.920714 2.503435 5.177224 36 H 4.821985 3.978217 5.432546 3.082295 5.112508 37 H 3.909385 4.680370 7.044867 3.826661 5.900493 38 H 5.133770 4.527410 6.309832 0.971590 2.521697 39 H 6.389511 4.478478 4.487105 2.327578 3.897558 40 H 6.933895 2.574146 2.602534 5.817145 4.981778 41 H 8.296692 5.180788 2.588292 4.749392 5.414545 42 H 5.646889 2.978787 5.845188 4.862386 2.124133 43 H 2.443595 6.793188 11.058126 6.062234 6.581110 44 H 7.928734 5.984980 6.573571 4.656923 3.121042 45 H 4.426278 8.665313 12.604259 6.936559 7.929310 46 H 4.887392 7.431186 10.068727 3.950013 6.183644 47 H 6.765478 10.820593 14.446828 8.406787 9.665291 48 H 7.096328 9.881679 12.314792 6.193472 8.313620 6 7 8 9 10 6 N 0.000000 7 N 5.195043 0.000000 8 N 7.018114 2.251947 0.000000 9 N 7.587457 10.892930 12.978362 0.000000 10 C 3.201729 2.956233 4.401333 10.330067 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566772 2.419630 3.593833 10.407293 1.543436 13 C 4.633333 3.283987 4.146959 11.748516 1.526391 14 C 2.979854 5.376045 6.881345 10.007324 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074039 4.241499 12.865168 2.558287 17 C 5.432588 3.606503 4.522700 12.103251 2.540017 18 C 1.375469 6.055681 7.805588 6.845281 4.386282 19 C 6.824037 4.961759 4.702986 14.149111 3.846348 20 C 6.767490 4.573746 4.959382 13.448210 3.829148 21 C 6.072410 2.197268 1.320271 12.451629 3.520099 22 C 2.308807 6.449262 7.896598 7.754568 4.738721 23 C 7.343767 5.146058 5.023721 14.388289 4.310675 24 C 2.447194 6.821741 8.732758 5.378979 5.498710 25 C 6.500364 1.320424 1.351861 12.040540 4.057646 26 C 3.733092 7.961535 9.779844 4.820117 6.771603 27 C 2.817655 6.710205 8.804810 4.821593 5.576613 28 C 4.863264 8.853762 10.760755 3.501610 7.872562 29 C 4.198954 7.743234 9.879680 3.502704 6.867419 30 C 5.053796 8.759840 10.810663 2.586403 7.918536 31 C 6.446537 9.909983 11.986053 1.159346 9.237327 32 H 3.318468 4.919015 5.906096 10.903081 2.133281 33 H 3.002776 2.713712 4.197052 9.435414 2.149534 34 H 3.964445 3.294982 3.911355 11.009344 2.193959 35 H 2.723046 5.313468 7.082256 9.197569 2.807674 36 H 4.011504 5.450430 6.766845 10.951513 2.749292 37 H 3.221716 6.383482 7.831529 10.053575 3.485251 38 H 3.782005 2.024129 4.125283 9.690113 1.926924 39 H 5.189274 3.556985 4.898064 11.383616 2.705870 40 H 7.565891 5.763477 5.182585 15.000266 4.704876 41 H 7.498183 5.183089 5.600938 13.838229 4.699006 42 H 6.375153 3.221530 2.147717 13.011154 3.913946 43 H 3.347980 7.278391 8.620439 7.726031 5.746740 44 H 7.231670 2.096506 2.143625 12.286261 4.891619 45 H 4.093632 8.313276 9.966616 5.620304 7.049269 46 H 2.434546 6.011801 8.165475 5.639197 4.812415 47 H 5.827072 9.776208 11.615180 3.481899 8.842568 48 H 4.825738 7.930154 10.131759 3.483992 7.206202 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389916 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858847 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431079 5.994751 5.372746 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528299 6.988330 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635930 8.274186 6.575664 4.716040 27 C 5.187958 5.823488 7.003822 5.292667 4.105376 28 C 7.332085 7.776338 9.373390 7.633560 5.959291 29 C 6.545843 7.093285 8.268680 6.555613 5.487095 30 C 7.507948 7.980762 9.375650 7.629146 6.285988 31 C 8.879506 9.308887 10.672531 8.926953 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893404 4.194195 3.008212 35 H 2.151778 4.155427 3.522556 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216872 2.425017 2.681650 3.752025 3.734430 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155586 5.039705 3.415712 5.651997 6.463824 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754559 6.230479 5.511270 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334679 6.778874 8.536791 6.902051 4.844270 46 H 4.531229 5.256129 6.165933 4.509289 3.695566 47 H 8.270658 8.661520 10.351786 8.615397 6.853901 48 H 7.004954 7.550402 8.521509 6.865131 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742101 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406301 4.185162 6.825074 4.135128 4.807207 22 C 6.627505 7.217569 1.368473 7.980938 8.490258 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881469 7.711510 1.466544 9.225507 9.080087 25 C 4.523835 4.143237 7.337639 5.119458 4.774757 26 C 9.087279 9.062015 2.503305 10.448241 10.429215 27 C 8.078007 7.488763 2.473293 9.367067 8.854551 28 C 10.277135 10.048690 3.768772 11.628331 11.426182 29 C 9.392920 8.650069 3.749522 10.663386 10.002935 30 C 10.419181 9.869267 4.258906 11.731119 11.237915 31 C 11.761259 11.082822 5.685943 13.057192 12.439415 32 H 2.761578 3.824065 4.306196 3.977802 4.789457 33 H 4.117273 4.454049 3.617685 5.440106 5.704797 34 H 2.947995 4.202084 4.637314 4.235026 5.204266 35 H 4.566873 3.786217 4.039137 5.583879 4.947045 36 H 3.394643 2.931279 5.316828 4.169753 3.784817 37 H 4.568006 4.564957 4.303037 5.521085 5.514577 38 H 3.952275 2.851349 4.887859 4.999289 4.159762 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345657 4.694970 7.053589 4.010638 5.209782 43 H 7.539528 8.249238 2.209788 8.884447 9.510189 44 H 5.392090 4.657549 8.076716 5.859173 5.171166 45 H 9.207914 9.452212 2.733507 10.575133 10.796878 46 H 7.318960 6.535635 2.657482 8.560229 7.886851 47 H 11.204512 11.073742 4.641905 12.566113 12.451268 48 H 9.732066 8.733700 4.614226 10.944520 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797956 0.000000 24 C 7.878609 2.532867 9.734279 0.000000 25 C 2.085930 7.652769 5.207254 8.105133 0.000000 26 C 8.906065 3.021463 11.032091 1.398743 9.206076 27 C 8.104447 3.763969 9.682238 1.398495 7.991983 28 C 9.983160 4.400940 12.126406 2.417226 10.079487 29 C 9.272685 4.943522 10.907297 2.417659 8.979680 30 C 10.153763 5.204282 12.074618 2.792577 9.980291 31 C 11.406246 6.607972 13.338709 4.219634 11.089667 32 H 4.768568 4.223065 4.824139 5.677384 5.909249 33 H 3.240419 3.776881 6.089427 4.642047 3.879259 34 H 2.643291 4.396714 5.189314 5.919765 4.126104 35 H 6.313296 4.840969 5.711876 4.818369 6.491329 36 H 5.974597 5.788530 4.304073 6.340347 6.423943 37 H 6.864766 4.694057 5.912767 5.331799 7.509857 38 H 3.744705 5.587403 5.047728 5.585476 3.223570 39 H 4.672179 7.181950 3.363874 7.314770 4.223441 40 H 4.584985 8.497382 2.156068 9.953552 5.815338 41 H 5.640005 9.352901 2.136455 9.738875 5.285538 42 H 1.077141 6.814442 4.892902 8.220912 3.142381 43 H 7.503663 1.076251 9.764928 2.938961 8.436300 44 H 3.126614 8.501052 5.733564 8.715847 1.076988 45 H 9.008605 2.724172 11.278823 2.156087 9.527857 46 H 7.515334 4.023435 8.777891 2.138731 7.299338 47 H 10.822130 5.060441 13.114495 3.397067 10.976556 48 H 9.635748 5.881502 11.055442 3.397677 9.127326 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695716 4.976557 6.799546 6.207677 7.024822 34 H 6.917458 6.425305 8.151060 7.736765 8.517296 35 H 6.166102 4.570947 7.090862 5.751005 6.917343 36 H 7.647263 6.265149 8.686716 7.492910 8.623349 37 H 6.512482 5.468128 7.586729 6.707445 7.675684 38 H 6.887035 5.273243 7.747549 6.349527 7.517226 39 H 8.693799 6.914028 9.572507 7.983119 9.260660 40 H 11.119436 10.201002 12.348091 11.524686 12.538551 41 H 11.113131 9.380828 12.035428 10.449430 11.737694 42 H 9.182989 8.602568 10.339692 9.826428 10.637105 43 H 2.913319 4.307051 4.246295 5.305729 5.284606 44 H 9.819658 8.462237 10.591214 9.341163 10.375220 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341781 3.322683 0.000000 34 H 9.886241 2.565251 1.773227 0.000000 35 H 8.152827 3.051509 4.234174 4.681993 0.000000 36 H 9.892005 2.505138 4.715656 4.516769 1.771068 37 H 8.973416 2.479926 4.891431 4.823015 1.768440 38 H 8.688025 4.021712 2.538031 3.479887 3.448044 39 H 10.405975 4.269860 4.487346 4.652018 3.446331 40 H 13.891136 4.515130 6.118419 4.702039 6.468374 41 H 12.874688 5.757681 6.553064 6.206231 5.492558 42 H 11.936001 4.685964 3.633567 2.541751 6.704950 43 H 6.618127 5.157121 4.593343 5.157136 5.899025 44 H 11.396571 6.843619 4.766000 5.174035 7.100784 45 H 4.570971 6.836612 5.865821 6.895569 6.650224 46 H 4.586521 5.539873 4.524954 5.958764 3.686499 47 H 2.666466 8.938913 7.668182 8.969832 8.116810 48 H 2.667200 8.010817 6.718848 8.293343 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789102 0.000000 39 H 3.046415 4.599166 2.390651 0.000000 40 H 4.994802 6.192360 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285202 42 H 6.209643 6.989638 4.556369 5.338329 4.225044 43 H 6.830802 5.667526 6.562429 8.233629 9.334853 44 H 7.100684 8.264437 3.741262 4.581373 6.583575 45 H 7.981696 6.759205 7.385332 9.195611 11.159099 46 H 5.409126 4.818962 4.404759 5.906546 9.444286 47 H 9.681145 8.514757 8.760335 10.623423 13.249252 48 H 7.714013 7.088268 6.465764 7.962766 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391718 7.460995 0.000000 44 H 5.482547 4.154861 9.288141 0.000000 45 H 11.553771 9.165565 2.252275 10.218949 0.000000 46 H 8.366606 8.073662 4.772869 7.742136 4.281011 47 H 13.082164 11.133672 4.696166 11.496044 2.449882 48 H 10.389598 10.275705 6.323409 9.379240 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941250606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543010105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000592 -0.000003448 -0.000002208 2 9 0.000000309 -0.000003630 -0.000001118 3 9 0.000000075 -0.000000311 -0.000000978 4 8 -0.000000219 0.000001580 0.000000513 5 7 -0.000000932 -0.000001870 0.000003223 6 7 0.000000387 0.000000165 -0.000001380 7 7 -0.000000916 -0.000000331 0.000004078 8 7 -0.000001064 -0.000002421 0.000005240 9 7 -0.000000420 0.000005493 0.000000872 10 6 -0.000000152 -0.000000563 0.000000095 11 6 0.000000507 -0.000000636 -0.000002041 12 6 -0.000000256 -0.000001982 0.000001375 13 6 0.000000026 -0.000000354 -0.000000338 14 6 0.000000778 0.000001066 -0.000003226 15 6 0.000000522 -0.000001071 -0.000001704 16 6 0.000000378 -0.000001938 -0.000000757 17 6 0.000000141 0.000001338 0.000000153 18 6 0.000000310 -0.000000547 -0.000001270 19 6 0.000000243 -0.000002026 -0.000001014 20 6 -0.000000029 0.000001382 -0.000000321 21 6 -0.000000588 -0.000003304 0.000003518 22 6 0.000000452 -0.000002552 -0.000001562 23 6 0.000000338 -0.000000301 -0.000000475 24 6 0.000000134 0.000000674 -0.000000910 25 6 -0.000001487 -0.000000589 0.000005238 26 6 0.000000316 0.000000005 -0.000000883 27 6 0.000000022 0.000002644 -0.000000352 28 6 0.000000032 0.000001273 -0.000000682 29 6 0.000000127 0.000003870 0.000000263 30 6 -0.000000046 0.000003217 -0.000000000 31 6 -0.000000439 0.000004255 0.000000643 32 1 0.000000730 -0.000001971 -0.000002574 33 1 -0.000000349 -0.000001712 0.000001668 34 1 -0.000000078 -0.000003359 0.000000727 35 1 0.000000589 0.000002326 -0.000002730 36 1 0.000000784 0.000001329 -0.000003457 37 1 0.000001146 0.000000738 -0.000004689 38 1 -0.000000475 0.000001486 0.000001906 39 1 -0.000000144 0.000002615 0.000000285 40 1 0.000000471 -0.000003319 -0.000001351 41 1 -0.000000100 0.000002692 -0.000000052 42 1 -0.000000631 -0.000004485 0.000002990 43 1 0.000000501 -0.000003450 -0.000001630 44 1 -0.000001603 0.000000385 0.000006367 45 1 0.000000323 -0.000001516 -0.000001166 46 1 -0.000000058 0.000003138 -0.000000350 47 1 0.000000053 0.000000670 -0.000000426 48 1 -0.000000299 0.000005347 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001939 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 0.000000067 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= 4.55D-13 DEPred=-9.79D-12 R=-4.65D-02 Trust test=-4.65D-02 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.59236596D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007568 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.067765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575652 2.602847 2 9 0 -3.555516 -0.939149 1.736281 3 9 0 -6.925969 -0.954067 -1.501444 4 8 0 -0.782201 0.310091 -1.217532 5 7 0 -2.177625 1.986196 0.806195 6 7 0 1.561665 -1.046302 0.238718 7 7 0 -1.968537 2.726207 -0.303440 8 7 0 -3.789673 3.459442 0.799780 9 7 0 8.652769 0.785499 -1.743753 10 6 0 -1.501961 -0.187042 -0.117418 11 6 0 -0.865052 -1.549596 0.272178 12 6 0 -1.371969 0.812376 1.051540 13 6 0 -2.968244 -0.396576 -0.486170 14 6 0 -0.773343 -2.476953 -0.936277 15 6 0 0.490024 -1.368850 0.889347 16 6 0 -3.929120 -0.765122 0.447871 17 6 0 -3.408112 -0.224645 -1.795766 18 6 0 2.653988 -0.937626 1.067532 19 6 0 -5.261125 -0.958776 0.142379 20 6 0 -4.735921 -0.409071 -2.155695 21 6 0 -3.272518 2.426788 1.439538 22 6 0 2.394057 -1.187769 2.387601 23 6 0 -5.639515 -0.773194 -1.175235 24 6 0 3.949897 -0.572973 0.485811 25 6 0 -2.960256 3.596854 -0.258857 26 6 0 5.119910 -0.548053 1.251924 27 6 0 4.023235 -0.240568 -0.870624 28 6 0 6.329633 -0.198328 0.684498 29 6 0 5.228495 0.109874 -1.449125 30 6 0 6.390520 0.133422 -0.673003 31 6 0 7.638607 0.493366 -1.263945 32 1 0 -1.521611 -1.989192 1.023966 33 1 0 -0.327858 1.109776 1.131674 34 1 0 -1.694840 0.379537 1.993328 35 1 0 -0.095337 -2.053797 -1.672935 36 1 0 -1.753126 -2.610087 -1.391939 37 1 0 -0.396300 -3.451861 -0.632636 38 1 0 -1.016338 1.248772 -1.307228 39 1 0 -2.679272 0.054649 -2.541723 40 1 0 -5.972496 -1.239878 0.903217 41 1 0 -5.070501 -0.274831 -3.173308 42 1 0 -3.641574 1.975434 2.345247 43 1 0 3.068409 -1.165677 3.226099 44 1 0 -3.080662 4.355163 -1.014087 45 1 0 5.090473 -0.809814 2.300115 46 1 0 3.118736 -0.260658 -1.459902 47 1 0 7.229068 -0.182871 1.282627 48 1 0 5.277215 0.366346 -2.497494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524699 4.239917 6.278900 0.000000 5 N 4.943262 3.364712 6.042939 2.975232 0.000000 6 N 2.557740 5.332890 8.664675 3.074765 4.847717 7 N 5.856333 4.484841 6.289337 2.842634 1.350046 8 N 7.009600 4.503274 5.883116 4.799255 2.183849 9 N 9.330413 12.811217 15.677432 9.461585 11.191128 10 C 3.789599 2.866872 5.650108 1.405506 2.456124 11 C 2.830832 3.123274 6.343114 2.384227 3.809179 12 C 3.546245 2.881768 6.362779 2.397666 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823630 14 C 3.953783 4.153059 6.363442 2.801214 4.992787 15 C 1.744154 4.155518 7.802876 2.979319 4.287143 16 C 5.207235 1.352726 3.580033 3.719240 3.281140 17 C 6.196132 3.606605 3.604718 2.741479 3.629342 18 C 2.534165 6.245412 9.918441 4.311115 5.653451 19 C 6.516563 2.334526 2.339633 4.849757 4.315262 20 C 7.348908 4.101441 2.349760 4.126650 4.588570 21 C 5.786615 3.390823 5.781631 4.212137 1.339415 22 C 1.711089 5.990280 10.101593 5.032812 5.785774 23 C 7.458875 3.584344 1.339437 4.976826 4.850255 24 C 3.972556 7.617676 11.062498 5.106264 6.648196 25 C 6.974736 4.991015 6.162936 4.057806 2.083522 26 C 4.695922 8.697733 12.363214 6.455195 7.737901 27 C 4.961595 8.044963 10.990545 4.849308 6.798593 28 C 6.066683 9.968512 13.455871 7.379322 8.784099 29 C 6.276373 9.402453 12.201053 6.018488 7.966032 30 C 6.750103 10.289737 13.386479 7.195531 8.890102 31 C 8.173335 11.677407 14.638249 8.422930 10.142605 32 H 2.790237 2.397238 6.054441 3.295109 4.035032 33 H 3.243353 3.870584 7.397826 2.522835 2.072604 34 H 3.182748 2.295021 6.430913 3.338766 2.055169 35 H 4.383056 4.983777 6.920719 2.503426 5.177215 36 H 4.821968 3.978241 5.432559 3.082296 5.112514 37 H 3.909352 4.680399 7.044883 3.826657 5.900493 38 H 5.133804 4.527402 6.309830 0.971590 2.521694 39 H 6.389519 4.478477 4.487106 2.327576 3.897574 40 H 6.933890 2.574146 2.602536 5.817142 4.981768 41 H 8.296693 5.180788 2.588290 4.749390 5.414556 42 H 5.646915 2.978765 5.845191 4.862384 2.124133 43 H 2.443597 6.793177 11.058120 6.062256 6.581117 44 H 7.928775 5.984961 6.573571 4.656922 3.121043 45 H 4.426283 8.665319 12.604266 6.936594 7.929358 46 H 4.887385 7.431122 10.068696 3.949913 6.183445 47 H 6.765482 10.820583 14.446829 8.406797 9.665284 48 H 7.096324 9.881615 12.314759 6.193383 8.313418 6 7 8 9 10 6 N 0.000000 7 N 5.195006 0.000000 8 N 7.018073 2.251947 0.000000 9 N 7.587454 10.892796 12.978209 0.000000 10 C 3.201712 2.956234 4.401333 10.330022 0.000000 11 C 2.478584 4.453258 5.824280 10.005277 1.553702 12 C 3.566731 2.419631 3.593833 10.407198 1.543436 13 C 4.633323 3.283987 4.146961 11.748479 1.526391 14 C 2.979872 5.376044 6.881347 10.007358 2.538722 15 C 1.294515 4.923083 6.452614 8.843350 2.525519 16 C 5.501956 4.074031 4.241489 12.865130 2.558286 17 C 5.432580 3.606514 4.522715 12.103221 2.540016 18 C 1.375468 6.055656 7.805553 6.845280 4.386273 19 C 6.824031 4.961753 4.702978 14.149079 3.846347 20 C 6.767485 4.573754 4.959396 13.448186 3.829147 21 C 6.072367 2.197268 1.320271 12.451491 3.520098 22 C 2.308807 6.449275 7.896599 7.754570 4.738727 23 C 7.343762 5.146058 5.023725 14.388264 4.310674 24 C 2.447192 6.821683 8.732691 5.378979 5.498689 25 C 6.500326 1.320424 1.351861 12.040389 4.057647 26 C 3.733088 7.961533 9.779832 4.820118 6.771602 27 C 2.817654 6.710051 8.804650 4.821593 5.576556 28 C 4.863260 8.853731 10.760712 3.501611 7.872551 29 C 4.198953 7.743066 9.879501 3.502703 6.867361 30 C 5.053794 8.759735 10.810543 2.586403 7.918499 31 C 6.446534 9.909862 11.985915 1.159346 9.237286 32 H 3.318470 4.919017 5.906097 10.903082 2.133280 33 H 3.002723 2.713711 4.197052 9.435301 2.149532 34 H 3.964404 3.294983 3.911355 11.009251 2.193961 35 H 2.723071 5.313457 7.082249 9.197607 2.807668 36 H 4.011520 5.450436 6.766856 10.951549 2.749296 37 H 3.221738 6.383480 7.831533 10.053629 3.485251 38 H 3.781986 2.024126 4.125280 9.690037 1.926925 39 H 5.189267 3.557004 4.898087 11.383588 2.705870 40 H 7.565884 5.763466 5.182570 15.000233 4.704874 41 H 7.498181 5.183103 5.600959 13.838211 4.699005 42 H 6.375111 3.221530 2.147716 13.011024 3.913945 43 H 3.347980 7.278408 8.620443 7.726033 5.746747 44 H 7.231635 2.096507 2.143625 12.286103 4.891620 45 H 4.093626 8.313336 9.966672 5.620306 7.049290 46 H 2.434547 6.011582 8.165257 5.639197 4.812330 47 H 5.827068 9.776210 11.615173 3.481901 8.842568 48 H 4.825738 7.929927 10.131521 3.483989 7.206124 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889660 3.057476 0.000000 15 C 1.499933 2.872467 3.846684 2.481309 0.000000 16 C 3.167772 3.064626 1.389799 3.847748 4.481988 17 C 3.535398 3.650814 1.392152 3.571221 4.869754 18 C 3.659336 4.389885 5.858004 4.258096 2.213695 19 C 4.437496 4.369106 2.443041 4.858863 5.813935 20 C 4.709457 4.805669 2.431491 4.633049 6.124047 21 C 4.792729 2.523679 3.431081 5.994752 5.372736 22 C 3.902273 4.468624 6.135049 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161349 6.495272 24 C 4.917638 5.528245 6.988314 5.287388 3.573091 25 C 5.581919 3.463107 3.999901 6.490964 6.154755 26 C 6.146768 6.635918 8.274185 6.575660 4.716038 27 C 5.187957 5.823369 7.003779 5.292720 4.105374 28 C 7.332082 7.776305 9.373381 7.633565 5.959288 29 C 6.545842 7.093163 8.268634 6.555666 5.487093 30 C 7.507946 7.980681 9.375621 7.629175 6.285986 31 C 8.879504 9.308798 10.672498 8.926985 7.694592 32 H 1.090641 2.805697 2.628627 2.154151 2.109413 33 H 2.845975 1.088594 3.443567 4.164074 2.621305 34 H 2.715228 1.085616 2.893410 4.194196 3.008199 35 H 2.151777 4.155418 3.522554 1.086930 2.716080 36 H 2.163931 4.222454 2.682640 1.088727 3.431713 37 H 2.158015 4.687440 3.996388 1.088487 2.727808 38 H 3.216874 2.425015 2.681649 3.752024 3.734436 39 H 3.712551 3.898042 2.124242 3.552328 4.882932 40 H 5.155591 5.039702 3.415712 5.652016 6.463822 41 H 5.584102 5.719309 3.413944 5.321580 6.972911 42 H 4.942927 2.859631 3.754561 6.230482 5.511259 43 H 4.934081 5.325256 7.128368 5.814110 3.485650 44 H 6.436582 4.442723 4.782296 7.211629 7.009792 45 H 6.334674 6.778908 8.536807 6.902023 4.844266 46 H 4.531229 5.255966 6.165870 4.509371 3.695563 47 H 8.270655 8.661510 10.351786 8.615389 6.853899 48 H 7.004953 7.550247 8.521447 6.865202 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614457 6.742097 0.000000 19 C 1.380241 2.780110 7.969026 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406291 4.185173 6.825037 4.135121 4.807218 22 C 6.627500 7.217572 1.368473 7.980932 8.490259 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881450 7.711499 1.466544 9.225493 9.080079 25 C 4.523825 4.143250 7.337611 5.119449 4.774768 26 C 9.087274 9.062018 2.503305 10.448237 10.429217 27 C 8.077966 7.488729 2.473292 9.367035 8.854525 28 C 10.277123 10.048686 3.768772 11.628321 11.426180 29 C 9.392876 8.650032 3.749521 10.663350 10.002906 30 C 10.419151 9.869246 4.258906 11.731095 11.237899 31 C 11.761225 11.082797 5.685943 13.057165 12.439395 32 H 2.761581 3.824055 4.306195 3.977803 4.789447 33 H 4.117271 4.454049 3.617648 5.440105 5.704797 34 H 2.947997 4.202092 4.637275 4.235031 5.204274 35 H 4.566880 3.786207 4.039156 5.583888 4.947040 36 H 3.394664 2.931278 5.316838 4.169774 3.784820 37 H 4.568028 4.564954 4.303046 5.521109 5.514579 38 H 3.952270 2.851353 4.887853 4.999285 4.159764 39 H 3.342426 1.079659 6.515750 3.859715 2.143329 40 H 2.146653 3.858921 8.633341 1.078861 3.402396 41 H 3.828325 2.159555 8.836954 3.390855 1.079583 42 H 3.345648 4.694981 7.053550 4.010631 5.209792 43 H 7.539523 8.249242 2.209788 8.884440 9.510190 44 H 5.392079 4.657563 8.076692 5.859163 5.171178 45 H 9.207924 9.452228 2.733506 10.575141 10.796891 46 H 7.318904 6.535584 2.657480 8.560184 7.886811 47 H 11.204507 11.073746 4.641905 12.566110 12.451272 48 H 9.732009 8.733648 4.614225 10.944473 10.048930 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762310 8.797952 0.000000 24 C 7.878542 2.532867 9.734268 0.000000 25 C 2.085930 7.652779 5.207254 8.105072 0.000000 26 C 8.906049 3.021468 11.032090 1.398743 9.206073 27 C 8.104298 3.763966 9.682211 1.398494 7.991821 28 C 9.983116 4.400944 12.126400 2.417225 10.079452 29 C 9.272523 4.943519 10.907267 2.417658 8.979499 30 C 10.153652 5.204283 12.074599 2.792577 9.980175 31 C 11.406120 6.607973 13.338687 4.219634 11.089532 32 H 4.768569 4.223061 4.824134 5.677384 5.909250 33 H 3.240420 3.776889 6.089426 4.641979 3.879259 34 H 2.643291 4.396702 5.189320 5.919708 4.126105 35 H 6.313288 4.840975 5.711879 4.818396 6.491319 36 H 5.974606 5.788526 4.304086 6.340366 6.423951 37 H 6.864768 4.694043 5.912781 5.331824 7.509857 38 H 3.744701 5.587423 5.047726 5.585448 3.223567 39 H 4.672196 7.181958 3.363874 7.314763 4.223464 40 H 4.584971 8.497372 2.156069 9.953535 5.815323 41 H 5.640021 9.352903 2.136454 9.738872 5.285556 42 H 1.077141 6.814433 4.892905 8.220846 3.142380 43 H 7.503663 1.076251 9.764923 2.938962 8.436315 44 H 3.126614 8.501067 5.733563 8.715789 1.076988 45 H 9.008651 2.724181 11.278832 2.156086 9.527921 46 H 7.515134 4.023428 8.777852 2.138730 7.299113 47 H 10.822118 5.060446 13.114496 3.397066 10.976557 48 H 9.635537 5.881499 11.055402 3.397676 9.127080 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489072 8.365824 33 H 5.695703 4.976408 6.799506 6.207527 7.024723 34 H 6.917436 6.425195 8.151020 7.736652 8.517215 35 H 6.166106 4.571010 7.090873 5.751065 6.917379 36 H 7.647261 6.265200 8.686723 7.492963 8.623380 37 H 6.512468 5.468210 7.586731 6.707528 7.675728 38 H 6.887044 5.273145 7.747539 6.349423 7.517167 39 H 8.693805 6.913995 9.572506 7.983083 9.260640 40 H 11.119428 10.200969 12.348078 11.524650 12.538524 41 H 11.113137 9.380808 12.035430 10.449409 11.737684 42 H 9.182970 8.602429 10.339647 9.826276 10.636999 43 H 2.913328 4.307047 4.246302 5.305725 5.284607 44 H 9.819659 8.462073 10.591181 9.340976 10.375102 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151206 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341673 3.322688 0.000000 34 H 9.886153 2.565258 1.773228 0.000000 35 H 8.152865 3.051508 4.234158 4.681988 0.000000 36 H 9.892039 2.505135 4.715654 4.516778 1.771068 37 H 8.973466 2.479930 4.891422 4.823018 1.768440 38 H 8.687956 4.021713 2.538024 3.479886 3.448036 39 H 10.405951 4.269848 4.487348 4.652026 3.446311 40 H 13.891107 4.515133 6.118415 4.702041 6.468386 41 H 12.874674 5.757669 6.553066 6.206240 5.492550 42 H 11.935882 4.685967 3.633571 2.541752 6.704945 43 H 6.618128 5.157117 4.593357 5.157126 5.899032 44 H 11.396431 6.843621 4.766000 5.174037 7.100776 45 H 4.570972 6.836604 5.865866 6.895589 6.650206 46 H 4.586522 5.539878 4.524751 5.958621 3.686597 47 H 2.666466 8.938909 7.668171 8.969813 8.116810 48 H 2.667199 8.010822 6.718660 8.293203 5.949899 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789099 0.000000 39 H 3.046402 4.599150 2.390661 0.000000 40 H 4.994827 6.192389 5.970172 4.938495 0.000000 41 H 4.430765 6.196506 4.715916 2.495082 4.285203 42 H 6.209653 6.989644 4.556366 5.338344 4.225030 43 H 6.830797 5.667511 6.562452 8.233638 9.334840 44 H 7.100692 8.264438 3.741260 4.581398 6.583559 45 H 7.981672 6.759151 7.385380 9.195631 11.159102 46 H 5.409202 4.819089 4.404603 5.906493 9.444242 47 H 9.681140 8.514738 8.760346 10.623430 13.249246 48 H 7.714084 7.088383 6.465618 7.962713 11.861736 41 42 43 44 45 41 H 0.000000 42 H 6.128619 0.000000 43 H 10.391721 7.460988 0.000000 44 H 5.482567 4.154860 9.288160 0.000000 45 H 11.553786 9.165603 2.252294 10.219020 0.000000 46 H 8.366575 8.073479 4.772860 7.741905 4.281010 47 H 13.082172 11.133656 4.696177 11.496050 2.449883 48 H 10.389565 10.275510 6.323404 9.378980 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475634 4.289601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896737 0.0622126 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2962809958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2564569328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000000 0.000005 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 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 0.000000727 -0.000003294 -0.000001798 2 9 0.000000413 -0.000003689 -0.000001127 3 9 0.000000494 -0.000000253 -0.000000768 4 8 -0.000000119 0.000001059 0.000000833 5 7 -0.000000413 -0.000001912 0.000002832 6 7 0.000000195 0.000000343 -0.000001495 7 7 -0.000001028 -0.000000417 0.000004124 8 7 -0.000001415 -0.000002602 0.000005067 9 7 -0.000000136 0.000005375 0.000000827 10 6 0.000000336 0.000000141 -0.000000471 11 6 0.000000465 -0.000000766 -0.000001835 12 6 -0.000000405 -0.000001689 0.000001261 13 6 -0.000000074 -0.000000452 0.000000093 14 6 0.000000781 0.000000948 -0.000003492 15 6 0.000000367 -0.000001156 -0.000002015 16 6 0.000000018 -0.000002115 -0.000000813 17 6 -0.000000186 0.000001315 -0.000000229 18 6 0.000000357 -0.000000704 -0.000001197 19 6 0.000000787 -0.000001953 -0.000000752 20 6 0.000000085 0.000001412 -0.000000211 21 6 -0.000001050 -0.000002919 0.000003933 22 6 0.000000521 -0.000002474 -0.000001781 23 6 -0.000000308 -0.000000383 -0.000000997 24 6 0.000000214 0.000000688 -0.000000643 25 6 -0.000001116 -0.000000510 0.000005434 26 6 0.000000156 -0.000000001 -0.000000669 27 6 0.000000098 0.000002633 -0.000000624 28 6 0.000000250 0.000001193 -0.000000167 29 6 -0.000000430 0.000003830 -0.000000147 30 6 -0.000000038 0.000003066 0.000000086 31 6 -0.000000573 0.000004565 0.000000543 32 1 0.000000648 -0.000001923 -0.000002651 33 1 -0.000000409 -0.000001689 0.000001844 34 1 -0.000000052 -0.000003429 0.000000687 35 1 0.000000659 0.000002276 -0.000002750 36 1 0.000000886 0.000001382 -0.000003397 37 1 0.000001105 0.000000759 -0.000004660 38 1 -0.000000621 0.000001453 0.000001983 39 1 -0.000000171 0.000002680 0.000000370 40 1 0.000000332 -0.000003344 -0.000001378 41 1 -0.000000048 0.000002693 -0.000000083 42 1 -0.000000513 -0.000004622 0.000003080 43 1 0.000000509 -0.000003515 -0.000001603 44 1 -0.000001523 0.000000295 0.000006371 45 1 0.000000365 -0.000001429 -0.000001280 46 1 0.000000065 0.000003130 -0.000000338 47 1 0.000000065 0.000000695 -0.000000404 48 1 -0.000000269 0.000005307 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001943 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 0.000000092 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= 3.09D-11 DEPred=-5.07D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.03187252D-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: 0.57238 0.42762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003244 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 0.00000 2.49524 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-0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D102 0.00985 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000032 0.000004 NO Predicted change in Energy=-2.622383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575618 2.602848 2 9 0 -3.555518 -0.939177 1.736272 3 9 0 -6.925962 -0.954084 -1.501462 4 8 0 -0.782203 0.310116 -1.217521 5 7 0 -2.177648 1.986197 0.806215 6 7 0 1.561670 -1.046294 0.238715 7 7 0 -1.968561 2.726217 -0.303414 8 7 0 -3.789707 3.459431 0.799805 9 7 0 8.652792 0.785437 -1.743764 10 6 0 -1.501964 -0.187029 -0.117413 11 6 0 -0.865048 -1.549583 0.272175 12 6 0 -1.371985 0.812381 1.051553 13 6 0 -2.968244 -0.396571 -0.486171 14 6 0 -0.773332 -2.476931 -0.936286 15 6 0 0.490028 -1.368832 0.889346 16 6 0 -3.929120 -0.765137 0.447863 17 6 0 -3.408111 -0.224628 -1.795766 18 6 0 2.653993 -0.937612 1.067528 19 6 0 -5.261122 -0.958799 0.142365 20 6 0 -4.735917 -0.409060 -2.155701 21 6 0 -3.272546 2.426777 1.439557 22 6 0 2.394060 -1.187742 2.387600 23 6 0 -5.639511 -0.773204 -1.175248 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960286 3.596857 -0.258828 26 6 0 5.119910 -0.548016 1.251929 27 6 0 4.023254 -0.240618 -0.870641 28 6 0 6.329637 -0.198307 0.684501 29 6 0 5.228518 0.109809 -1.449144 30 6 0 6.390535 0.133392 -0.673012 31 6 0 7.638625 0.493320 -1.263955 32 1 0 -1.521605 -1.989187 1.023959 33 1 0 -0.327876 1.109788 1.131697 34 1 0 -1.694858 0.379531 1.993336 35 1 0 -0.095321 -2.053771 -1.672937 36 1 0 -1.753111 -2.610061 -1.391954 37 1 0 -0.396290 -3.451841 -0.632649 38 1 0 -1.016347 1.248795 -1.307211 39 1 0 -2.679272 0.054683 -2.541718 40 1 0 -5.972493 -1.239916 0.903197 41 1 0 -5.070496 -0.274811 -3.173313 42 1 0 -3.641601 1.975413 2.345262 43 1 0 3.068411 -1.165647 3.226097 44 1 0 -3.080695 4.355171 -1.014053 45 1 0 5.090465 -0.809734 2.300130 46 1 0 3.118761 -0.260735 -1.459927 47 1 0 7.229066 -0.182821 1.282638 48 1 0 5.277246 0.366240 -2.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524687 4.239917 6.278901 0.000000 5 N 4.943246 3.364720 6.042939 2.975234 0.000000 6 N 2.557740 5.332894 8.664676 3.074769 4.847737 7 N 5.856315 4.484848 6.289337 2.842636 1.350046 8 N 7.009584 4.503284 5.883115 4.799257 2.183849 9 N 9.330413 12.811236 15.677443 9.461606 11.191186 10 C 3.789591 2.866872 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546231 2.881772 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153049 6.363439 2.801215 4.992788 15 C 1.744155 4.155518 7.802876 2.979316 4.287146 16 C 5.207233 1.352726 3.580032 3.719241 3.281144 17 C 6.196130 3.606605 3.604718 2.741480 3.629338 18 C 2.534165 6.245418 9.918443 4.311115 5.653467 19 C 6.516562 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588567 21 C 5.786601 3.390834 5.781632 4.212140 1.339416 22 C 1.711089 5.990283 10.101595 5.032804 5.785774 23 C 7.458876 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617686 11.062502 5.106271 6.648226 25 C 6.974719 4.991024 6.162937 4.057808 2.083522 26 C 4.695920 8.697738 12.363215 6.455192 7.737910 27 C 4.961596 8.044983 10.990555 4.849335 6.798657 28 C 6.066682 9.968520 13.455874 7.379325 8.784120 29 C 6.276375 9.402474 12.201065 6.018516 7.966101 30 C 6.750103 10.289753 13.386487 7.195547 8.890150 31 C 8.173334 11.677425 14.638258 8.422949 10.142658 32 H 2.790242 2.397230 6.054442 3.295108 4.035031 33 H 3.243331 3.870586 7.397826 2.522838 2.072604 34 H 3.182737 2.295022 6.430909 3.338766 2.055168 35 H 4.383057 4.983773 6.920721 2.503432 5.177221 36 H 4.821977 3.978231 5.432553 3.082292 5.112511 37 H 3.909368 4.680383 7.044873 3.826659 5.900493 38 H 5.133790 4.527406 6.309831 0.971590 2.521696 39 H 6.389517 4.478477 4.487106 2.327577 3.897567 40 H 6.933891 2.574146 2.602535 5.817143 4.981773 41 H 8.296693 5.180788 2.588291 4.749392 5.414551 42 H 5.646902 2.978777 5.845192 4.862386 2.124133 43 H 2.443596 6.793181 11.058123 6.062248 6.581116 44 H 7.928757 5.984970 6.573571 4.656923 3.121043 45 H 4.426280 8.665317 12.604264 6.936581 7.929343 46 H 4.887388 7.431149 10.068710 3.949956 6.183530 47 H 6.765480 10.820587 14.446829 8.406795 9.665293 48 H 7.096326 9.881642 12.314775 6.193422 8.313506 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892859 12.978281 0.000000 10 C 3.201720 2.956233 4.401333 10.330042 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566750 2.419630 3.593833 10.407242 1.543436 13 C 4.633327 3.283987 4.146961 11.748497 1.526391 14 C 2.979863 5.376044 6.881347 10.007341 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525520 16 C 5.501960 4.074034 4.241494 12.865147 2.558287 17 C 5.432584 3.606508 4.522709 12.103236 2.540017 18 C 1.375468 6.055669 7.805570 6.845280 4.386278 19 C 6.824033 4.961755 4.702983 14.149094 3.846347 20 C 6.767488 4.573750 4.959391 13.448199 3.829148 21 C 6.072387 2.197268 1.320271 12.451555 3.520099 22 C 2.308807 6.449271 7.896600 7.754568 4.738725 23 C 7.343764 5.146058 5.023724 14.388277 4.310674 24 C 2.447193 6.821712 8.732723 5.378978 5.498699 25 C 6.500344 1.320424 1.351861 12.040461 4.057647 26 C 3.733090 7.961540 9.779843 4.820117 6.771604 27 C 2.817655 6.710120 8.804721 4.821593 5.576581 28 C 4.863262 8.853751 10.760737 3.501610 7.872557 29 C 4.198954 7.743141 9.879581 3.502703 6.867387 30 C 5.053795 8.759785 10.810599 2.586403 7.918516 31 C 6.446535 9.909920 11.985980 1.159346 9.237305 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002747 2.713712 4.197052 9.435353 2.149533 34 H 3.964422 3.294982 3.911355 11.009293 2.193960 35 H 2.723057 5.313465 7.082255 9.197586 2.807672 36 H 4.011511 5.450431 6.766851 10.951530 2.749293 37 H 3.221729 6.383481 7.831531 10.053606 3.485251 38 H 3.781995 2.024129 4.125282 9.690073 1.926924 39 H 5.189271 3.556994 4.898076 11.383603 2.705870 40 H 7.565887 5.763470 5.182578 15.000248 4.704875 41 H 7.498182 5.183096 5.600951 13.838221 4.699006 42 H 6.375129 3.221530 2.147717 13.011083 3.913946 43 H 3.347980 7.278403 8.620443 7.726032 5.746745 44 H 7.231652 2.096506 2.143625 12.286179 4.891619 45 H 4.093628 8.313317 9.966655 5.620305 7.049283 46 H 2.434547 6.011676 8.165351 5.639197 4.812367 47 H 5.827070 9.776217 11.615184 3.481900 8.842570 48 H 4.825739 7.930027 10.131625 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481988 17 C 3.535401 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389900 5.858008 4.258090 2.213695 19 C 4.437493 4.369106 2.443041 4.858856 5.813934 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792730 2.523679 3.431081 5.994752 5.372740 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495272 24 C 4.917639 5.528271 6.988322 5.287378 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146769 6.635927 8.274187 6.575660 4.716038 27 C 5.187958 5.823421 7.003798 5.292697 4.105375 28 C 7.332083 7.776323 9.373387 7.633560 5.959289 29 C 6.545843 7.093217 8.268654 6.555642 5.487094 30 C 7.507947 7.980718 9.375635 7.629160 6.285987 31 C 8.879505 9.308839 10.672513 8.926969 7.694593 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715227 1.085615 2.893407 4.194195 3.008204 35 H 2.151777 4.155423 3.522558 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712555 3.898038 2.124242 3.552336 4.882934 40 H 5.155588 5.039703 3.415712 5.652008 6.463822 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754561 6.230481 5.511263 43 H 4.934082 5.325256 7.128368 5.814111 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009793 45 H 6.334675 6.778898 8.536802 6.902032 4.844268 46 H 4.531229 5.256035 6.165897 4.509336 3.695565 47 H 8.270656 8.661518 10.351788 8.615389 6.853900 48 H 7.004953 7.550314 8.521474 6.865171 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742100 0.000000 19 C 1.380241 2.780109 7.969029 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185169 6.825055 4.135126 4.807214 22 C 6.627502 7.217571 1.368473 7.980934 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711505 1.466544 9.225499 9.080084 25 C 4.523830 4.143244 7.337626 5.119453 4.774764 26 C 9.087277 9.062019 2.503305 10.448240 10.429218 27 C 8.077983 7.488745 2.473293 9.367049 8.854537 28 C 10.277129 10.048690 3.768772 11.628326 11.426183 29 C 9.392896 8.650050 3.749521 10.663366 10.002920 30 C 10.419165 9.869257 4.258906 11.731106 11.237908 31 C 11.761240 11.082810 5.685943 13.057177 12.439406 32 H 2.761578 3.824059 4.306196 3.977800 4.789451 33 H 4.117272 4.454050 3.617666 5.440105 5.704797 34 H 2.947996 4.202088 4.637293 4.235028 5.204270 35 H 4.566879 3.786216 4.039144 5.583887 4.947047 36 H 3.394655 2.931277 5.316832 4.169765 3.784818 37 H 4.568016 4.564955 4.303043 5.521095 5.514577 38 H 3.952272 2.851351 4.887858 4.999286 4.159763 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345655 4.694978 7.053567 4.010637 5.209790 43 H 7.539525 8.249241 2.209788 8.884443 9.510190 44 H 5.392084 4.657556 8.076705 5.859167 5.171172 45 H 9.207920 9.452223 2.733507 10.575138 10.796887 46 H 7.318928 6.535607 2.657481 8.560203 7.886829 47 H 11.204510 11.073747 4.641905 12.566112 12.451272 48 H 9.732033 8.733672 4.614226 10.944493 10.048949 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762311 8.797954 0.000000 24 C 7.878574 2.532867 9.734274 0.000000 25 C 2.085930 7.652777 5.207255 8.105102 0.000000 26 C 8.906060 3.021466 11.032092 1.398743 9.206081 27 C 8.104363 3.763967 9.682224 1.398494 7.991893 28 C 9.983140 4.400942 12.126404 2.417226 10.079474 29 C 9.272595 4.943520 10.907281 2.417658 8.979580 30 C 10.153704 5.204282 12.074608 2.792577 9.980230 31 C 11.406178 6.607972 13.338698 4.219633 11.089596 32 H 4.768569 4.223063 4.824135 5.677384 5.909249 33 H 3.240419 3.776887 6.089427 4.642011 3.879259 34 H 2.643291 4.396708 5.189317 5.919734 4.126104 35 H 6.313294 4.840969 5.711882 4.818380 6.491327 36 H 5.974602 5.788527 4.304081 6.340355 6.423946 37 H 6.864767 4.694050 5.912772 5.331814 7.509857 38 H 3.744704 5.587416 5.047727 5.585463 3.223570 39 H 4.672189 7.181956 3.363874 7.314768 4.223453 40 H 4.584979 8.497376 2.156068 9.953543 5.815330 41 H 5.640015 9.352903 2.136455 9.738874 5.285548 42 H 1.077141 6.814436 4.892906 8.220875 3.142381 43 H 7.503664 1.076251 9.764925 2.938961 8.436311 44 H 3.126614 8.501063 5.733563 8.715818 1.076988 45 H 9.008637 2.724177 11.278829 2.156086 9.527901 46 H 7.515220 4.023431 8.777870 2.138731 7.299210 47 H 10.822129 5.060444 13.114497 3.397066 10.976565 48 H 9.635629 5.881500 11.055420 3.397676 9.127188 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695713 4.976474 6.799528 6.207593 7.024769 34 H 6.917448 6.425243 8.151041 7.736701 8.517252 35 H 6.166099 4.570980 7.090863 5.751036 6.917359 36 H 7.647259 6.265175 8.686717 7.492937 8.623363 37 H 6.512473 5.468177 7.586730 6.707494 7.675710 38 H 6.887044 5.273189 7.747548 6.349470 7.517196 39 H 8.693805 6.914011 9.572509 7.983100 9.260651 40 H 11.119431 10.200983 12.348084 11.524665 12.538536 41 H 11.113136 9.380818 12.035431 10.449420 11.737690 42 H 9.182981 8.602489 10.339669 9.826342 10.637047 43 H 2.913324 4.307049 4.246299 5.305726 5.284606 44 H 9.819666 8.462147 10.591203 9.341060 10.375159 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341723 3.322686 0.000000 34 H 9.886193 2.565255 1.773228 0.000000 35 H 8.152844 3.051509 4.234166 4.681990 0.000000 36 H 9.892021 2.505138 4.715654 4.516773 1.771068 37 H 8.973445 2.479927 4.891427 4.823016 1.768440 38 H 8.687989 4.021712 2.538029 3.479887 3.448041 39 H 10.405964 4.269853 4.487348 4.652022 3.446326 40 H 13.891120 4.515130 6.118417 4.702040 6.468383 41 H 12.874682 5.757673 6.553066 6.206235 5.492558 42 H 11.935935 4.685966 3.633568 2.541751 6.704949 43 H 6.618127 5.157119 4.593353 5.157132 5.899025 44 H 11.396498 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836607 5.865853 6.895584 6.650208 46 H 4.586521 5.539877 4.524838 5.958682 3.686553 47 H 2.666466 8.938910 7.668181 8.969824 8.116805 48 H 2.667199 8.010820 6.718742 8.293263 5.949863 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789101 0.000000 39 H 3.046406 4.599158 2.390655 0.000000 40 H 4.994817 6.192372 5.970174 4.938494 0.000000 41 H 4.430765 6.196506 4.715913 2.495081 4.285203 42 H 6.209650 6.989641 4.556369 5.338338 4.225039 43 H 6.830799 5.667518 6.562444 8.233636 9.334845 44 H 7.100686 8.264437 3.741262 4.581386 6.583566 45 H 7.981679 6.759172 7.385364 9.195625 11.159101 46 H 5.409168 4.819039 4.404670 5.906517 9.444261 47 H 9.681139 8.514745 8.760347 10.623430 13.249249 48 H 7.714051 7.088336 6.465682 7.962738 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128615 0.000000 43 H 10.391720 7.460991 0.000000 44 H 5.482558 4.154860 9.288154 0.000000 45 H 11.553781 9.165591 2.252286 10.218997 0.000000 46 H 8.366589 8.073556 4.772864 7.742005 4.281010 47 H 13.082170 11.133667 4.696172 11.496057 2.449883 48 H 10.389581 10.275594 6.323406 9.379095 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952179535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553938985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1698. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000585 -0.000003424 -0.000002047 2 9 0.000000408 -0.000003713 -0.000000803 3 9 0.000000374 -0.000000274 -0.000000842 4 8 -0.000000211 0.000001395 0.000000643 5 7 -0.000000361 -0.000001841 0.000002695 6 7 0.000000285 0.000000226 -0.000001311 7 7 -0.000001171 -0.000000065 0.000003948 8 7 -0.000001196 -0.000002277 0.000005079 9 7 -0.000000376 0.000005450 0.000000879 10 6 0.000000179 -0.000000312 -0.000000132 11 6 0.000000550 -0.000000675 -0.000001949 12 6 -0.000000201 -0.000002013 0.000001354 13 6 0.000000270 -0.000000269 -0.000000356 14 6 0.000000797 0.000001034 -0.000003312 15 6 0.000000546 -0.000001066 -0.000001911 16 6 0.000000081 -0.000002021 -0.000000745 17 6 -0.000000259 0.000001331 -0.000000265 18 6 0.000000312 -0.000000610 -0.000001366 19 6 0.000000149 -0.000002021 -0.000001078 20 6 0.000000019 0.000001352 -0.000000069 21 6 -0.000001168 -0.000003094 0.000003886 22 6 0.000000509 -0.000002501 -0.000001649 23 6 0.000000202 -0.000000268 -0.000000886 24 6 0.000000195 0.000000684 -0.000000812 25 6 -0.000001075 -0.000000945 0.000005363 26 6 0.000000170 -0.000000005 -0.000000859 27 6 -0.000000008 0.000002610 -0.000000343 28 6 0.000000060 0.000001197 -0.000000337 29 6 -0.000000217 0.000003845 0.000000054 30 6 -0.000000110 0.000003143 0.000000077 31 6 -0.000000199 0.000004431 0.000000475 32 1 0.000000666 -0.000001975 -0.000002569 33 1 -0.000000379 -0.000001699 0.000001726 34 1 -0.000000113 -0.000003433 0.000000816 35 1 0.000000609 0.000002312 -0.000002734 36 1 0.000000800 0.000001346 -0.000003443 37 1 0.000001127 0.000000754 -0.000004680 38 1 -0.000000546 0.000001488 0.000001963 39 1 -0.000000154 0.000002626 0.000000381 40 1 0.000000434 -0.000003333 -0.000001319 41 1 -0.000000043 0.000002683 0.000000035 42 1 -0.000000658 -0.000004627 0.000003190 43 1 0.000000512 -0.000003466 -0.000001603 44 1 -0.000001584 0.000000327 0.000006420 45 1 0.000000349 -0.000001479 -0.000001219 46 1 0.000000009 0.000003136 -0.000000342 47 1 0.000000098 0.000000687 -0.000000422 48 1 -0.000000263 0.000005348 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006420 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000057 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= -6.09D-11 DEPred=-2.62D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.82239622D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003158 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00000 -0.00000 -1.01362 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0.00000 0.00000 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000032 0.000004 NO Predicted change in Energy=-9.846980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575643 2.602852 2 9 0 -3.555519 -0.939156 1.736280 3 9 0 -6.925965 -0.954070 -1.501453 4 8 0 -0.782199 0.310094 -1.217527 5 7 0 -2.177630 1.986197 0.806198 6 7 0 1.561665 -1.046301 0.238721 7 7 0 -1.968540 2.726208 -0.303437 8 7 0 -3.789680 3.459441 0.799778 9 7 0 8.652770 0.785491 -1.743759 10 6 0 -1.501961 -0.187040 -0.117414 11 6 0 -0.865052 -1.549594 0.272182 12 6 0 -1.371974 0.812377 1.051544 13 6 0 -2.968243 -0.396575 -0.486170 14 6 0 -0.773340 -2.476951 -0.936273 15 6 0 0.490025 -1.368846 0.889351 16 6 0 -3.929120 -0.765126 0.447869 17 6 0 -3.408110 -0.224642 -1.795766 18 6 0 2.653989 -0.937623 1.067533 19 6 0 -5.261125 -0.958781 0.142374 20 6 0 -4.735917 -0.409069 -2.155698 21 6 0 -3.272525 2.426788 1.439537 22 6 0 2.394060 -1.187763 2.387603 23 6 0 -5.639513 -0.773196 -1.175241 24 6 0 3.949898 -0.572973 0.485810 25 6 0 -2.960259 3.596853 -0.258857 26 6 0 5.119912 -0.548058 1.251921 27 6 0 4.023234 -0.240566 -0.870624 28 6 0 6.329635 -0.198335 0.684493 29 6 0 5.228494 0.109875 -1.449127 30 6 0 6.390521 0.133418 -0.673007 31 6 0 7.638607 0.493361 -1.263951 32 1 0 -1.521611 -1.989190 1.023969 33 1 0 -0.327863 1.109779 1.131684 34 1 0 -1.694848 0.379537 1.993331 35 1 0 -0.095330 -2.053797 -1.672928 36 1 0 -1.753122 -2.610082 -1.391938 37 1 0 -0.396301 -3.451860 -0.632630 38 1 0 -1.016337 1.248774 -1.307223 39 1 0 -2.679269 0.054655 -2.541721 40 1 0 -5.972497 -1.239886 0.903209 41 1 0 -5.070495 -0.274828 -3.173311 42 1 0 -3.641582 1.975433 2.345246 43 1 0 3.068412 -1.165668 3.226100 44 1 0 -3.080664 4.355163 -1.014087 45 1 0 5.090477 -0.809821 2.300111 46 1 0 3.118734 -0.260652 -1.459900 47 1 0 7.229072 -0.182882 1.282620 48 1 0 5.277212 0.366349 -2.497496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429469 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524696 4.239918 6.278900 0.000000 5 N 4.943261 3.364717 6.042939 2.975233 0.000000 6 N 2.557740 5.332892 8.664674 3.074762 4.847721 7 N 5.856330 4.484846 6.289337 2.842634 1.350046 8 N 7.009600 4.503280 5.883114 4.799255 2.183849 9 N 9.330413 12.811221 15.677428 9.461583 11.191136 10 C 3.789598 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123272 6.343115 2.384227 3.809180 12 C 3.546244 2.881771 6.362779 2.397667 1.444690 13 C 4.969330 2.361899 4.123732 2.411027 2.823630 14 C 3.953785 4.153055 6.363441 2.801215 4.992787 15 C 1.744154 4.155520 7.802877 2.979317 4.287144 16 C 5.207238 1.352726 3.580032 3.719241 3.281142 17 C 6.196134 3.606606 3.604718 2.741480 3.629340 18 C 2.534165 6.245415 9.918441 4.311112 5.653455 19 C 6.516567 2.334526 2.339633 4.849758 4.315263 20 C 7.348910 4.101441 2.349760 4.126651 4.588568 21 C 5.786616 3.390829 5.781631 4.212138 1.339416 22 C 1.711089 5.990285 10.101595 5.032808 5.785776 23 C 7.458879 3.584344 1.339436 4.976826 4.850256 24 C 3.972556 7.617680 11.062497 5.106261 6.648202 25 C 6.974734 4.991020 6.162936 4.057805 2.083522 26 C 4.695921 8.697739 12.363214 6.455193 7.737909 27 C 4.961595 8.044965 10.990541 4.849304 6.798596 28 C 6.066683 9.968518 13.455870 7.379320 8.784108 29 C 6.276373 9.402455 12.201049 6.018485 7.966037 30 C 6.750102 10.289742 13.386476 7.195528 8.890109 31 C 8.173335 11.677412 14.638245 8.422928 10.142612 32 H 2.790239 2.397236 6.054443 3.295109 4.035032 33 H 3.243348 3.870586 7.397826 2.522837 2.072604 34 H 3.182751 2.295021 6.430910 3.338766 2.055169 35 H 4.383053 4.983776 6.920721 2.503429 5.177218 36 H 4.821971 3.978237 5.432557 3.082294 5.112512 37 H 3.909355 4.680392 7.044879 3.826659 5.900493 38 H 5.133801 4.527404 6.309829 0.971590 2.521693 39 H 6.389520 4.478478 4.487105 2.327576 3.897570 40 H 6.933896 2.574146 2.602535 5.817143 4.981771 41 H 8.296695 5.180788 2.588290 4.749390 5.414554 42 H 5.646917 2.978771 5.845191 4.862384 2.124134 43 H 2.443597 6.793183 11.058124 6.062252 6.581119 44 H 7.928772 5.984966 6.573570 4.656920 3.121043 45 H 4.426282 8.665326 12.604268 6.936592 7.929367 46 H 4.887385 7.431123 10.068691 3.949908 6.183445 47 H 6.765481 10.820589 14.446829 8.406796 9.665294 48 H 7.096324 9.881616 12.314753 6.193379 8.313421 6 7 8 9 10 6 N 0.000000 7 N 5.195007 0.000000 8 N 7.018076 2.251947 0.000000 9 N 7.587454 10.892801 12.978218 0.000000 10 C 3.201712 2.956233 4.401333 10.330022 0.000000 11 C 2.478584 4.453258 5.824280 10.005277 1.553702 12 C 3.566735 2.419631 3.593833 10.407205 1.543436 13 C 4.633322 3.283987 4.146961 11.748478 1.526391 14 C 2.979869 5.376043 6.881347 10.007353 2.538722 15 C 1.294515 4.923083 6.452616 8.843350 2.525519 16 C 5.501957 4.074033 4.241492 12.865131 2.558287 17 C 5.432579 3.606511 4.522711 12.103218 2.540016 18 C 1.375468 6.055657 7.805558 6.845280 4.386273 19 C 6.824031 4.961754 4.702980 14.149079 3.846348 20 C 6.767484 4.573752 4.959393 13.448182 3.829148 21 C 6.072372 2.197269 1.320271 12.451501 3.520099 22 C 2.308807 6.449274 7.896602 7.754569 4.738727 23 C 7.343761 5.146058 5.023724 14.388261 4.310674 24 C 2.447192 6.821686 8.732697 5.378978 5.498689 25 C 6.500328 1.320424 1.351861 12.040396 4.057646 26 C 3.733088 7.961539 9.779842 4.820118 6.771603 27 C 2.817654 6.710052 8.804653 4.821593 5.576555 28 C 4.863260 8.853737 10.760723 3.501611 7.872552 29 C 4.198953 7.743067 9.879505 3.502703 6.867360 30 C 5.053794 8.759739 10.810551 2.586403 7.918500 31 C 6.446534 9.909867 11.985923 1.159346 9.237287 32 H 3.318470 4.919017 5.906097 10.903082 2.133281 33 H 3.002728 2.713712 4.197053 9.435311 2.149533 34 H 3.964410 3.294983 3.911355 11.009261 2.193960 35 H 2.723064 5.313460 7.082252 9.197599 2.807670 36 H 4.011517 5.450433 6.766853 10.951542 2.749295 37 H 3.221738 6.383480 7.831532 10.053628 3.485251 38 H 3.781985 2.024125 4.125279 9.690037 1.926925 39 H 5.189265 3.556999 4.898080 11.383583 2.705870 40 H 7.565885 5.763468 5.182573 15.000234 4.704875 41 H 7.498178 5.183099 5.600954 13.838204 4.699005 42 H 6.375116 3.221530 2.147717 13.011034 3.913946 43 H 3.347980 7.278407 8.620447 7.726033 5.746747 44 H 7.231635 2.096506 2.143625 12.286107 4.891619 45 H 4.093625 8.313343 9.966684 5.620306 7.049292 46 H 2.434547 6.011580 8.165257 5.639197 4.812329 47 H 5.827068 9.776218 11.615186 3.481901 8.842570 48 H 4.825738 7.929927 10.131523 3.483990 7.206123 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057475 0.000000 15 C 1.499933 2.872469 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389800 3.847745 4.481989 17 C 3.535400 3.650813 1.392152 3.571223 4.869755 18 C 3.659336 4.389890 5.858004 4.258093 2.213695 19 C 4.437496 4.369106 2.443041 4.858861 5.813936 20 C 4.709458 4.805668 2.431492 4.633049 6.124048 21 C 4.792730 2.523679 3.431081 5.994752 5.372738 22 C 3.902273 4.468626 6.135050 4.768918 2.429588 23 C 5.049090 5.067988 2.784303 5.161349 6.495273 24 C 4.917638 5.528251 6.988314 5.287384 3.573091 25 C 5.581919 3.463107 3.999901 6.490963 6.154755 26 C 6.146768 6.635926 8.274186 6.575656 4.716037 27 C 5.187957 5.823374 7.003777 5.292717 4.105374 28 C 7.332081 7.776313 9.373382 7.633560 5.959288 29 C 6.545841 7.093168 8.268632 6.555662 5.487093 30 C 7.507945 7.980688 9.375620 7.629170 6.285985 31 C 8.879503 9.308805 10.672497 8.926981 7.694592 32 H 1.090641 2.805696 2.628628 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164075 2.621306 34 H 2.715228 1.085616 2.893408 4.194196 3.008203 35 H 2.151777 4.155420 3.522557 1.086930 2.716077 36 H 2.163931 4.222452 2.682638 1.088727 3.431713 37 H 2.158014 4.687440 3.996386 1.088487 2.727810 38 H 3.216873 2.425016 2.681649 3.752024 3.734434 39 H 3.712553 3.898040 2.124242 3.552331 4.882932 40 H 5.155591 5.039703 3.415712 5.652013 6.463823 41 H 5.584103 5.719308 3.413944 5.321581 6.972911 42 H 4.942928 2.859631 3.754561 6.230482 5.511262 43 H 4.934082 5.325259 7.128370 5.814110 3.485650 44 H 6.436581 4.442723 4.782295 7.211628 7.009791 45 H 6.334673 6.778917 8.536809 6.902018 4.844266 46 H 4.531228 5.255968 6.165867 4.509369 3.695564 47 H 8.270654 8.661519 10.351788 8.615384 6.853899 48 H 7.004952 7.550251 8.521444 6.865199 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614459 6.742096 0.000000 19 C 1.380241 2.780110 7.969027 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406294 4.185171 6.825043 4.135123 4.807215 22 C 6.627503 7.217572 1.368473 7.980936 8.490260 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881452 7.711498 1.466544 9.225494 9.080077 25 C 4.523827 4.143246 7.337613 5.119451 4.774765 26 C 9.087277 9.062017 2.503305 10.448240 10.429216 27 C 8.077965 7.488725 2.473292 9.367033 8.854520 28 C 10.277126 10.048684 3.768772 11.628323 11.426178 29 C 9.392876 8.650028 3.749521 10.663349 10.002901 30 C 10.419152 9.869243 4.258906 11.731095 11.237895 31 C 11.761226 11.082793 5.685943 13.057164 12.439391 32 H 2.761581 3.824058 4.306196 3.977803 4.789450 33 H 4.117271 4.454050 3.617653 5.440105 5.704798 34 H 2.947996 4.202090 4.637283 4.235029 5.204271 35 H 4.566881 3.786212 4.039149 5.583889 4.947044 36 H 3.394661 2.931277 5.316835 4.169771 3.784819 37 H 4.568023 4.564954 4.303047 5.521103 5.514578 38 H 3.952271 2.851352 4.887852 4.999285 4.159763 39 H 3.342426 1.079659 6.515747 3.859714 2.143328 40 H 2.146653 3.858921 8.633344 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345651 4.694979 7.053557 4.010633 5.209791 43 H 7.539527 8.249243 2.209788 8.884444 9.510191 44 H 5.392082 4.657559 8.076693 5.859165 5.171174 45 H 9.207928 9.452228 2.733506 10.575145 10.796891 46 H 7.318902 6.535579 2.657480 8.560181 7.886806 47 H 11.204511 11.073745 4.641905 12.566113 12.451271 48 H 9.732007 8.733642 4.614225 10.944470 10.048923 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878550 2.532867 9.734268 0.000000 25 C 2.085930 7.652779 5.207254 8.105075 0.000000 26 C 8.906060 3.021468 11.032091 1.398743 9.206080 27 C 8.104302 3.763965 9.682208 1.398494 7.991822 28 C 9.983128 4.400944 12.126400 2.417225 10.079459 29 C 9.272529 4.943519 10.907263 2.417658 8.979501 30 C 10.153661 5.204282 12.074597 2.792577 9.980180 31 C 11.406129 6.607972 13.338684 4.219633 11.089537 32 H 4.768570 4.223063 4.824135 5.677384 5.909250 33 H 3.240420 3.776889 6.089427 4.641987 3.879259 34 H 2.643291 4.396709 5.189318 5.919717 4.126105 35 H 6.313291 4.840970 5.711881 4.818387 6.491322 36 H 5.974604 5.788526 4.304084 6.340361 6.423947 37 H 6.864768 4.694045 5.912777 5.331824 7.509856 38 H 3.744701 5.587420 5.047725 5.585447 3.223566 39 H 4.672192 7.181956 3.363874 7.314759 4.223457 40 H 4.584975 8.497377 2.156069 9.953538 5.815326 41 H 5.640017 9.352903 2.136454 9.738868 5.285552 42 H 1.077141 6.814439 4.892905 8.220854 3.142381 43 H 7.503667 1.076251 9.764926 2.938961 8.436315 44 H 3.126614 8.501066 5.733563 8.715791 1.076988 45 H 9.008664 2.724181 11.278834 2.156086 9.527930 46 H 7.515135 4.023428 8.777848 2.138730 7.299110 47 H 10.822131 5.060446 13.114496 3.397066 10.976566 48 H 9.635540 5.881499 11.055397 3.397676 9.127080 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489072 8.365824 33 H 5.695712 4.976415 6.799516 6.207535 7.024732 34 H 6.917447 6.425203 8.151032 7.736660 8.517225 35 H 6.166096 4.571003 7.090864 5.751058 6.917370 36 H 7.647256 6.265194 8.686716 7.492956 8.623373 37 H 6.512466 5.468212 7.586729 6.707529 7.675728 38 H 6.887045 5.273142 7.747540 6.349421 7.517167 39 H 8.693803 6.913990 9.572503 7.983077 9.260636 40 H 11.119432 10.200969 12.348082 11.524649 12.538526 41 H 11.113134 9.380802 12.035426 10.449401 11.737677 42 H 9.182982 8.602435 10.339659 9.826283 10.637009 43 H 2.913328 4.307046 4.246302 5.305725 5.284607 44 H 9.819664 8.462072 10.591187 9.340976 10.375105 45 H 1.080782 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341683 3.322686 0.000000 34 H 9.886163 2.565257 1.773228 0.000000 35 H 8.152856 3.051509 4.234162 4.681990 0.000000 36 H 9.892032 2.505137 4.715653 4.516775 1.771068 37 H 8.973465 2.479929 4.891424 4.823017 1.768440 38 H 8.687956 4.021713 2.538027 3.479886 3.448039 39 H 10.405946 4.269850 4.487348 4.652024 3.446318 40 H 13.891108 4.515134 6.118416 4.702040 6.468387 41 H 12.874667 5.757672 6.553066 6.206237 5.492554 42 H 11.935892 4.685967 3.633570 2.541752 6.704947 43 H 6.618128 5.157119 4.593356 5.157133 5.899026 44 H 11.396434 6.843620 4.766001 5.174036 7.100778 45 H 4.570972 6.836604 5.865875 6.895602 6.650196 46 H 4.586522 5.539878 4.524756 5.958626 3.686592 47 H 2.666467 8.938909 7.668182 8.969826 8.116800 48 H 2.667199 8.010822 6.718668 8.293210 5.949893 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789100 0.000000 39 H 3.046403 4.599153 2.390658 0.000000 40 H 4.994824 6.192382 5.970172 4.938495 0.000000 41 H 4.430764 6.196506 4.715914 2.495081 4.285202 42 H 6.209652 6.989643 4.556366 5.338341 4.225034 43 H 6.830797 5.667513 6.562448 8.233637 9.334847 44 H 7.100688 8.264436 3.741259 4.581391 6.583562 45 H 7.981667 6.759147 7.385381 9.195629 11.159108 46 H 5.409197 4.819093 4.404599 5.906487 9.444240 47 H 9.681134 8.514735 8.760348 10.623428 13.249250 48 H 7.714077 7.088384 6.465616 7.962707 11.861734 41 42 43 44 45 41 H 0.000000 42 H 6.128617 0.000000 43 H 10.391721 7.460995 0.000000 44 H 5.482562 4.154861 9.288159 0.000000 45 H 11.553784 9.165617 2.252294 10.219027 0.000000 46 H 8.366568 8.073481 4.772859 7.741901 4.281010 47 H 13.082168 11.133670 4.696177 11.496058 2.449883 48 H 10.389556 10.275514 6.323403 9.378978 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896736 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2960874620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2562633998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000699 -0.000003334 -0.000001939 2 9 0.000000348 -0.000003640 -0.000001273 3 9 0.000000282 -0.000000283 -0.000000875 4 8 -0.000000157 0.000001246 0.000000716 5 7 -0.000000830 -0.000001919 0.000003228 6 7 0.000000313 0.000000260 -0.000001482 7 7 -0.000000865 -0.000000472 0.000004128 8 7 -0.000001263 -0.000002729 0.000005276 9 7 -0.000000241 0.000005398 0.000000847 10 6 0.000000129 -0.000000124 -0.000000255 11 6 0.000000426 -0.000000726 -0.000001973 12 6 -0.000000354 -0.000001797 0.000001313 13 6 -0.000000159 -0.000000472 0.000000059 14 6 0.000000780 0.000000985 -0.000003395 15 6 0.000000404 -0.000001133 -0.000001865 16 6 0.000000204 -0.000002046 -0.000000821 17 6 0.000000032 0.000001338 -0.000000002 18 6 0.000000317 -0.000000630 -0.000001204 19 6 0.000000728 -0.000001980 -0.000000772 20 6 0.000000050 0.000001425 -0.000000336 21 6 -0.000000757 -0.000003020 0.000003649 22 6 0.000000482 -0.000002519 -0.000001662 23 6 -0.000000146 -0.000000387 -0.000000703 24 6 0.000000209 0.000000697 -0.000000750 25 6 -0.000001358 -0.000000384 0.000005318 26 6 0.000000215 0.000000016 -0.000000733 27 6 0.000000102 0.000002632 -0.000000540 28 6 0.000000178 0.000001259 -0.000000405 29 6 -0.000000157 0.000003827 0.000000024 30 6 -0.000000058 0.000003126 0.000000012 31 6 -0.000000591 0.000004443 0.000000614 32 1 0.000000683 -0.000001927 -0.000002625 33 1 -0.000000383 -0.000001690 0.000001782 34 1 -0.000000053 -0.000003373 0.000000639 35 1 0.000000626 0.000002297 -0.000002735 36 1 0.000000850 0.000001362 -0.000003417 37 1 0.000001124 0.000000746 -0.000004673 38 1 -0.000000557 0.000001474 0.000001936 39 1 -0.000000142 0.000002669 0.000000316 40 1 0.000000394 -0.000003339 -0.000001386 41 1 -0.000000089 0.000002705 -0.000000119 42 1 -0.000000501 -0.000004522 0.000002914 43 1 0.000000497 -0.000003494 -0.000001627 44 1 -0.000001557 0.000000366 0.000006331 45 1 0.000000347 -0.000001439 -0.000001234 46 1 0.000000014 0.000003114 -0.000000349 47 1 0.000000059 0.000000703 -0.000000411 48 1 -0.000000274 0.000005292 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000073 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= 1.27D-11 DEPred=-9.85D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.94983817D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005741 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.016266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575592 2.602849 2 9 0 -3.555519 -0.939199 1.736264 3 9 0 -6.925957 -0.954097 -1.501476 4 8 0 -0.782204 0.310136 -1.217512 5 7 0 -2.177666 1.986197 0.806230 6 7 0 1.561674 -1.046286 0.238712 7 7 0 -1.968582 2.726225 -0.303394 8 7 0 -3.789735 3.459422 0.799825 9 7 0 8.652811 0.785385 -1.743773 10 6 0 -1.501966 -0.187019 -0.117409 11 6 0 -0.865044 -1.549571 0.272172 12 6 0 -1.371997 0.812385 1.051563 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773322 -2.476914 -0.936294 15 6 0 0.490031 -1.368818 0.889344 16 6 0 -3.929120 -0.765149 0.447856 17 6 0 -3.408111 -0.224613 -1.795767 18 6 0 2.653997 -0.937601 1.067526 19 6 0 -5.261120 -0.958816 0.142353 20 6 0 -4.735915 -0.409052 -2.155706 21 6 0 -3.272568 2.426767 1.439573 22 6 0 2.394062 -1.187721 2.387599 23 6 0 -5.639508 -0.773211 -1.175259 24 6 0 3.949911 -0.572971 0.485802 25 6 0 -2.960311 3.596859 -0.258804 26 6 0 5.119911 -0.547986 1.251934 27 6 0 4.023269 -0.240658 -0.870654 28 6 0 6.329640 -0.198290 0.684504 29 6 0 5.228536 0.109756 -1.449159 30 6 0 6.390547 0.133367 -0.673019 31 6 0 7.638640 0.493282 -1.263964 32 1 0 -1.521600 -1.989182 1.023953 33 1 0 -0.327891 1.109799 1.131715 34 1 0 -1.694872 0.379526 1.993341 35 1 0 -0.095307 -2.053750 -1.672939 36 1 0 -1.753100 -2.610040 -1.391967 37 1 0 -0.396283 -3.451825 -0.632659 38 1 0 -1.016354 1.248814 -1.307199 39 1 0 -2.679272 0.054709 -2.541714 40 1 0 -5.972491 -1.239946 0.903181 41 1 0 -5.070492 -0.274795 -3.173318 42 1 0 -3.641621 1.975395 2.345275 43 1 0 3.068413 -1.165624 3.226096 44 1 0 -3.080723 4.355177 -1.014026 45 1 0 5.090459 -0.809671 2.300143 46 1 0 3.118781 -0.260796 -1.459947 47 1 0 7.229065 -0.182782 1.282647 48 1 0 5.277271 0.366156 -2.497546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524678 4.239918 6.278903 0.000000 5 N 4.943233 3.364726 6.042938 2.975236 0.000000 6 N 2.557741 5.332898 8.664677 3.074773 4.847752 7 N 5.856302 4.484853 6.289335 2.842638 1.350046 8 N 7.009572 4.503292 5.883114 4.799260 2.183849 9 N 9.330412 12.811252 15.677453 9.461624 11.191233 10 C 3.789586 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546220 2.881775 6.362778 2.397668 1.444689 13 C 4.969322 2.361899 4.123732 2.411029 2.823629 14 C 3.953798 4.153042 6.363436 2.801215 4.992788 15 C 1.744155 4.155517 7.802877 2.979313 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196129 3.606606 3.604718 2.741482 3.629334 18 C 2.534165 6.245422 9.918445 4.311116 5.653480 19 C 6.516562 2.334526 2.339632 4.849759 4.315267 20 C 7.348907 4.101441 2.349761 4.126653 4.588564 21 C 5.786590 3.390843 5.781631 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032799 5.785774 23 C 7.458876 3.584344 1.339436 4.976829 4.850256 24 C 3.972557 7.617694 11.062506 5.106277 6.648250 25 C 6.974705 4.991031 6.162936 4.057810 2.083522 26 C 4.695919 8.697742 12.363216 6.455191 7.737918 27 C 4.961598 8.045000 10.990563 4.849356 6.798708 28 C 6.066681 9.968527 13.455877 7.379329 8.784138 29 C 6.276376 9.402492 12.201074 6.018539 7.966156 30 C 6.750102 10.289766 13.386493 7.195560 8.890188 31 C 8.173334 11.677439 14.638265 8.422964 10.142701 32 H 2.790246 2.397223 6.054442 3.295107 4.035030 33 H 3.243315 3.870588 7.397826 2.522842 2.072603 34 H 3.182729 2.295023 6.430906 3.338766 2.055168 35 H 4.383058 4.983770 6.920724 2.503437 5.177227 36 H 4.821984 3.978223 5.432549 3.082288 5.112507 37 H 3.909380 4.680370 7.044865 3.826661 5.900493 38 H 5.133780 4.527409 6.309831 0.971590 2.521699 39 H 6.389515 4.478477 4.487106 2.327578 3.897561 40 H 6.933892 2.574147 2.602534 5.817144 4.981776 41 H 8.296693 5.180789 2.588292 4.749393 5.414548 42 H 5.646891 2.978786 5.845193 4.862387 2.124133 43 H 2.443595 6.793184 11.058125 6.062242 6.581116 44 H 7.928744 5.984976 6.573570 4.656925 3.121042 45 H 4.426278 8.665315 12.604262 6.936572 7.929332 46 H 4.887391 7.431170 10.068721 3.949990 6.183599 47 H 6.765478 10.820591 14.446831 8.406795 9.665301 48 H 7.096327 9.881664 12.314787 6.193453 8.313577 6 7 8 9 10 6 N 0.000000 7 N 5.195038 0.000000 8 N 7.018107 2.251947 0.000000 9 N 7.587456 10.892912 12.978340 0.000000 10 C 3.201726 2.956232 4.401333 10.330059 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566765 2.419629 3.593833 10.407277 1.543437 13 C 4.633331 3.283985 4.146960 11.748511 1.526392 14 C 2.979856 5.376045 6.881347 10.007327 2.538723 15 C 1.294515 4.923086 6.452620 8.843352 2.525520 16 C 5.501963 4.074037 4.241498 12.865161 2.558288 17 C 5.432588 3.606504 4.522704 12.103249 2.540017 18 C 1.375469 6.055681 7.805584 6.845280 4.386282 19 C 6.824035 4.961757 4.702986 14.149106 3.846348 20 C 6.767490 4.573746 4.959386 13.448210 3.829148 21 C 6.072402 2.197268 1.320270 12.451606 3.520100 22 C 2.308807 6.449269 7.896601 7.754567 4.738724 23 C 7.343766 5.146057 5.023724 14.388287 4.310675 24 C 2.447194 6.821736 8.732750 5.378978 5.498707 25 C 6.500359 1.320424 1.351861 12.040520 4.057647 26 C 3.733091 7.961547 9.779852 4.820116 6.771606 27 C 2.817655 6.710176 8.804778 4.821593 5.576601 28 C 4.863264 8.853769 10.760758 3.501609 7.872563 29 C 4.198954 7.743203 9.879646 3.502704 6.867407 30 C 5.053796 8.759828 10.810645 2.586403 7.918530 31 C 6.446536 9.909967 11.986032 1.159346 9.237320 32 H 3.318469 4.919015 5.906095 10.903081 2.133281 33 H 3.002767 2.713713 4.197052 9.435395 2.149535 34 H 3.964436 3.294982 3.911354 11.009327 2.193959 35 H 2.723045 5.313471 7.082261 9.197569 2.807676 36 H 4.011504 5.450427 6.766846 10.951514 2.749291 37 H 3.221723 6.383482 7.831530 10.053588 3.485251 38 H 3.782004 2.024131 4.125286 9.690104 1.926923 39 H 5.189275 3.556987 4.898069 11.383616 2.705870 40 H 7.565888 5.763473 5.182583 15.000260 4.704876 41 H 7.498184 5.183091 5.600944 13.838230 4.699006 42 H 6.375143 3.221530 2.147717 13.011130 3.913946 43 H 3.347980 7.278400 8.620443 7.726030 5.746744 44 H 7.231666 2.096506 2.143625 12.286242 4.891619 45 H 4.093630 8.313304 9.966642 5.620303 7.049278 46 H 2.434547 6.011753 8.165426 5.639197 4.812395 47 H 5.827071 9.776224 11.615193 3.481898 8.842572 48 H 4.825739 7.930108 10.131710 3.483992 7.206185 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847736 4.481988 17 C 3.535403 3.650810 1.392152 3.571227 4.869757 18 C 3.659336 4.389912 5.858011 4.258085 2.213695 19 C 4.437491 4.369107 2.443040 4.858851 5.813934 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784304 5.161344 6.495273 24 C 4.917639 5.528291 6.988328 5.287370 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146770 6.635934 8.274189 6.575659 4.716039 27 C 5.187958 5.823463 7.003814 5.292677 4.105376 28 C 7.332084 7.776337 9.373392 7.633557 5.959290 29 C 6.545843 7.093260 8.268671 6.555623 5.487095 30 C 7.507947 7.980748 9.375646 7.629148 6.285987 31 C 8.879505 9.308871 10.672526 8.926956 7.694594 32 H 1.090641 2.805694 2.628628 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164082 2.621313 34 H 2.715226 1.085615 2.893404 4.194194 3.008208 35 H 2.151778 4.155427 3.522563 1.086930 2.716071 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727813 38 H 3.216873 2.425018 2.681649 3.752024 3.734434 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155585 5.039705 3.415712 5.652001 6.463821 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942927 2.859629 3.754562 6.230481 5.511266 43 H 4.934082 5.325257 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009794 45 H 6.334677 6.778890 8.536798 6.902039 4.844269 46 H 4.531229 5.256091 6.165919 4.509308 3.695566 47 H 8.270657 8.661525 10.351790 8.615390 6.853901 48 H 7.004954 7.550368 8.521496 6.865146 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742102 0.000000 19 C 1.380240 2.780109 7.969031 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185166 6.825069 4.135129 4.807212 22 C 6.627503 7.217571 1.368473 7.980936 8.490260 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881465 7.711511 1.466544 9.225504 9.080088 25 C 4.523834 4.143239 7.337638 5.119456 4.774759 26 C 9.087280 9.062020 2.503306 10.448241 10.429219 27 C 8.077998 7.488758 2.473293 9.367060 8.854548 28 C 10.277134 10.048693 3.768772 11.628330 11.426186 29 C 9.392911 8.650064 3.749522 10.663378 10.002932 30 C 10.419175 9.869266 4.258906 11.731114 11.237915 31 C 11.761252 11.082820 5.685943 13.057187 12.439414 32 H 2.761575 3.824061 4.306197 3.977798 4.789453 33 H 4.117273 4.454050 3.617681 5.440106 5.704798 34 H 2.947994 4.202084 4.637307 4.235026 5.204267 35 H 4.566879 3.786225 4.039134 5.583887 4.947054 36 H 3.394648 2.931276 5.316828 4.169759 3.784816 37 H 4.568006 4.564955 4.303041 5.521084 5.514575 38 H 3.952274 2.851348 4.887863 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345659 4.694975 7.053580 4.010641 5.209789 43 H 7.539527 8.249241 2.209788 8.884445 9.510191 44 H 5.392087 4.657551 8.076717 5.859169 5.171167 45 H 9.207918 9.452220 2.733507 10.575135 10.796884 46 H 7.318947 6.535626 2.657481 8.560218 7.886844 47 H 11.204513 11.073748 4.641905 12.566114 12.451273 48 H 9.732053 8.733691 4.614226 10.944510 10.048964 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878599 2.532867 9.734278 0.000000 25 C 2.085930 7.652775 5.207254 8.105128 0.000000 26 C 8.906069 3.021464 11.032093 1.398743 9.206088 27 C 8.104416 3.763968 9.682234 1.398495 7.991952 28 C 9.983159 4.400941 12.126408 2.417226 10.079494 29 C 9.272653 4.943521 10.907292 2.417659 8.979647 30 C 10.153745 5.204282 12.074616 2.792577 9.980276 31 C 11.406225 6.607971 13.338707 4.219633 11.089649 32 H 4.768568 4.223065 4.824135 5.677384 5.909248 33 H 3.240418 3.776886 6.089428 4.642037 3.879259 34 H 2.643290 4.396713 5.189314 5.919755 4.126104 35 H 6.313300 4.840963 5.711885 4.818366 6.491334 36 H 5.974599 5.788528 4.304076 6.340347 6.423941 37 H 6.864766 4.694055 5.912765 5.331807 7.509857 38 H 3.744708 5.587412 5.047727 5.585476 3.223572 39 H 4.672184 7.181955 3.363874 7.314773 4.223445 40 H 4.584985 8.497378 2.156068 9.953548 5.815335 41 H 5.640011 9.352903 2.136455 9.738877 5.285542 42 H 1.077141 6.814438 4.892908 8.220899 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436309 44 H 3.126614 8.501061 5.733562 8.715844 1.076988 45 H 9.008626 2.724174 11.278827 2.156086 9.527886 46 H 7.515288 4.023433 8.777884 2.138731 7.299289 47 H 10.822138 5.060442 13.114499 3.397066 10.976573 48 H 9.635703 5.881501 11.055436 3.397677 9.127276 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695722 4.976526 6.799545 6.207647 7.024806 34 H 6.917458 6.425281 8.151057 7.736741 8.517281 35 H 6.166092 4.570955 7.090854 5.751012 6.917342 36 H 7.647258 6.265156 8.686712 7.492916 8.623349 37 H 6.512478 5.468151 7.586729 6.707467 7.675695 38 H 6.887046 5.273225 7.747556 6.349508 7.517220 39 H 8.693805 6.914025 9.572512 7.983115 9.260660 40 H 11.119434 10.200995 12.348089 11.524678 12.538545 41 H 11.113136 9.380827 12.035433 10.449429 11.737696 42 H 9.182989 8.602537 10.339687 9.826395 10.637085 43 H 2.913321 4.307050 4.246297 5.305727 5.284606 44 H 9.819672 8.462207 10.591223 9.341130 10.375207 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341762 3.322685 0.000000 34 H 9.886224 2.565251 1.773227 0.000000 35 H 8.152826 3.051509 4.234173 4.681992 0.000000 36 H 9.892006 2.505140 4.715654 4.516770 1.771068 37 H 8.973428 2.479925 4.891432 4.823014 1.768440 38 H 8.688016 4.021711 2.538033 3.479887 3.448046 39 H 10.405975 4.269856 4.487347 4.652018 3.446338 40 H 13.891130 4.515127 6.118418 4.702039 6.468382 41 H 12.874689 5.757676 6.553066 6.206232 5.492566 42 H 11.935978 4.685964 3.633565 2.541750 6.704954 43 H 6.618126 5.157122 4.593350 5.157137 5.899020 44 H 11.396554 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836610 5.865842 6.895580 6.650209 46 H 4.586521 5.539875 4.524908 5.958730 3.686517 47 H 2.666466 8.938912 7.668189 8.969834 8.116799 48 H 2.667199 8.010818 6.718808 8.293311 5.949833 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929470 4.789102 0.000000 39 H 3.046408 4.599164 2.390650 0.000000 40 H 4.994810 6.192359 5.970176 4.938494 0.000000 41 H 4.430764 6.196506 4.715911 2.495081 4.285203 42 H 6.209647 6.989638 4.556371 5.338334 4.225046 43 H 6.830800 5.667524 6.562439 8.233634 9.334849 44 H 7.100681 8.264438 3.741264 4.581377 6.583571 45 H 7.981685 6.759190 7.385353 9.195621 11.159100 46 H 5.409140 4.818999 4.404724 5.906537 9.444275 47 H 9.681138 8.514751 8.760348 10.623430 13.249252 48 H 7.714023 7.088300 6.465734 7.962758 11.861772 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391720 7.460993 0.000000 44 H 5.482550 4.154861 9.288151 0.000000 45 H 11.553778 9.165580 2.252279 10.218981 0.000000 46 H 8.366602 8.073618 4.772866 7.742086 4.281011 47 H 13.082170 11.133675 4.696169 11.496064 2.449882 48 H 10.389594 10.275661 6.323407 9.379188 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943248072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545007588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1646 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003486 -0.000002344 2 9 0.000000326 -0.000003688 -0.000000844 3 9 0.000000034 -0.000000323 -0.000000999 4 8 -0.000000249 0.000001736 0.000000465 5 7 -0.000000653 -0.000001908 0.000002940 6 7 0.000000411 0.000000119 -0.000001276 7 7 -0.000001077 -0.000000140 0.000004121 8 7 -0.000001041 -0.000002062 0.000005012 9 7 -0.000000585 0.000005490 0.000000927 10 6 -0.000000259 -0.000000742 0.000000276 11 6 0.000000559 -0.000000577 -0.000002033 12 6 -0.000000172 -0.000002083 0.000001377 13 6 0.000000231 -0.000000251 -0.000000684 14 6 0.000000775 0.000001108 -0.000003145 15 6 0.000000523 -0.000001037 -0.000001691 16 6 0.000000464 -0.000001866 -0.000000778 17 6 0.000000058 0.000001345 0.000000157 18 6 0.000000400 -0.000000517 -0.000001295 19 6 -0.000000158 -0.000002085 -0.000001187 20 6 -0.000000025 0.000001356 -0.000000205 21 6 -0.000000622 -0.000003440 0.000003525 22 6 0.000000463 -0.000002528 -0.000001594 23 6 0.000000624 -0.000000229 -0.000000538 24 6 0.000000120 0.000000655 -0.000000943 25 6 -0.000001445 -0.000000833 0.000005258 26 6 0.000000216 0.000000021 -0.000001007 27 6 -0.000000114 0.000002578 -0.000000120 28 6 -0.000000109 0.000001201 -0.000000437 29 6 -0.000000055 0.000003840 0.000000171 30 6 -0.000000168 0.000003192 0.000000120 31 6 0.000000198 0.000004356 0.000000376 32 1 0.000000759 -0.000002000 -0.000002546 33 1 -0.000000360 -0.000001727 0.000001622 34 1 -0.000000103 -0.000003381 0.000000828 35 1 0.000000580 0.000002338 -0.000002744 36 1 0.000000763 0.000001316 -0.000003479 37 1 0.000001153 0.000000741 -0.000004704 38 1 -0.000000440 0.000001491 0.000001902 39 1 -0.000000186 0.000002600 0.000000325 40 1 0.000000489 -0.000003338 -0.000001300 41 1 -0.000000090 0.000002692 0.000000045 42 1 -0.000000777 -0.000004562 0.000003212 43 1 0.000000495 -0.000003422 -0.000001641 44 1 -0.000001618 0.000000355 0.000006441 45 1 0.000000327 -0.000001490 -0.000001158 46 1 -0.000000051 0.000003122 -0.000000373 47 1 0.000000104 0.000000706 -0.000000434 48 1 -0.000000258 0.000005356 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006441 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000079 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= 1.68D-11 DEPred=-3.02D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.01329414D-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= 1.88954765D-03 Quartic linear search produced a step of -0.70818. Iteration 1 RMS(Cart)= 0.00004056 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 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0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 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3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00001 0.00000 0.00001 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 0.00000 0.00001 -3.13165 D105 3.13960 -0.00000 -0.00000 0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13274 0.00000 -0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.695854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575618 2.602854 2 9 0 -3.555521 -0.939172 1.736273 3 9 0 -6.925960 -0.954082 -1.501466 4 8 0 -0.782199 0.310109 -1.217519 5 7 0 -2.177644 1.986197 0.806210 6 7 0 1.561668 -1.046296 0.238719 7 7 0 -1.968552 2.726216 -0.303419 8 7 0 -3.789702 3.459433 0.799790 9 7 0 8.652783 0.785450 -1.743769 10 6 0 -1.501962 -0.187033 -0.117411 11 6 0 -0.865049 -1.549586 0.272182 12 6 0 -1.371984 0.812380 1.051553 13 6 0 -2.968243 -0.396573 -0.486171 14 6 0 -0.773334 -2.476939 -0.936275 15 6 0 0.490027 -1.368835 0.889352 16 6 0 -3.929120 -0.765135 0.447863 17 6 0 -3.408108 -0.224632 -1.795767 18 6 0 2.653992 -0.937613 1.067532 19 6 0 -5.261123 -0.958796 0.142364 20 6 0 -4.735913 -0.409064 -2.155703 21 6 0 -3.272545 2.426778 1.439546 22 6 0 2.394061 -1.187741 2.387604 23 6 0 -5.639509 -0.773203 -1.175250 24 6 0 3.949902 -0.572971 0.485807 25 6 0 -2.960276 3.596856 -0.258839 26 6 0 5.119914 -0.548042 1.251922 27 6 0 4.023244 -0.240588 -0.870633 28 6 0 6.329639 -0.198330 0.684492 29 6 0 5.228506 0.109842 -1.449138 30 6 0 6.390529 0.133398 -0.673014 31 6 0 7.638618 0.493330 -1.263959 32 1 0 -1.521607 -1.989185 1.023968 33 1 0 -0.327875 1.109787 1.131698 34 1 0 -1.694859 0.379534 1.993336 35 1 0 -0.095327 -2.053781 -1.672930 36 1 0 -1.753116 -2.610073 -1.391939 37 1 0 -0.396291 -3.451847 -0.632635 38 1 0 -1.016340 1.248789 -1.307211 39 1 0 -2.679267 0.054675 -2.541718 40 1 0 -5.972495 -1.239910 0.903195 41 1 0 -5.070490 -0.274816 -3.173316 42 1 0 -3.641605 1.975416 2.345250 43 1 0 3.068412 -1.165641 3.226101 44 1 0 -3.080681 4.355170 -1.014065 45 1 0 5.090475 -0.809786 2.300117 46 1 0 3.118746 -0.260685 -1.459912 47 1 0 7.229074 -0.182865 1.282622 48 1 0 5.277228 0.366297 -2.497511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943248 3.364721 6.042939 2.975234 0.000000 6 N 2.557740 5.332895 8.664674 3.074765 4.847734 7 N 5.856316 4.484851 6.289341 2.842637 1.350046 8 N 7.009588 4.503284 5.883112 4.799255 2.183849 9 N 9.330413 12.811233 15.677433 9.461595 11.191173 10 C 3.789593 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384227 3.809180 12 C 3.546233 2.881773 6.362778 2.397667 1.444690 13 C 4.969328 2.361899 4.123732 2.411028 2.823630 14 C 3.953791 4.153047 6.363437 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979314 4.287146 16 C 5.207237 1.352726 3.580032 3.719241 3.281145 17 C 6.196132 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245419 9.918442 4.311111 5.653465 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348910 4.101441 2.349760 4.126652 4.588567 21 C 5.786606 3.390833 5.781627 4.212138 1.339416 22 C 1.711089 5.990287 10.101596 5.032802 5.785774 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617686 11.062499 5.106265 6.648220 25 C 6.974720 4.991026 6.162939 4.057807 2.083522 26 C 4.695921 8.697744 12.363215 6.455192 7.737919 27 C 4.961596 8.044976 10.990545 4.849317 6.798631 28 C 6.066682 9.968524 13.455872 7.379323 8.784125 29 C 6.276374 9.402467 12.201053 6.018499 7.966075 30 C 6.750102 10.289751 13.386480 7.195537 8.890139 31 C 8.173334 11.677422 14.638249 8.422938 10.142645 32 H 2.790242 2.397230 6.054444 3.295109 4.035030 33 H 3.243332 3.870587 7.397826 2.522839 2.072603 34 H 3.182742 2.295022 6.430909 3.338766 2.055169 35 H 4.383059 4.983770 6.920714 2.503431 5.177219 36 H 4.821975 3.978227 5.432552 3.082298 5.112513 37 H 3.909365 4.680384 7.044876 3.826660 5.900493 38 H 5.133789 4.527406 6.309832 0.971590 2.521695 39 H 6.389518 4.478477 4.487106 2.327577 3.897566 40 H 6.933896 2.574146 2.602535 5.817143 4.981774 41 H 8.296695 5.180788 2.588291 4.749391 5.414551 42 H 5.646908 2.978773 5.845184 4.862383 2.124133 43 H 2.443596 6.793185 11.058125 6.062244 6.581114 44 H 7.928758 5.984972 6.573575 4.656923 3.121043 45 H 4.426281 8.665328 12.604268 6.936587 7.929366 46 H 4.887386 7.431136 10.068696 3.949928 6.183489 47 H 6.765481 10.820595 14.446830 8.406796 9.665306 48 H 7.096325 9.881630 12.314759 6.193399 8.313469 6 7 8 9 10 6 N 0.000000 7 N 5.195019 0.000000 8 N 7.018088 2.251947 0.000000 9 N 7.587454 10.892839 12.978264 0.000000 10 C 3.201718 2.956235 4.401332 10.330035 0.000000 11 C 2.478583 4.453259 5.824280 10.005277 1.553703 12 C 3.566748 2.419630 3.593833 10.407233 1.543436 13 C 4.633325 3.283990 4.146959 11.748488 1.526391 14 C 2.979864 5.376047 6.881345 10.007344 2.538722 15 C 1.294515 4.923084 6.452617 8.843351 2.525519 16 C 5.501959 4.074038 4.241493 12.865141 2.558287 17 C 5.432581 3.606512 4.522705 12.103225 2.540017 18 C 1.375468 6.055663 7.805568 6.845280 4.386276 19 C 6.824032 4.961759 4.702981 14.149087 3.846347 20 C 6.767485 4.573754 4.959387 13.448188 3.829148 21 C 6.072385 2.197268 1.320271 12.451543 3.520097 22 C 2.308807 6.449267 7.896601 7.754568 4.738725 23 C 7.343762 5.146062 5.023721 14.388267 4.310675 24 C 2.447193 6.821702 8.732717 5.378978 5.498695 25 C 6.500339 1.320424 1.351861 12.040439 4.057647 26 C 3.733089 7.961545 9.779854 4.820117 6.771606 27 C 2.817655 6.710087 8.804691 4.821593 5.576568 28 C 4.863261 8.853751 10.760743 3.501610 7.872557 29 C 4.198954 7.743108 9.879550 3.502703 6.867374 30 C 5.053794 8.759768 10.810586 2.586403 7.918510 31 C 6.446535 9.909901 11.985964 1.159346 9.237298 32 H 3.318470 4.919017 5.906095 10.903081 2.133281 33 H 3.002745 2.713711 4.197053 9.435344 2.149533 34 H 3.964422 3.294983 3.911355 11.009288 2.193960 35 H 2.723061 5.313464 7.082251 9.197591 2.807670 36 H 4.011513 5.450438 6.766850 10.951534 2.749296 37 H 3.221728 6.383483 7.831530 10.053608 3.485251 38 H 3.781990 2.024129 4.125280 9.690058 1.926924 39 H 5.189267 3.556997 4.898072 11.383590 2.705870 40 H 7.565886 5.763474 5.182576 15.000242 4.704875 41 H 7.498179 5.183100 5.600946 13.838208 4.699006 42 H 6.375129 3.221530 2.147717 13.011075 3.913943 43 H 3.347980 7.278398 8.620443 7.726031 5.746744 44 H 7.231646 2.096506 2.143625 12.286152 4.891620 45 H 4.093626 8.313337 9.966683 5.620305 7.049290 46 H 2.434548 6.011626 8.165304 5.639197 4.812347 47 H 5.827068 9.776226 11.615201 3.481900 8.842573 48 H 4.825739 7.929980 10.131580 3.483991 7.206141 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481989 17 C 3.535402 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389899 5.858007 4.258091 2.213695 19 C 4.437494 4.369107 2.443041 4.858854 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431078 5.994750 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917638 5.528267 6.988318 5.287379 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154756 26 C 6.146768 6.635935 8.274188 6.575654 4.716038 27 C 5.187957 5.823402 7.003786 5.292706 4.105375 28 C 7.332082 7.776327 9.373386 7.633556 5.959289 29 C 6.545842 7.093199 8.268642 6.555650 5.487094 30 C 7.507945 7.980711 9.375628 7.629162 6.285986 31 C 8.879503 9.308831 10.672506 8.926971 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621308 34 H 2.715227 1.085616 2.893406 4.194195 3.008206 35 H 2.151777 4.155423 3.522554 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088726 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752026 3.734432 39 H 3.712556 3.898038 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942925 2.859630 3.754555 6.230477 5.511264 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782298 7.211630 7.009791 45 H 6.334673 6.778917 8.536808 6.902021 4.844266 46 H 4.531229 5.256004 6.165880 4.509354 3.695565 47 H 8.270655 8.661529 10.351790 8.615382 6.853899 48 H 7.004953 7.550288 8.521458 6.865184 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614462 6.742097 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406294 4.185165 6.825054 4.135122 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881457 7.711500 1.466544 9.225497 9.080079 25 C 4.523832 4.143245 7.337621 5.119455 4.774765 26 C 9.087280 9.062018 2.503305 10.448242 10.429217 27 C 8.077974 7.488732 2.473292 9.367040 8.854525 28 C 10.277130 10.048686 3.768772 11.628326 11.426179 29 C 9.392886 8.650036 3.749521 10.663356 10.002907 30 C 10.419160 9.869248 4.258906 11.731101 11.237899 31 C 11.761234 11.082799 5.685943 13.057171 12.439395 32 H 2.761579 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454050 3.617664 5.440106 5.704798 34 H 2.947995 4.202088 4.637294 4.235028 5.204269 35 H 4.566874 3.786211 4.039148 5.583881 4.947040 36 H 3.394652 2.931280 5.316834 4.169762 3.784820 37 H 4.568017 4.564957 4.303041 5.521098 5.514580 38 H 3.952273 2.851352 4.887852 4.999287 4.159764 39 H 3.342426 1.079659 6.515747 3.859714 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345648 4.694971 7.053569 4.010629 5.209782 43 H 7.539528 8.249241 2.209788 8.884446 9.510190 44 H 5.392087 4.657559 8.076699 5.859171 5.171175 45 H 9.207928 9.452226 2.733506 10.575145 10.796889 46 H 7.318913 6.535589 2.657480 8.560190 7.886813 47 H 11.204515 11.073746 4.641905 12.566115 12.451271 48 H 9.732020 8.733653 4.614225 10.944480 10.048931 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878570 2.532867 9.734270 0.000000 25 C 2.085930 7.652774 5.207257 8.105093 0.000000 26 C 8.906073 3.021467 11.032092 1.398743 9.206088 27 C 8.104339 3.763966 9.682214 1.398495 7.991860 28 C 9.983148 4.400943 12.126402 2.417226 10.079476 29 C 9.272570 4.943519 10.907269 2.417658 8.979545 30 C 10.153695 5.204282 12.074601 2.792577 9.980213 31 C 11.406167 6.607972 13.338689 4.219633 11.089576 32 H 4.768567 4.223064 4.824137 5.677384 5.909249 33 H 3.240420 3.776886 6.089427 4.642007 3.879258 34 H 2.643291 4.396711 5.189316 5.919734 4.126104 35 H 6.313290 4.840972 5.711875 4.818384 6.491324 36 H 5.974600 5.788527 4.304079 6.340357 6.423950 37 H 6.864766 4.694047 5.912775 5.331813 7.509858 38 H 3.744702 5.587412 5.047728 5.585454 3.223568 39 H 4.672185 7.181954 3.363874 7.314761 4.223453 40 H 4.584976 8.497379 2.156068 9.953542 5.815333 41 H 5.640010 9.352902 2.136454 9.738869 5.285549 42 H 1.077141 6.814441 4.892898 8.220875 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501059 5.733567 8.715807 1.076988 45 H 9.008665 2.724180 11.278833 2.156086 9.527925 46 H 7.515179 4.023429 8.777855 2.138731 7.299158 47 H 10.822147 5.060445 13.114498 3.397066 10.976577 48 H 9.635591 5.881499 11.055405 3.397676 9.127138 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695723 4.976452 6.799534 6.207573 7.024762 34 H 6.917458 6.425229 8.151048 7.736688 8.517248 35 H 6.166096 4.570992 7.090862 5.751046 6.917363 36 H 7.647255 6.265185 8.686714 7.492946 8.623366 37 H 6.512461 5.468190 7.586720 6.707506 7.675711 38 H 6.887045 5.273163 7.747545 6.349444 7.517182 39 H 8.693802 6.913997 9.572504 7.983085 9.260640 40 H 11.119435 10.200976 12.348086 11.524657 12.538532 41 H 11.113133 9.380806 12.035426 10.449405 11.737680 42 H 9.182996 8.602469 10.339681 9.826322 10.637042 43 H 2.913326 4.307047 4.246301 5.305725 5.284606 44 H 9.819671 8.462110 10.591203 9.341021 10.375138 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341714 3.322684 0.000000 34 H 9.886188 2.565253 1.773228 0.000000 35 H 8.152848 3.051509 4.234167 4.681990 0.000000 36 H 9.892024 2.505136 4.715656 4.516773 1.771068 37 H 8.973447 2.479929 4.891426 4.823016 1.768440 38 H 8.687974 4.021712 2.538028 3.479886 3.448040 39 H 10.405952 4.269854 4.487347 4.652022 3.446320 40 H 13.891115 4.515131 6.118417 4.702039 6.468378 41 H 12.874670 5.757676 6.553066 6.206235 5.492552 42 H 11.935929 4.685962 3.633570 2.541751 6.704944 43 H 6.618127 5.157120 4.593350 5.157134 5.899029 44 H 11.396474 6.843620 4.766000 5.174036 7.100781 45 H 4.570972 6.836605 5.865874 6.895605 6.650200 46 H 4.586521 5.539878 4.524802 5.958658 3.686575 47 H 2.666466 8.938909 7.668194 8.969838 8.116800 48 H 2.667199 8.010821 6.718713 8.293243 5.949878 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046412 4.599160 2.390656 0.000000 40 H 4.994813 6.192374 5.970175 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285203 42 H 6.209644 6.989638 4.556366 5.338332 4.225031 43 H 6.830799 5.667517 6.562438 8.233633 9.334850 44 H 7.100692 8.264439 3.741261 4.581387 6.583570 45 H 7.981669 6.759151 7.385374 9.195626 11.159109 46 H 5.409185 4.819065 4.404630 5.906497 9.444248 47 H 9.681133 8.514730 8.760349 10.623427 13.249254 48 H 7.714065 7.088356 6.465648 7.962717 11.861744 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460996 0.000000 44 H 5.482561 4.154861 9.288149 0.000000 45 H 11.553782 9.165621 2.252292 10.219020 0.000000 46 H 8.366573 8.073521 4.772861 7.741950 4.281010 47 H 13.082168 11.133688 4.696175 11.496067 2.449883 48 H 10.389562 10.275562 6.323404 9.379038 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896740 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2955530913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2557290304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2498 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000539 -0.000003363 -0.000002073 2 9 0.000000390 -0.000003690 -0.000000895 3 9 0.000000370 -0.000000280 -0.000000838 4 8 -0.000000207 0.000001351 0.000000669 5 7 -0.000000647 -0.000001813 0.000002965 6 7 0.000000257 0.000000183 -0.000001345 7 7 -0.000000939 -0.000000124 0.000003784 8 7 -0.000001161 -0.000002562 0.000005258 9 7 -0.000000280 0.000005434 0.000000837 10 6 0.000000232 -0.000000329 -0.000000141 11 6 0.000000559 -0.000000702 -0.000001972 12 6 -0.000000198 -0.000002041 0.000001343 13 6 0.000000226 -0.000000267 -0.000000337 14 6 0.000000804 0.000001060 -0.000003321 15 6 0.000000560 -0.000000996 -0.000001878 16 6 0.000000090 -0.000002064 -0.000000662 17 6 -0.000000203 0.000001364 -0.000000211 18 6 0.000000262 -0.000000528 -0.000001488 19 6 0.000000236 -0.000002029 -0.000001039 20 6 -0.000000000 0.000001363 -0.000000115 21 6 -0.000001157 -0.000002973 0.000003807 22 6 0.000000506 -0.000002595 -0.000001542 23 6 0.000000145 -0.000000285 -0.000000883 24 6 0.000000271 0.000000695 -0.000000826 25 6 -0.000001191 -0.000000797 0.000005380 26 6 0.000000157 0.000000082 -0.000000811 27 6 0.000000047 0.000002525 -0.000000386 28 6 0.000000084 0.000001270 -0.000000496 29 6 -0.000000048 0.000003813 0.000000124 30 6 0.000000020 0.000003188 -0.000000047 31 6 -0.000000605 0.000004344 0.000000674 32 1 0.000000678 -0.000002000 -0.000002568 33 1 -0.000000372 -0.000001695 0.000001728 34 1 -0.000000108 -0.000003423 0.000000788 35 1 0.000000605 0.000002299 -0.000002715 36 1 0.000000805 0.000001356 -0.000003452 37 1 0.000001111 0.000000761 -0.000004680 38 1 -0.000000558 0.000001503 0.000001961 39 1 -0.000000161 0.000002640 0.000000363 40 1 0.000000428 -0.000003346 -0.000001341 41 1 -0.000000040 0.000002693 0.000000025 42 1 -0.000000595 -0.000004576 0.000003065 43 1 0.000000541 -0.000003481 -0.000001580 44 1 -0.000001571 0.000000350 0.000006374 45 1 0.000000333 -0.000001420 -0.000001208 46 1 -0.000000008 0.000003097 -0.000000346 47 1 0.000000066 0.000000731 -0.000000407 48 1 -0.000000273 0.000005275 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001937 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 0.000000072 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= -1.18D-11 DEPred=-1.70D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.14858248D-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: 0.29591 0.70409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002719 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 3.29597 0.00000 0.00000 -0.00000 0.00000 3.29597 R2 3.23349 0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 0.00000 -0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 -0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 -0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 -0.00000 0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 -0.00000 0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 -0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 -0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 0.00000 -0.00000 1.86562 A3 2.09276 0.00000 -0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 -0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 0.00000 -0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 -0.00000 0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 -0.00000 0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 0.00000 -0.00000 1.93014 A32 1.92218 0.00000 -0.00000 0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 0.00000 1.90214 A34 1.89830 0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 -0.00000 2.09553 A45 1.99981 -0.00000 -0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 0.00000 -0.00000 2.12503 A51 2.06741 0.00000 -0.00000 0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A54 1.92661 -0.00000 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2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10229 0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A78 2.09083 0.00000 -0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 -0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00553 0.00000 -0.00000 0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 -0.00000 0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 -0.00000 0.00000 3.13655 D5 -2.88132 0.00000 -0.00000 0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.268986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575609 2.602849 2 9 0 -3.555522 -0.939188 1.736268 3 9 0 -6.925958 -0.954085 -1.501474 4 8 0 -0.782202 0.310123 -1.217513 5 7 0 -2.177655 1.986195 0.806223 6 7 0 1.561671 -1.046292 0.238714 7 7 0 -1.968566 2.726219 -0.303403 8 7 0 -3.789716 3.459428 0.799812 9 7 0 8.652797 0.785420 -1.743772 10 6 0 -1.501964 -0.187026 -0.117409 11 6 0 -0.865046 -1.549580 0.272176 12 6 0 -1.371990 0.812380 1.051560 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773329 -2.476926 -0.936287 15 6 0 0.490029 -1.368828 0.889346 16 6 0 -3.929121 -0.765142 0.447859 17 6 0 -3.408109 -0.224620 -1.795766 18 6 0 2.653994 -0.937608 1.067528 19 6 0 -5.261122 -0.958805 0.142357 20 6 0 -4.735913 -0.409054 -2.155705 21 6 0 -3.272556 2.426771 1.439563 22 6 0 2.394062 -1.187734 2.387600 23 6 0 -5.639508 -0.773204 -1.175256 24 6 0 3.949906 -0.572972 0.485804 25 6 0 -2.960292 3.596858 -0.258817 26 6 0 5.119909 -0.547999 1.251931 27 6 0 4.023259 -0.240639 -0.870648 28 6 0 6.329637 -0.198295 0.684501 29 6 0 5.228523 0.109783 -1.449153 30 6 0 6.390538 0.133383 -0.673017 31 6 0 7.638629 0.493306 -1.263962 32 1 0 -1.521603 -1.989186 1.023959 33 1 0 -0.327883 1.109789 1.131710 34 1 0 -1.694866 0.379526 1.993341 35 1 0 -0.095319 -2.053763 -1.672937 36 1 0 -1.753109 -2.610056 -1.391955 37 1 0 -0.396286 -3.451835 -0.632652 38 1 0 -1.016347 1.248803 -1.307202 39 1 0 -2.679268 0.054695 -2.541714 40 1 0 -5.972495 -1.239928 0.903185 41 1 0 -5.070490 -0.274800 -3.173317 42 1 0 -3.641613 1.975404 2.345266 43 1 0 3.068413 -1.165638 3.226097 44 1 0 -3.080699 4.355174 -1.014040 45 1 0 5.090462 -0.809700 2.300136 46 1 0 3.118768 -0.260767 -1.459937 47 1 0 7.229064 -0.182796 1.282640 48 1 0 5.277254 0.366199 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673653 0.000000 4 O 4.524682 4.239919 6.278901 0.000000 5 N 4.943241 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664676 3.074768 4.847742 7 N 5.856308 4.484852 6.289337 2.842636 1.350046 8 N 7.009581 4.503289 5.883114 4.799257 2.183849 9 N 9.330413 12.811245 15.677442 9.461609 11.191202 10 C 3.789588 2.866874 5.650109 1.405506 2.456124 11 C 2.830834 3.123268 6.343115 2.384226 3.809180 12 C 3.546226 2.881775 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363437 2.801216 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287147 16 C 5.207235 1.352726 3.580032 3.719242 3.281146 17 C 6.196130 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311112 5.653471 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588565 21 C 5.786599 3.390838 5.781629 4.212139 1.339416 22 C 1.711089 5.990289 10.101597 5.032799 5.785773 23 C 7.458879 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617692 11.062502 5.106270 6.648234 25 C 6.974713 4.991029 6.162936 4.057807 2.083522 26 C 4.695920 8.697743 12.363215 6.455187 7.737909 27 C 4.961597 8.044993 10.990555 4.849341 6.798678 28 C 6.066682 9.968526 13.455873 7.379322 8.784123 29 C 6.276375 9.402484 12.201065 6.018522 7.966123 30 C 6.750103 10.289761 13.386486 7.195548 8.890163 31 C 8.173335 11.677433 14.638257 8.422951 10.142673 32 H 2.790243 2.397230 6.054445 3.295108 4.035031 33 H 3.243323 3.870588 7.397826 2.522840 2.072604 34 H 3.182736 2.295024 6.430908 3.338766 2.055169 35 H 4.383058 4.983770 6.920717 2.503433 5.177221 36 H 4.821979 3.978225 5.432551 3.082294 5.112510 37 H 3.909372 4.680380 7.044872 3.826660 5.900493 38 H 5.133784 4.527408 6.309831 0.971590 2.521696 39 H 6.389515 4.478478 4.487105 2.327577 3.897563 40 H 6.933896 2.574146 2.602535 5.817144 4.981775 41 H 8.296694 5.180788 2.588291 4.749391 5.414548 42 H 5.646901 2.978781 5.845189 4.862385 2.124133 43 H 2.443596 6.793187 11.058126 6.062242 6.581115 44 H 7.928751 5.984974 6.573571 4.656922 3.121043 45 H 4.426280 8.665319 12.604263 6.936572 7.929333 46 H 4.887389 7.431160 10.068711 3.949968 6.183560 47 H 6.765479 10.820592 14.446828 8.406790 9.665291 48 H 7.096326 9.881653 12.314775 6.193432 8.313535 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018097 2.251947 0.000000 9 N 7.587455 10.892874 12.978299 0.000000 10 C 3.201722 2.956233 4.401333 10.330047 0.000000 11 C 2.478583 4.453258 5.824281 10.005279 1.553703 12 C 3.566756 2.419630 3.593833 10.407255 1.543436 13 C 4.633328 3.283987 4.146960 11.748500 1.526391 14 C 2.979860 5.376045 6.881346 10.007336 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525519 16 C 5.501962 4.074037 4.241497 12.865152 2.558288 17 C 5.432584 3.606506 4.522705 12.103236 2.540017 18 C 1.375468 6.055670 7.805575 6.845280 4.386278 19 C 6.824035 4.961757 4.702985 14.149097 3.846348 20 C 6.767487 4.573748 4.959387 13.448197 3.829148 21 C 6.072393 2.197268 1.320271 12.451574 3.520099 22 C 2.308807 6.449267 7.896600 7.754568 4.738724 23 C 7.343764 5.146058 5.023723 14.388276 4.310675 24 C 2.447193 6.821717 8.732732 5.378978 5.498701 25 C 6.500348 1.320424 1.351861 12.040477 4.057646 26 C 3.733090 7.961536 9.779842 4.820117 6.771603 27 C 2.817654 6.710140 8.804743 4.821593 5.576588 28 C 4.863263 8.853751 10.760740 3.501610 7.872557 29 C 4.198954 7.743163 9.879605 3.502703 6.867394 30 C 5.053795 8.759797 10.810614 2.586403 7.918520 31 C 6.446535 9.909933 11.985997 1.159346 9.237309 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002755 2.713712 4.197052 9.435370 2.149534 34 H 3.964430 3.294983 3.911355 11.009309 2.193959 35 H 2.723054 5.313465 7.082254 9.197581 2.807672 36 H 4.011509 5.450432 6.766849 10.951525 2.749293 37 H 3.221725 6.383481 7.831531 10.053597 3.485251 38 H 3.781996 2.024128 4.125282 9.690080 1.926924 39 H 5.189270 3.556990 4.898071 11.383600 2.705870 40 H 7.565889 5.763473 5.182581 15.000252 4.704876 41 H 7.498181 5.183093 5.600946 13.838217 4.699006 42 H 6.375137 3.221530 2.147717 13.011103 3.913945 43 H 3.347980 7.278398 8.620442 7.726032 5.746743 44 H 7.231654 2.096506 2.143625 12.286194 4.891619 45 H 4.093629 8.313303 9.966644 5.620304 7.049279 46 H 2.434546 6.011708 8.165382 5.639197 4.812378 47 H 5.827070 9.776211 11.615181 3.481900 8.842568 48 H 4.825738 7.930058 10.131659 3.483991 7.206168 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064629 1.389799 3.847738 4.481990 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389905 5.858009 4.258088 2.213695 19 C 4.437494 4.369107 2.443041 4.858853 5.813936 20 C 4.709460 4.805666 2.431492 4.633050 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372742 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495274 24 C 4.917639 5.528279 6.988323 5.287375 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635928 8.274186 6.575661 4.716039 27 C 5.187957 5.823440 7.003803 5.292688 4.105375 28 C 7.332084 7.776327 9.373387 7.633560 5.959290 29 C 6.545842 7.093236 8.268659 6.555633 5.487094 30 C 7.507947 7.980730 9.375637 7.629156 6.285987 31 C 8.879505 9.308852 10.672516 8.926964 7.694593 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164080 2.621310 34 H 2.715227 1.085616 2.893405 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425017 2.681649 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155588 5.039705 3.415712 5.652004 6.463824 41 H 5.584106 5.719305 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230480 5.511266 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778892 8.536798 6.902037 4.844268 46 H 4.531228 5.256061 6.165905 4.509322 3.695565 47 H 8.270657 8.661519 10.351787 8.615391 6.853900 48 H 7.004953 7.550338 8.521481 6.865159 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742099 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406298 4.185165 6.825061 4.135126 4.807210 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711504 1.466544 9.225501 9.080083 25 C 4.523832 4.143241 7.337627 5.119455 4.774761 26 C 9.087279 9.062016 2.503305 10.448241 10.429215 27 C 8.077989 7.488747 2.473293 9.367053 8.854537 28 C 10.277131 10.048687 3.768772 11.628327 11.426180 29 C 9.392901 8.650051 3.749521 10.663370 10.002920 30 C 10.419169 9.869256 4.258906 11.731109 11.237906 31 C 11.761244 11.082809 5.685943 13.057180 12.439403 32 H 2.761579 3.824062 4.306196 3.977803 4.789455 33 H 4.117273 4.454049 3.617671 5.440106 5.704797 34 H 2.947995 4.202086 4.637301 4.235027 5.204268 35 H 4.566876 3.786215 4.039142 5.583883 4.947045 36 H 3.394651 2.931279 5.316831 4.169761 3.784818 37 H 4.568013 4.564957 4.303041 5.521093 5.514578 38 H 3.952273 2.851350 4.887856 4.999287 4.159762 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345655 4.694973 7.053575 4.010636 5.209786 43 H 7.539528 8.249240 2.209788 8.884447 9.510190 44 H 5.392087 4.657554 8.076705 5.859170 5.171170 45 H 9.207920 9.452219 2.733507 10.575138 10.796883 46 H 7.318936 6.535611 2.657481 8.560208 7.886831 47 H 11.204512 11.073743 4.641905 12.566113 12.451269 48 H 9.732041 8.733674 4.614226 10.944498 10.048949 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762309 8.797956 0.000000 24 C 7.878584 2.532867 9.734274 0.000000 25 C 2.085930 7.652773 5.207254 8.105108 0.000000 26 C 8.906062 3.021465 11.032091 1.398743 9.206077 27 C 8.104385 3.763968 9.682225 1.398494 7.991914 28 C 9.983146 4.400942 12.126403 2.417226 10.079474 29 C 9.272619 4.943521 10.907282 2.417659 8.979603 30 C 10.153719 5.204282 12.074608 2.792577 9.980243 31 C 11.406195 6.607972 13.338698 4.219633 11.089611 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776884 6.089427 4.642021 3.879259 34 H 2.643291 4.396712 5.189316 5.919745 4.126104 35 H 6.313294 4.840969 5.711879 4.818376 6.491326 36 H 5.974600 5.788528 4.304078 6.340353 6.423945 37 H 6.864766 4.694051 5.912771 5.331809 7.509857 38 H 3.744704 5.587410 5.047727 5.585463 3.223569 39 H 4.672184 7.181953 3.363874 7.314765 4.223447 40 H 4.584981 8.497381 2.156068 9.953546 5.815334 41 H 5.640010 9.352902 2.136454 9.738871 5.285544 42 H 1.077141 6.814441 4.892903 8.220887 3.142381 43 H 7.503665 1.076251 9.764928 2.938961 8.436307 44 H 3.126614 8.501058 5.733564 8.715822 1.076988 45 H 9.008629 2.724176 11.278827 2.156086 9.527887 46 H 7.515250 4.023432 8.777872 2.138731 7.299242 47 H 10.822129 5.060443 13.114496 3.397066 10.976559 48 H 9.635660 5.881501 11.055422 3.397676 9.127222 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976497 6.799533 6.207617 7.024784 34 H 6.917453 6.425262 8.151048 7.736721 8.517266 35 H 6.166099 4.570970 7.090862 5.751027 6.917354 36 H 7.647260 6.265167 8.686716 7.492929 8.623359 37 H 6.512475 5.468163 7.586729 6.707480 7.675702 38 H 6.887038 5.273200 7.747544 6.349482 7.517200 39 H 8.693800 6.914011 9.572504 7.983100 9.260648 40 H 11.119435 10.200988 12.348088 11.524670 12.538540 41 H 11.113131 9.380816 12.035427 10.449417 11.737686 42 H 9.182985 8.602512 10.339678 9.826366 10.637064 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819659 8.462167 10.591201 9.341083 10.375170 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341739 3.322684 0.000000 34 H 9.886208 2.565252 1.773228 0.000000 35 H 8.152838 3.051509 4.234169 4.681991 0.000000 36 H 9.892016 2.505138 4.715655 4.516771 1.771068 37 H 8.973436 2.479927 4.891428 4.823016 1.768440 38 H 8.687995 4.021712 2.538030 3.479887 3.448042 39 H 10.405961 4.269856 4.487347 4.652020 3.446326 40 H 13.891124 4.515132 6.118418 4.702040 6.468379 41 H 12.874677 5.757677 6.553065 6.206233 5.492556 42 H 11.935954 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593349 5.157136 5.899025 44 H 11.396511 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865843 6.895583 6.650212 46 H 4.586521 5.539875 4.524871 5.958706 3.686537 47 H 2.666466 8.938911 7.668181 8.969829 8.116806 48 H 2.667199 8.010819 6.718772 8.293287 5.949850 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390653 0.000000 40 H 4.994811 6.192369 5.970175 4.938494 0.000000 41 H 4.430767 6.196508 4.715912 2.495081 4.285202 42 H 6.209647 6.989640 4.556368 5.338333 4.225040 43 H 6.830799 5.667520 6.562437 8.233632 9.334852 44 H 7.100686 8.264437 3.741261 4.581381 6.583570 45 H 7.981684 6.759181 7.385352 9.195618 11.159103 46 H 5.409156 4.819017 4.404691 5.906520 9.444266 47 H 9.681140 8.514748 8.760340 10.623424 13.249252 48 H 7.714039 7.088317 6.465701 7.962740 11.861762 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391719 7.460996 0.000000 44 H 5.482554 4.154861 9.288149 0.000000 45 H 11.553776 9.165586 2.252283 10.218980 0.000000 46 H 8.366589 8.073585 4.772865 7.742036 4.281010 47 H 13.082165 11.133670 4.696171 11.496048 2.449883 48 H 10.389579 10.275624 6.323407 9.379128 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949478257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551237711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 485 432. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000682 -0.000003361 -0.000002128 2 9 0.000000354 -0.000003631 -0.000001174 3 9 0.000000113 -0.000000309 -0.000000952 4 8 -0.000000196 0.000001480 0.000000569 5 7 -0.000000875 -0.000001919 0.000003138 6 7 0.000000429 0.000000184 -0.000001492 7 7 -0.000000926 -0.000000395 0.000004205 8 7 -0.000001282 -0.000002486 0.000005112 9 7 -0.000000437 0.000005422 0.000000899 10 6 -0.000000091 -0.000000386 -0.000000009 11 6 0.000000473 -0.000000686 -0.000002056 12 6 -0.000000363 -0.000001894 0.000001328 13 6 -0.000000047 -0.000000415 -0.000000225 14 6 0.000000757 0.000001046 -0.000003291 15 6 0.000000391 -0.000001114 -0.000001665 16 6 0.000000388 -0.000001964 -0.000000799 17 6 0.000000130 0.000001334 0.000000136 18 6 0.000000358 -0.000000549 -0.000001123 19 6 0.000000392 -0.000002023 -0.000000914 20 6 0.000000015 0.000001406 -0.000000352 21 6 -0.000000483 -0.000003221 0.000003613 22 6 0.000000444 -0.000002557 -0.000001646 23 6 0.000000186 -0.000000324 -0.000000555 24 6 0.000000139 0.000000671 -0.000000840 25 6 -0.000001369 -0.000000493 0.000005311 26 6 0.000000260 0.000000011 -0.000000827 27 6 0.000000019 0.000002625 -0.000000390 28 6 0.000000061 0.000001227 -0.000000418 29 6 -0.000000123 0.000003855 0.000000066 30 6 -0.000000175 0.000003140 0.000000103 31 6 -0.000000128 0.000004442 0.000000458 32 1 0.000000711 -0.000001966 -0.000002589 33 1 -0.000000369 -0.000001709 0.000001702 34 1 -0.000000068 -0.000003354 0.000000717 35 1 0.000000605 0.000002315 -0.000002734 36 1 0.000000805 0.000001339 -0.000003452 37 1 0.000001139 0.000000736 -0.000004679 38 1 -0.000000498 0.000001459 0.000001929 39 1 -0.000000169 0.000002634 0.000000296 40 1 0.000000435 -0.000003333 -0.000001356 41 1 -0.000000095 0.000002700 -0.000000076 42 1 -0.000000606 -0.000004505 0.000003008 43 1 0.000000482 -0.000003473 -0.000001656 44 1 -0.000001599 0.000000368 0.000006362 45 1 0.000000341 -0.000001487 -0.000001204 46 1 -0.000000018 0.000003137 -0.000000364 47 1 0.000000080 0.000000684 -0.000000422 48 1 -0.000000269 0.000005337 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000044 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= 4.37D-11 DEPred=-4.27D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.83109930D-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: 0.81173 0.18827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 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 3.29597 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 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0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.745129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575607 2.602850 2 9 0 -3.555520 -0.939186 1.736269 3 9 0 -6.925958 -0.954089 -1.501471 4 8 0 -0.782202 0.310124 -1.217515 5 7 0 -2.177656 1.986197 0.806221 6 7 0 1.561672 -1.046291 0.238715 7 7 0 -1.968567 2.726221 -0.303405 8 7 0 -3.789719 3.459427 0.799808 9 7 0 8.652798 0.785417 -1.743771 10 6 0 -1.501964 -0.187025 -0.117410 11 6 0 -0.865046 -1.549578 0.272176 12 6 0 -1.371991 0.812382 1.051559 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773329 -2.476925 -0.936286 15 6 0 0.490029 -1.368826 0.889347 16 6 0 -3.929120 -0.765142 0.447859 17 6 0 -3.408109 -0.224622 -1.795766 18 6 0 2.653995 -0.937607 1.067528 19 6 0 -5.261121 -0.958806 0.142359 20 6 0 -4.735914 -0.409057 -2.155704 21 6 0 -3.272558 2.426772 1.439560 22 6 0 2.394062 -1.187733 2.387601 23 6 0 -5.639509 -0.773207 -1.175254 24 6 0 3.949907 -0.572971 0.485805 25 6 0 -2.960294 3.596858 -0.258820 26 6 0 5.119912 -0.548009 1.251929 27 6 0 4.023258 -0.240629 -0.870645 28 6 0 6.329639 -0.198305 0.684499 29 6 0 5.228523 0.109793 -1.449150 30 6 0 6.390539 0.133382 -0.673016 31 6 0 7.638630 0.493305 -1.263962 32 1 0 -1.521603 -1.989184 1.023960 33 1 0 -0.327883 1.109792 1.131707 34 1 0 -1.694866 0.379529 1.993340 35 1 0 -0.095319 -2.053762 -1.672937 36 1 0 -1.753109 -2.610057 -1.391953 37 1 0 -0.396285 -3.451834 -0.632650 38 1 0 -1.016347 1.248803 -1.307203 39 1 0 -2.679269 0.054693 -2.541715 40 1 0 -5.972493 -1.239929 0.903188 41 1 0 -5.070491 -0.274804 -3.173316 42 1 0 -3.641615 1.975404 2.345263 43 1 0 3.068413 -1.165636 3.226098 44 1 0 -3.080701 4.355174 -1.014044 45 1 0 5.090466 -0.809718 2.300132 46 1 0 3.118766 -0.260751 -1.459932 47 1 0 7.229068 -0.182814 1.282637 48 1 0 5.277252 0.366215 -2.497531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524683 4.239918 6.278902 0.000000 5 N 4.943241 3.364723 6.042939 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074770 4.847743 7 N 5.856309 4.484852 6.289339 2.842637 1.350046 8 N 7.009581 4.503288 5.883112 4.799256 2.183849 9 N 9.330413 12.811244 15.677444 9.461611 11.191205 10 C 3.789589 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546227 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153045 6.363436 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979314 4.287148 16 C 5.207234 1.352726 3.580032 3.719242 3.281145 17 C 6.196130 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245421 9.918444 4.311114 5.653473 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126652 4.588565 21 C 5.786599 3.390837 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032801 5.785775 23 C 7.458877 3.584344 1.339436 4.976828 4.850256 24 C 3.972556 7.617691 11.062503 5.106272 6.648236 25 C 6.974713 4.991029 6.162937 4.057807 2.083522 26 C 4.695920 8.697742 12.363216 6.455191 7.737916 27 C 4.961597 8.044990 10.990555 4.849340 6.798674 28 C 6.066682 9.968525 13.455874 7.379326 8.784130 29 C 6.276375 9.402481 12.201065 6.018522 7.966120 30 C 6.750103 10.289760 13.386487 7.195550 8.890165 31 C 8.173335 11.677432 14.638258 8.422953 10.142675 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243324 3.870587 7.397826 2.522839 2.072603 34 H 3.182736 2.295023 6.430908 3.338766 2.055168 35 H 4.383059 4.983769 6.920717 2.503433 5.177221 36 H 4.821979 3.978225 5.432550 3.082295 5.112510 37 H 3.909372 4.680379 7.044871 3.826660 5.900493 38 H 5.133784 4.527407 6.309832 0.971590 2.521696 39 H 6.389516 4.478477 4.487106 2.327577 3.897564 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414549 42 H 5.646901 2.978779 5.845187 4.862384 2.124133 43 H 2.443596 6.793185 11.058125 6.062244 6.581116 44 H 7.928751 5.984974 6.573573 4.656923 3.121043 45 H 4.426280 8.665320 12.604264 6.936578 7.929344 46 H 4.887388 7.431155 10.068711 3.949964 6.183551 47 H 6.765480 10.820592 14.446830 8.406795 9.665300 48 H 7.096326 9.881649 12.314775 6.193430 8.313529 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587455 10.892876 12.978303 0.000000 10 C 3.201723 2.956234 4.401332 10.330048 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566757 2.419630 3.593833 10.407256 1.543436 13 C 4.633329 3.283988 4.146959 11.748501 1.526391 14 C 2.979860 5.376046 6.881345 10.007336 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501961 4.074038 4.241495 12.865152 2.558287 17 C 5.432585 3.606508 4.522704 12.103238 2.540017 18 C 1.375469 6.055672 7.805577 6.845280 4.386279 19 C 6.824034 4.961759 4.702983 14.149097 3.846347 20 C 6.767488 4.573751 4.959386 13.448199 3.829148 21 C 6.072394 2.197268 1.320271 12.451576 3.520098 22 C 2.308807 6.449269 7.896602 7.754568 4.738725 23 C 7.343765 5.146060 5.023722 14.388278 4.310675 24 C 2.447193 6.821719 8.732734 5.378978 5.498702 25 C 6.500350 1.320424 1.351861 12.040481 4.057647 26 C 3.733090 7.961543 9.779851 4.820117 6.771606 27 C 2.817655 6.710136 8.804740 4.821593 5.576587 28 C 4.863262 8.853758 10.760749 3.501610 7.872560 29 C 4.198954 7.743160 9.879603 3.502703 6.867393 30 C 5.053795 8.759799 10.810617 2.586403 7.918521 31 C 6.446535 9.909935 11.986000 1.159346 9.237310 32 H 3.318469 4.919016 5.906095 10.903081 2.133281 33 H 3.002757 2.713712 4.197052 9.435371 2.149534 34 H 3.964430 3.294982 3.911355 11.009309 2.193959 35 H 2.723055 5.313466 7.082254 9.197582 2.807672 36 H 4.011510 5.450433 6.766848 10.951525 2.749294 37 H 3.221725 6.383482 7.831530 10.053596 3.485251 38 H 3.781997 2.024129 4.125281 9.690082 1.926924 39 H 5.189272 3.556992 4.898070 11.383603 2.705870 40 H 7.565888 5.763474 5.182580 15.000252 4.704875 41 H 7.498182 5.183096 5.600944 13.838220 4.699006 42 H 6.375137 3.221530 2.147717 13.011105 3.913944 43 H 3.347980 7.278400 8.620445 7.726032 5.746744 44 H 7.231656 2.096506 2.143625 12.286198 4.891619 45 H 4.093629 8.313315 9.966657 5.620305 7.049283 46 H 2.434547 6.011698 8.165373 5.639197 4.812375 47 H 5.827070 9.776221 11.615193 3.481900 8.842571 48 H 4.825738 7.930051 10.131652 3.483991 7.206166 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389906 5.858009 4.258088 2.213695 19 C 4.437493 4.369106 2.443041 4.858852 5.813935 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528280 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154757 26 C 6.146770 6.635933 8.274188 6.575659 4.716039 27 C 5.187958 5.823436 7.003802 5.292691 4.105375 28 C 7.332084 7.776331 9.373389 7.633558 5.959289 29 C 6.545843 7.093233 8.268659 6.555636 5.487094 30 C 7.507947 7.980731 9.375638 7.629156 6.285987 31 C 8.879505 9.308853 10.672517 8.926964 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734433 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463822 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511266 43 H 4.934082 5.325257 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334676 6.778900 8.536802 6.902034 4.844268 46 H 4.531229 5.256053 6.165902 4.509328 3.695565 47 H 8.270656 8.661525 10.351789 8.615388 6.853900 48 H 7.004953 7.550333 8.521480 6.865163 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185165 6.825062 4.135125 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490260 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711506 1.466544 9.225501 9.080084 25 C 4.523833 4.143242 7.337630 5.119456 4.774762 26 C 9.087280 9.062018 2.503305 10.448242 10.429218 27 C 8.077988 7.488747 2.473293 9.367052 8.854538 28 C 10.277132 10.048690 3.768772 11.628328 11.426182 29 C 9.392900 8.650052 3.749521 10.663369 10.002921 30 C 10.419169 9.869258 4.258906 11.731109 11.237908 31 C 11.761244 11.082811 5.685943 13.057180 12.439406 32 H 2.761578 3.824061 4.306196 3.977801 4.789453 33 H 4.117272 4.454049 3.617673 5.440106 5.704797 34 H 2.947995 4.202086 4.637301 4.235027 5.204268 35 H 4.566875 3.786215 4.039143 5.583882 4.947044 36 H 3.394650 2.931278 5.316831 4.169760 3.784818 37 H 4.568012 4.564956 4.303040 5.521092 5.514577 38 H 3.952273 2.851351 4.887858 4.999288 4.159764 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345653 4.694972 7.053576 4.010633 5.209784 43 H 7.539527 8.249241 2.209788 8.884445 9.510191 44 H 5.392088 4.657555 8.076708 5.859171 5.171171 45 H 9.207922 9.452222 2.733507 10.575139 10.796886 46 H 7.318933 6.535610 2.657481 8.560206 7.886831 47 H 11.204513 11.073746 4.641905 12.566114 12.451272 48 H 9.732039 8.733674 4.614226 10.944497 10.048950 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878585 2.532867 9.734275 0.000000 25 C 2.085930 7.652776 5.207255 8.105111 0.000000 26 C 8.906069 3.021466 11.032092 1.398743 9.206085 27 C 8.104382 3.763967 9.682225 1.398495 7.991911 28 C 9.983152 4.400942 12.126405 2.417226 10.079483 29 C 9.272616 4.943520 10.907282 2.417659 8.979601 30 C 10.153721 5.204282 12.074610 2.792577 9.980246 31 C 11.406198 6.607972 13.338699 4.219633 11.089614 32 H 4.768568 4.223064 4.824136 5.677384 5.909249 33 H 3.240419 3.776887 6.089427 4.642023 3.879259 34 H 2.643291 4.396713 5.189315 5.919745 4.126104 35 H 6.313293 4.840969 5.711878 4.818377 6.491326 36 H 5.974599 5.788528 4.304077 6.340353 6.423946 37 H 6.864766 4.694050 5.912770 5.331808 7.509857 38 H 3.744704 5.587412 5.047728 5.585465 3.223569 39 H 4.672184 7.181954 3.363874 7.314767 4.223449 40 H 4.584980 8.497379 2.156068 9.953545 5.815334 41 H 5.640010 9.352903 2.136455 9.738873 5.285545 42 H 1.077141 6.814442 4.892901 8.220889 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436309 44 H 3.126614 8.501061 5.733565 8.715826 1.076988 45 H 9.008641 2.724177 11.278829 2.156086 9.527900 46 H 7.515241 4.023431 8.777871 2.138731 7.299232 47 H 10.822139 5.060444 13.114498 3.397066 10.976570 48 H 9.635654 5.881500 11.055422 3.397676 9.127214 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695720 4.976493 6.799538 6.207614 7.024785 34 H 6.917457 6.425258 8.151051 7.736718 8.517266 35 H 6.166098 4.570974 7.090861 5.751030 6.917355 36 H 7.647259 6.265170 8.686715 7.492932 8.623359 37 H 6.512471 5.468166 7.586725 6.707483 7.675702 38 H 6.887043 5.273198 7.747549 6.349480 7.517202 39 H 8.693803 6.914012 9.572508 7.983102 9.260651 40 H 11.119434 10.200986 12.348088 11.524669 12.538539 41 H 11.113134 9.380818 12.035430 10.449419 11.737689 42 H 9.182992 8.602508 10.339684 9.826363 10.637066 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819669 8.462163 10.591210 9.341080 10.375174 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341740 3.322684 0.000000 34 H 9.886208 2.565253 1.773227 0.000000 35 H 8.152839 3.051509 4.234169 4.681991 0.000000 36 H 9.892017 2.505137 4.715655 4.516772 1.771068 37 H 8.973436 2.479927 4.891428 4.823016 1.768440 38 H 8.687997 4.021712 2.538029 3.479886 3.448042 39 H 10.405964 4.269855 4.487347 4.652020 3.446326 40 H 13.891124 4.515130 6.118417 4.702039 6.468378 41 H 12.874681 5.757676 6.553065 6.206233 5.492556 42 H 11.935956 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593351 5.157136 5.899026 44 H 11.396515 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836608 5.865854 6.895589 6.650209 46 H 4.586521 5.539876 4.524862 5.958699 3.686544 47 H 2.666466 8.938910 7.668189 8.969834 8.116804 48 H 2.667199 8.010819 6.718766 8.293282 5.949854 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046411 4.599161 2.390655 0.000000 40 H 4.994810 6.192368 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715914 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338333 4.225037 43 H 6.830799 5.667519 6.562439 8.233634 9.334849 44 H 7.100687 8.264437 3.741262 4.581382 6.583571 45 H 7.981680 6.759174 7.385360 9.195623 11.159103 46 H 5.409161 4.819025 4.404684 5.906520 9.444264 47 H 9.681138 8.514742 8.760346 10.623428 13.249252 48 H 7.714043 7.088322 6.465697 7.962740 11.861760 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391720 7.460997 0.000000 44 H 5.482556 4.154861 9.288151 0.000000 45 H 11.553779 9.165597 2.252285 10.218994 0.000000 46 H 8.366589 8.073577 4.772864 7.742026 4.281010 47 H 13.082169 11.133679 4.696172 11.496061 2.449883 48 H 10.389581 10.275618 6.323406 9.379121 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949125409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2550884867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000603 -0.000003419 -0.000002090 2 9 0.000000339 -0.000003677 -0.000001016 3 9 0.000000248 -0.000000288 -0.000000897 4 8 -0.000000185 0.000001437 0.000000609 5 7 -0.000000681 -0.000001874 0.000003045 6 7 0.000000358 0.000000239 -0.000001376 7 7 -0.000000974 -0.000000271 0.000004014 8 7 -0.000001124 -0.000002394 0.000005182 9 7 -0.000000430 0.000005423 0.000000903 10 6 0.000000026 -0.000000364 -0.000000045 11 6 0.000000501 -0.000000668 -0.000001983 12 6 -0.000000253 -0.000001932 0.000001351 13 6 0.000000089 -0.000000337 -0.000000312 14 6 0.000000798 0.000001044 -0.000003302 15 6 0.000000506 -0.000001088 -0.000001808 16 6 0.000000217 -0.000001993 -0.000000727 17 6 -0.000000034 0.000001342 -0.000000037 18 6 0.000000323 -0.000000616 -0.000001332 19 6 0.000000302 -0.000002021 -0.000000991 20 6 0.000000003 0.000001379 -0.000000226 21 6 -0.000000861 -0.000003210 0.000003662 22 6 0.000000476 -0.000002499 -0.000001638 23 6 0.000000184 -0.000000310 -0.000000706 24 6 0.000000180 0.000000683 -0.000000836 25 6 -0.000001354 -0.000000669 0.000005295 26 6 0.000000149 0.000000012 -0.000000853 27 6 -0.000000017 0.000002588 -0.000000318 28 6 0.000000042 0.000001202 -0.000000278 29 6 -0.000000250 0.000003816 0.000000023 30 6 -0.000000183 0.000003131 0.000000095 31 6 -0.000000012 0.000004483 0.000000393 32 1 0.000000702 -0.000001974 -0.000002574 33 1 -0.000000364 -0.000001711 0.000001711 34 1 -0.000000073 -0.000003394 0.000000747 35 1 0.000000608 0.000002312 -0.000002735 36 1 0.000000811 0.000001346 -0.000003441 37 1 0.000001132 0.000000749 -0.000004682 38 1 -0.000000525 0.000001480 0.000001935 39 1 -0.000000158 0.000002642 0.000000331 40 1 0.000000430 -0.000003337 -0.000001348 41 1 -0.000000073 0.000002695 -0.000000020 42 1 -0.000000628 -0.000004555 0.000003075 43 1 0.000000506 -0.000003459 -0.000001616 44 1 -0.000001574 0.000000352 0.000006387 45 1 0.000000345 -0.000001449 -0.000001211 46 1 0.000000010 0.000003111 -0.000000352 47 1 0.000000112 0.000000719 -0.000000415 48 1 -0.000000248 0.000005323 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001937 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 0.000000029 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= -1.46D-11 DEPred=-2.75D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.26815555D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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-1.01362 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06096 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96713 0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17317 0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23542 0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 -0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 0.00000 0.00000 -0.97145 D56 -3.06655 -0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 0.00000 0.00000 0.00000 0.00000 1.05010 D60 -3.11159 0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02242 0.00000 0.00000 0.00000 0.00000 -1.02242 D63 1.84895 -0.00000 0.00000 -0.00001 -0.00001 1.84894 D64 -1.28494 -0.00000 0.00000 -0.00001 -0.00001 -1.28494 D65 -2.27319 -0.00000 0.00000 -0.00001 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3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05218 -0.00000 0.00000 -0.00003 -0.00003 -3.05221 D90 0.08931 -0.00000 0.00000 -0.00003 -0.00003 0.08928 D91 0.09315 -0.00000 0.00000 -0.00003 -0.00003 0.09312 D92 -3.04854 -0.00000 0.00000 -0.00003 -0.00003 -3.04858 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000023 0.000004 NO Predicted change in Energy=-5.985476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575600 2.602846 2 9 0 -3.555521 -0.939198 1.736265 3 9 0 -6.925959 -0.954089 -1.501476 4 8 0 -0.782204 0.310133 -1.217512 5 7 0 -2.177662 1.986195 0.806232 6 7 0 1.561673 -1.046289 0.238710 7 7 0 -1.968577 2.726223 -0.303392 8 7 0 -3.789726 3.459424 0.799829 9 7 0 8.652808 0.785395 -1.743771 10 6 0 -1.501966 -0.187022 -0.117410 11 6 0 -0.865045 -1.549575 0.272170 12 6 0 -1.371994 0.812381 1.051563 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773324 -2.476916 -0.936297 15 6 0 0.490030 -1.368823 0.889341 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408111 -0.224613 -1.795766 18 6 0 2.653995 -0.937603 1.067525 19 6 0 -5.261121 -0.958812 0.142354 20 6 0 -4.735915 -0.409048 -2.155705 21 6 0 -3.272562 2.426767 1.439575 22 6 0 2.394061 -1.187726 2.387597 23 6 0 -5.639509 -0.773206 -1.175258 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960304 3.596859 -0.258801 26 6 0 5.119906 -0.547971 1.251937 27 6 0 4.023270 -0.240671 -0.870658 28 6 0 6.329636 -0.198273 0.684508 29 6 0 5.228536 0.109745 -1.449162 30 6 0 6.390546 0.133371 -0.673018 31 6 0 7.638639 0.493288 -1.263963 32 1 0 -1.521601 -1.989186 1.023951 33 1 0 -0.327888 1.109793 1.131714 34 1 0 -1.694869 0.379522 1.993342 35 1 0 -0.095312 -2.053750 -1.672943 36 1 0 -1.753103 -2.610045 -1.391967 37 1 0 -0.396282 -3.451827 -0.632665 38 1 0 -1.016352 1.248812 -1.307198 39 1 0 -2.679272 0.054709 -2.541714 40 1 0 -5.972493 -1.239941 0.903181 41 1 0 -5.070492 -0.274790 -3.173317 42 1 0 -3.641616 1.975395 2.345277 43 1 0 3.068411 -1.165630 3.226095 44 1 0 -3.080714 4.355178 -1.014022 45 1 0 5.090452 -0.809644 2.300149 46 1 0 3.118784 -0.260820 -1.459953 47 1 0 7.229058 -0.182753 1.282654 48 1 0 5.277273 0.366135 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524678 4.239919 6.278902 0.000000 5 N 4.943233 3.364726 6.042938 2.975235 0.000000 6 N 2.557740 5.332899 8.664678 3.074772 4.847748 7 N 5.856301 4.484852 6.289335 2.842637 1.350046 8 N 7.009572 4.503292 5.883116 4.799259 2.183849 9 N 9.330413 12.811252 15.677452 9.461622 11.191225 10 C 3.789585 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123267 6.343114 2.384225 3.809180 12 C 3.546219 2.881776 6.362778 2.397668 1.444689 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153045 6.363438 2.801215 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245423 9.918445 4.311114 5.653475 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786589 3.390842 5.781632 4.212142 1.339416 22 C 1.711089 5.990285 10.101595 5.032798 5.785770 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617694 11.062505 5.106276 6.648243 25 C 6.974705 4.991030 6.162936 4.057809 2.083522 26 C 4.695919 8.697739 12.363214 6.455187 7.737904 27 C 4.961598 8.045002 10.990564 4.849358 6.798709 28 C 6.066681 9.968525 13.455875 7.379324 8.784124 29 C 6.276376 9.402494 12.201075 6.018540 7.966156 30 C 6.750103 10.289766 13.386493 7.195558 8.890181 31 C 8.173335 11.677439 14.638265 8.422963 10.142694 32 H 2.790244 2.397227 6.054444 3.295108 4.035031 33 H 3.243315 3.870589 7.397826 2.522840 2.072603 34 H 3.182728 2.295024 6.430907 3.338766 2.055168 35 H 4.383059 4.983770 6.920721 2.503434 5.177224 36 H 4.821982 3.978225 5.432551 3.082291 5.112509 37 H 3.909378 4.680376 7.044870 3.826660 5.900493 38 H 5.133780 4.527409 6.309831 0.971590 2.521698 39 H 6.389514 4.478477 4.487106 2.327577 3.897562 40 H 6.933892 2.574146 2.602534 5.817144 4.981776 41 H 8.296692 5.180788 2.588292 4.749392 5.414548 42 H 5.646891 2.978785 5.845194 4.862387 2.124133 43 H 2.443595 6.793183 11.058124 6.062241 6.581111 44 H 7.928743 5.984975 6.573571 4.656924 3.121043 45 H 4.426278 8.665310 12.604259 6.936566 7.929312 46 H 4.887391 7.431174 10.068724 3.949997 6.183608 47 H 6.765478 10.820587 14.446828 8.406789 9.665283 48 H 7.096327 9.881667 12.314789 6.193457 8.313581 6 7 8 9 10 6 N 0.000000 7 N 5.195034 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587457 10.892903 12.978328 0.000000 10 C 3.201725 2.956232 4.401334 10.330057 0.000000 11 C 2.478584 4.453258 5.824282 10.005280 1.553703 12 C 3.566762 2.419629 3.593833 10.407271 1.543436 13 C 4.633331 3.283985 4.146962 11.748510 1.526391 14 C 2.979857 5.376044 6.881348 10.007331 2.538723 15 C 1.294515 4.923085 6.452619 8.843353 2.525520 16 C 5.501963 4.074036 4.241499 12.865160 2.558288 17 C 5.432587 3.606504 4.522706 12.103248 2.540017 18 C 1.375469 6.055676 7.805578 6.845281 4.386280 19 C 6.824036 4.961756 4.702987 14.149105 3.846348 20 C 6.767490 4.573746 4.959389 13.448209 3.829148 21 C 6.072399 2.197268 1.320271 12.451597 3.520100 22 C 2.308807 6.449265 7.896596 7.754568 4.738722 23 C 7.343766 5.146056 5.023726 14.388286 4.310675 24 C 2.447194 6.821729 8.732742 5.378979 5.498705 25 C 6.500355 1.320424 1.351861 12.040509 4.057647 26 C 3.733092 7.961532 9.779835 4.820117 6.771601 27 C 2.817654 6.710177 8.804779 4.821593 5.576602 28 C 4.863264 8.853754 10.760740 3.501610 7.872559 29 C 4.198954 7.743203 9.879644 3.502704 6.867408 30 C 5.053796 8.759819 10.810635 2.586403 7.918528 31 C 6.446536 9.909959 11.986022 1.159346 9.237319 32 H 3.318469 4.919015 5.906096 10.903081 2.133281 33 H 3.002762 2.713713 4.197051 9.435388 2.149534 34 H 3.964434 3.294982 3.911355 11.009322 2.193959 35 H 2.723049 5.313467 7.082259 9.197575 2.807674 36 H 4.011506 5.450429 6.766850 10.951519 2.749292 37 H 3.221723 6.383481 7.831532 10.053589 3.485251 38 H 3.782002 2.024130 4.125284 9.690099 1.926924 39 H 5.189274 3.556987 4.898071 11.383614 2.705870 40 H 7.565889 5.763473 5.182585 15.000259 4.704876 41 H 7.498184 5.183090 5.600947 13.838229 4.699006 42 H 6.375141 3.221530 2.147717 13.011122 3.913947 43 H 3.347980 7.278396 8.620437 7.726031 5.746742 44 H 7.231662 2.096506 2.143625 12.286230 4.891619 45 H 4.093631 8.313283 9.966618 5.620304 7.049271 46 H 2.434546 6.011763 8.165436 5.639197 4.812400 47 H 5.827072 9.776204 11.615170 3.481899 8.842566 48 H 4.825738 7.930113 10.131714 3.483992 7.206187 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057474 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847738 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869756 18 C 3.659336 4.389908 5.858010 4.258087 2.213695 19 C 4.437493 4.369107 2.443040 4.858853 5.813935 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372743 22 C 3.902273 4.468622 6.135048 4.768921 2.429588 23 C 5.049090 5.067988 2.784304 5.161345 6.495274 24 C 4.917639 5.528286 6.988327 5.287372 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635924 8.274185 6.575664 4.716039 27 C 5.187958 5.823464 7.003815 5.292676 4.105376 28 C 7.332085 7.776327 9.373388 7.633562 5.959290 29 C 6.545843 7.093260 8.268672 6.555622 5.487095 30 C 7.507948 7.980743 9.375645 7.629151 6.285987 31 C 8.879506 9.308866 10.672525 8.926959 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715227 1.085615 2.893405 4.194194 3.008207 35 H 2.151777 4.155425 3.522560 1.086930 2.716073 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727811 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712558 3.898035 2.124242 3.552341 4.882935 40 H 5.155587 5.039705 3.415712 5.652003 6.463823 41 H 5.584107 5.719304 3.413945 5.321586 6.972913 42 H 4.942928 2.859630 3.754562 6.230482 5.511266 43 H 4.934082 5.325253 7.128366 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009793 45 H 6.334678 6.778875 8.536793 6.902047 4.844269 46 H 4.531229 5.256098 6.165923 4.509302 3.695565 47 H 8.270658 8.661512 10.351785 8.615396 6.853901 48 H 7.004953 7.550371 8.521499 6.865143 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742101 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406301 4.185167 6.825064 4.135130 4.807213 22 C 6.627502 7.217570 1.368473 7.980935 8.490259 23 C 2.357964 2.380152 8.592980 1.383376 1.382161 24 C 7.881465 7.711509 1.466544 9.225504 9.080087 25 C 4.523833 4.143240 7.337633 5.119456 4.774760 26 C 9.087277 9.062016 2.503306 10.448239 10.429216 27 C 8.077999 7.488759 2.473293 9.367062 8.854548 28 C 10.277132 10.048690 3.768772 11.628328 11.426183 29 C 9.392912 8.650064 3.749522 10.663379 10.002932 30 C 10.419175 9.869265 4.258906 11.731114 11.237914 31 C 11.761252 11.082819 5.685943 13.057187 12.439413 32 H 2.761577 3.824062 4.306196 3.977801 4.789454 33 H 4.117273 4.454049 3.617675 5.440106 5.704797 34 H 2.947995 4.202085 4.637303 4.235027 5.204267 35 H 4.566878 3.786221 4.039138 5.583885 4.947050 36 H 3.394650 2.931278 5.316829 4.169761 3.784818 37 H 4.568010 4.564957 4.303040 5.521090 5.514578 38 H 3.952274 2.851349 4.887860 4.999287 4.159761 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694976 7.053576 4.010641 5.209790 43 H 7.539526 8.249239 2.209788 8.884444 9.510190 44 H 5.392087 4.657552 8.076711 5.859170 5.171169 45 H 9.207913 9.452215 2.733507 10.575132 10.796880 46 H 7.318951 6.535629 2.657481 8.560222 7.886847 47 H 11.204509 11.073743 4.641905 12.566111 12.451270 48 H 9.732056 8.733693 4.614226 10.944512 10.048966 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878592 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207255 8.105120 0.000000 26 C 8.906054 3.021464 11.032091 1.398743 9.206072 27 C 8.104417 3.763969 9.682235 1.398495 7.991953 28 C 9.983144 4.400941 12.126405 2.417226 10.079477 29 C 9.272652 4.943521 10.907293 2.417659 8.979646 30 C 10.153737 5.204282 12.074616 2.792577 9.980267 31 C 11.406216 6.607972 13.338706 4.219634 11.089639 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776882 6.089427 4.642030 3.879259 34 H 2.643291 4.396709 5.189315 5.919750 4.126104 35 H 6.313297 4.840967 5.711883 4.818372 6.491330 36 H 5.974601 5.788529 4.304079 6.340350 6.423944 37 H 6.864767 4.694054 5.912770 5.331806 7.509857 38 H 3.744706 5.587410 5.047726 5.585472 3.223571 39 H 4.672185 7.181953 3.363874 7.314771 4.223446 40 H 4.584985 8.497378 2.156068 9.953548 5.815335 41 H 5.640012 9.352902 2.136455 9.738876 5.285543 42 H 1.077141 6.814435 4.892909 8.220893 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436304 44 H 3.126614 8.501056 5.733563 8.715836 1.076988 45 H 9.008605 2.724174 11.278823 2.156086 9.527864 46 H 7.515297 4.023434 8.777886 2.138731 7.299299 47 H 10.822118 5.060442 13.114495 3.397067 10.976550 48 H 9.635707 5.881502 11.055437 3.397677 9.127281 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365824 33 H 5.695708 4.976526 6.799533 6.207646 7.024799 34 H 6.917448 6.425281 8.151047 7.736740 8.517276 35 H 6.166101 4.570956 7.090862 5.751014 6.917348 36 H 7.647263 6.265156 8.686717 7.492918 8.623354 37 H 6.512483 5.468145 7.586734 6.707462 7.675696 38 H 6.887037 5.273227 7.747547 6.349509 7.517216 39 H 8.693802 6.914025 9.572508 7.983115 9.260659 40 H 11.119432 10.200996 12.348087 11.524679 12.538545 41 H 11.113133 9.380827 12.035431 10.449429 11.737695 42 H 9.182976 8.602538 10.339674 9.826395 10.637078 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819655 8.462208 10.591204 9.341129 10.375196 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341756 3.322685 0.000000 34 H 9.886219 2.565252 1.773227 0.000000 35 H 8.152832 3.051509 4.234170 4.681991 0.000000 36 H 9.892010 2.505139 4.715654 4.516771 1.771068 37 H 8.973429 2.479926 4.891429 4.823015 1.768440 38 H 8.688012 4.021712 2.538031 3.479887 3.448043 39 H 10.405973 4.269856 4.487347 4.652019 3.446332 40 H 13.891130 4.515130 6.118418 4.702040 6.468381 41 H 12.874688 5.757677 6.553065 6.206233 5.492562 42 H 11.935971 4.685966 3.633566 2.541751 6.704952 43 H 6.618127 5.157120 4.593346 5.157132 5.899024 44 H 11.396543 6.843619 4.766001 5.174035 7.100786 45 H 4.570971 6.836611 5.865824 6.895566 6.650219 46 H 4.586521 5.539874 4.524916 5.958736 3.686513 47 H 2.666466 8.938913 7.668173 8.969822 8.116809 48 H 2.667199 8.010818 6.718811 8.293314 5.949832 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789101 0.000000 39 H 3.046410 4.599163 2.390651 0.000000 40 H 4.994812 6.192365 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715911 2.495081 4.285202 42 H 6.209649 6.989640 4.556371 5.338335 4.225046 43 H 6.830800 5.667523 6.562437 8.233632 9.334849 44 H 7.100685 8.264438 3.741263 4.581379 6.583571 45 H 7.981693 6.759200 7.385341 9.195616 11.159097 46 H 5.409137 4.818986 4.404733 5.906540 9.444279 47 H 9.681145 8.514758 8.760337 10.623426 13.249249 48 H 7.714023 7.088291 6.465739 7.962760 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391719 7.460988 0.000000 44 H 5.482552 4.154861 9.288146 0.000000 45 H 11.553774 9.165561 2.252277 10.218957 0.000000 46 H 8.366604 8.073627 4.772868 7.742097 4.281010 47 H 13.082167 11.133658 4.696168 11.496040 2.449882 48 H 10.389596 10.275665 6.323408 9.379194 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945012988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2546772495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2591 2163. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3046 369. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000587 -0.000003411 -0.000002238 2 9 0.000000392 -0.000003662 -0.000000940 3 9 0.000000128 -0.000000312 -0.000000953 4 8 -0.000000229 0.000001584 0.000000521 5 7 -0.000000784 -0.000001858 0.000002962 6 7 0.000000297 0.000000089 -0.000001353 7 7 -0.000001022 -0.000000116 0.000004063 8 7 -0.000001292 -0.000002390 0.000005157 9 7 -0.000000431 0.000005469 0.000000874 10 6 -0.000000086 -0.000000522 0.000000107 11 6 0.000000586 -0.000000691 -0.000002041 12 6 -0.000000237 -0.000002106 0.000001359 13 6 0.000000181 -0.000000306 -0.000000472 14 6 0.000000769 0.000001101 -0.000003231 15 6 0.000000485 -0.000001021 -0.000001724 16 6 0.000000381 -0.000001937 -0.000000757 17 6 -0.000000023 0.000001341 0.000000008 18 6 0.000000383 -0.000000491 -0.000001294 19 6 0.000000037 -0.000002061 -0.000001085 20 6 0.000000019 0.000001371 -0.000000216 21 6 -0.000000677 -0.000003209 0.000003692 22 6 0.000000452 -0.000002566 -0.000001538 23 6 0.000000400 -0.000000256 -0.000000631 24 6 0.000000197 0.000000677 -0.000000884 25 6 -0.000001148 -0.000000797 0.000005254 26 6 0.000000273 0.000000015 -0.000000904 27 6 0.000000003 0.000002626 -0.000000307 28 6 -0.000000002 0.000001244 -0.000000580 29 6 0.000000068 0.000003871 0.000000193 30 6 -0.000000085 0.000003203 0.000000019 31 6 -0.000000352 0.000004298 0.000000605 32 1 0.000000709 -0.000001986 -0.000002563 33 1 -0.000000374 -0.000001703 0.000001662 34 1 -0.000000105 -0.000003358 0.000000792 35 1 0.000000573 0.000002311 -0.000002719 36 1 0.000000777 0.000001325 -0.000003469 37 1 0.000001136 0.000000745 -0.000004690 38 1 -0.000000479 0.000001479 0.000001936 39 1 -0.000000182 0.000002609 0.000000340 40 1 0.000000466 -0.000003337 -0.000001313 41 1 -0.000000078 0.000002690 0.000000010 42 1 -0.000000674 -0.000004531 0.000003094 43 1 0.000000518 -0.000003460 -0.000001617 44 1 -0.000001632 0.000000382 0.000006386 45 1 0.000000337 -0.000001509 -0.000001187 46 1 -0.000000042 0.000003146 -0.000000364 47 1 0.000000068 0.000000670 -0.000000426 48 1 -0.000000287 0.000005350 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 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= -2.00D-11 DEPred=-5.99D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.67493564D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005547 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 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-0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.312621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575626 2.602855 2 9 0 -3.555521 -0.939164 1.736276 3 9 0 -6.925960 -0.954080 -1.501464 4 8 0 -0.782199 0.310105 -1.217519 5 7 0 -2.177641 1.986198 0.806205 6 7 0 1.561668 -1.046297 0.238722 7 7 0 -1.968545 2.726215 -0.303424 8 7 0 -3.789700 3.459433 0.799776 9 7 0 8.652777 0.785465 -1.743770 10 6 0 -1.501962 -0.187035 -0.117409 11 6 0 -0.865049 -1.549587 0.272186 12 6 0 -1.371982 0.812381 1.051552 13 6 0 -2.968242 -0.396574 -0.486169 14 6 0 -0.773338 -2.476943 -0.936270 15 6 0 0.490027 -1.368837 0.889354 16 6 0 -3.929120 -0.765131 0.447865 17 6 0 -3.408106 -0.224637 -1.795766 18 6 0 2.653992 -0.937616 1.067534 19 6 0 -5.261123 -0.958791 0.142367 20 6 0 -4.735912 -0.409068 -2.155701 21 6 0 -3.272544 2.426780 1.439536 22 6 0 2.394062 -1.187749 2.387605 23 6 0 -5.639509 -0.773202 -1.175248 24 6 0 3.949902 -0.572972 0.485809 25 6 0 -2.960270 3.596855 -0.258849 26 6 0 5.119917 -0.548058 1.251919 27 6 0 4.023238 -0.240571 -0.870627 28 6 0 6.329641 -0.198342 0.684488 29 6 0 5.228499 0.109863 -1.449132 30 6 0 6.390527 0.133405 -0.673013 31 6 0 7.638614 0.493340 -1.263959 32 1 0 -1.521606 -1.989186 1.023973 33 1 0 -0.327873 1.109786 1.131695 34 1 0 -1.694858 0.379538 1.993337 35 1 0 -0.095333 -2.053784 -1.672928 36 1 0 -1.753120 -2.610079 -1.391931 37 1 0 -0.396291 -3.451849 -0.632630 38 1 0 -1.016337 1.248786 -1.307211 39 1 0 -2.679265 0.054666 -2.541718 40 1 0 -5.972496 -1.239902 0.903199 41 1 0 -5.070489 -0.274823 -3.173315 42 1 0 -3.641608 1.975419 2.345240 43 1 0 3.068414 -1.165652 3.226102 44 1 0 -3.080672 4.355167 -1.014078 45 1 0 5.090481 -0.809817 2.300110 46 1 0 3.118738 -0.260656 -1.459903 47 1 0 7.229078 -0.182890 1.282615 48 1 0 5.277218 0.366333 -2.497502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429471 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524690 4.239917 6.278900 0.000000 5 N 4.943256 3.364719 6.042938 2.975232 0.000000 6 N 2.557740 5.332895 8.664674 3.074764 4.847731 7 N 5.856322 4.484850 6.289343 2.842635 1.350046 8 N 7.009597 4.503280 5.883106 4.799251 2.183849 9 N 9.330413 12.811230 15.677429 9.461590 11.191161 10 C 3.789595 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343114 2.384227 3.809180 12 C 3.546240 2.881771 6.362778 2.397667 1.444690 13 C 4.969329 2.361899 4.123732 2.411027 2.823629 14 C 3.953788 4.153049 6.363436 2.801217 4.992786 15 C 1.744154 4.155521 7.802877 2.979315 4.287146 16 C 5.207239 1.352726 3.580033 3.719241 3.281143 17 C 6.196133 3.606606 3.604718 2.741479 3.629337 18 C 2.534165 6.245421 9.918442 4.311111 5.653465 19 C 6.516569 2.334526 2.339633 4.849758 4.315264 20 C 7.348910 4.101441 2.349760 4.126651 4.588566 21 C 5.786615 3.390828 5.781621 4.212134 1.339416 22 C 1.711089 5.990289 10.101597 5.032804 5.785779 23 C 7.458880 3.584344 1.339437 4.976826 4.850255 24 C 3.972556 7.617686 11.062498 5.106263 6.648217 25 C 6.974728 4.991024 6.162938 4.057803 2.083522 26 C 4.695922 8.697746 12.363216 6.455194 7.737924 27 C 4.961595 8.044972 10.990541 4.849310 6.798615 28 C 6.066683 9.968526 13.455871 7.379323 8.784126 29 C 6.276373 9.402463 12.201049 6.018491 7.966059 30 C 6.750103 10.289750 13.386477 7.195533 8.890131 31 C 8.173335 11.677420 14.638246 8.422934 10.142636 32 H 2.790239 2.397234 6.054446 3.295109 4.035031 33 H 3.243340 3.870585 7.397826 2.522837 2.072603 34 H 3.182750 2.295021 6.430910 3.338767 2.055169 35 H 4.383058 4.983769 6.920709 2.503429 5.177216 36 H 4.821972 3.978227 5.432550 3.082301 5.112512 37 H 3.909359 4.680389 7.044877 3.826659 5.900493 38 H 5.133792 4.527405 6.309833 0.971590 2.521692 39 H 6.389518 4.478477 4.487105 2.327576 3.897567 40 H 6.933898 2.574146 2.602536 5.817143 4.981772 41 H 8.296695 5.180788 2.588290 4.749391 5.414551 42 H 5.646920 2.978766 5.845175 4.862380 2.124134 43 H 2.443597 6.793188 11.058126 6.062247 6.581121 44 H 7.928765 5.984971 6.573575 4.656919 3.121043 45 H 4.426283 8.665333 12.604270 6.936592 7.929379 46 H 4.887385 7.431129 10.068690 3.949915 6.183464 47 H 6.765482 10.820598 14.446830 8.406798 9.665312 48 H 7.096324 9.881623 12.314752 6.193388 8.313445 6 7 8 9 10 6 N 0.000000 7 N 5.195014 0.000000 8 N 7.018085 2.251947 0.000000 9 N 7.587454 10.892823 12.978250 0.000000 10 C 3.201717 2.956235 4.401329 10.330031 0.000000 11 C 2.478584 4.453259 5.824278 10.005277 1.553702 12 C 3.566746 2.419631 3.593833 10.407226 1.543436 13 C 4.633324 3.283992 4.146955 11.748484 1.526391 14 C 2.979867 5.376046 6.881341 10.007347 2.538722 15 C 1.294515 4.923083 6.452618 8.843350 2.525519 16 C 5.501959 4.074039 4.241488 12.865137 2.558286 17 C 5.432580 3.606515 4.522701 12.103219 2.540016 18 C 1.375468 6.055662 7.805569 6.845280 4.386276 19 C 6.824033 4.961761 4.702976 14.149084 3.846347 20 C 6.767484 4.573757 4.959382 13.448182 3.829147 21 C 6.072382 2.197268 1.320271 12.451532 3.520095 22 C 2.308807 6.449271 7.896608 7.754569 4.738727 23 C 7.343762 5.146064 5.023716 14.388262 4.310674 24 C 2.447192 6.821696 8.732714 5.378979 5.498694 25 C 6.500335 1.320424 1.351861 12.040422 4.057646 26 C 3.733088 7.961548 9.779861 4.820118 6.771608 27 C 2.817655 6.710067 8.804673 4.821593 5.576562 28 C 4.863260 8.853750 10.760746 3.501611 7.872558 29 C 4.198953 7.743087 9.879530 3.502703 6.867368 30 C 5.053794 8.759757 10.810577 2.586403 7.918507 31 C 6.446534 9.909887 11.985953 1.159346 9.237295 32 H 3.318470 4.919019 5.906095 10.903081 2.133281 33 H 3.002742 2.713709 4.197054 9.435335 2.149532 34 H 3.964422 3.294983 3.911356 11.009283 2.193961 35 H 2.723066 5.313460 7.082244 9.197597 2.807668 36 H 4.011516 5.450440 6.766847 10.951539 2.749296 37 H 3.221729 6.383482 7.831528 10.053611 3.485251 38 H 3.781986 2.024126 4.125276 9.690047 1.926925 39 H 5.189265 3.557001 4.898070 11.383583 2.705870 40 H 7.565887 5.763476 5.182571 15.000239 4.704875 41 H 7.498178 5.183103 5.600941 13.838202 4.699006 42 H 6.375129 3.221530 2.147716 13.011068 3.913941 43 H 3.347980 7.278402 8.620452 7.726033 5.746747 44 H 7.231642 2.096507 2.143625 12.286133 4.891619 45 H 4.093625 8.313349 9.966700 5.620306 7.049295 46 H 2.434548 6.011596 8.165276 5.639197 4.812336 47 H 5.827068 9.776230 11.615210 3.481901 8.842575 48 H 4.825738 7.929949 10.131550 3.483990 7.206132 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064627 1.389799 3.847739 4.481990 17 C 3.535401 3.650812 1.392152 3.571221 4.869754 18 C 3.659336 4.389899 5.858007 4.258092 2.213695 19 C 4.437495 4.369106 2.443041 4.858854 5.813937 20 C 4.709459 4.805667 2.431491 4.633046 6.124048 21 C 4.792728 2.523679 3.431074 5.994747 5.372741 22 C 3.902273 4.468629 6.135051 4.768919 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495273 24 C 4.917638 5.528265 6.988317 5.287382 3.573091 25 C 5.581919 3.463107 3.999901 6.490963 6.154755 26 C 6.146768 6.635939 8.274190 6.575653 4.716037 27 C 5.187957 5.823391 7.003781 5.292713 4.105374 28 C 7.332082 7.776329 9.373386 7.633556 5.959288 29 C 6.545842 7.093187 8.268636 6.555657 5.487093 30 C 7.507945 7.980706 9.375625 7.629166 6.285986 31 C 8.879503 9.308825 10.672502 8.926975 7.694592 32 H 1.090641 2.805694 2.628630 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621308 34 H 2.715229 1.085616 2.893408 4.194196 3.008208 35 H 2.151777 4.155421 3.522549 1.086930 2.716079 36 H 2.163931 4.222453 2.682635 1.088727 3.431713 37 H 2.158014 4.687440 3.996385 1.088487 2.727808 38 H 3.216873 2.425014 2.681651 3.752026 3.734431 39 H 3.712554 3.898039 2.124242 3.552332 4.882932 40 H 5.155589 5.039702 3.415712 5.652006 6.463824 41 H 5.584104 5.719306 3.413944 5.321580 6.972911 42 H 4.942925 2.859631 3.754550 6.230474 5.511266 43 H 4.934082 5.325260 7.128370 5.814111 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009791 45 H 6.334673 6.778927 8.536811 6.902017 4.844266 46 H 4.531229 5.255985 6.165871 4.509365 3.695564 47 H 8.270654 8.661534 10.351792 8.615381 6.853899 48 H 7.004953 7.550271 8.521449 6.865193 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614462 6.742096 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406288 4.185161 6.825056 4.135116 4.807204 22 C 6.627506 7.217572 1.368473 7.980939 8.490260 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881456 7.711498 1.466544 9.225497 9.080077 25 C 4.523830 4.143244 7.337620 5.119454 4.774764 26 C 9.087282 9.062018 2.503305 10.448244 10.429217 27 C 8.077970 7.488726 2.473292 9.367036 8.854520 28 C 10.277131 10.048685 3.768772 11.628327 11.426178 29 C 9.392881 8.650029 3.749521 10.663352 10.002901 30 C 10.419158 9.869244 4.258906 11.731099 11.237895 31 C 11.761232 11.082795 5.685943 13.057169 12.439391 32 H 2.761581 3.824061 4.306196 3.977805 4.789453 33 H 4.117271 4.454049 3.617664 5.440105 5.704796 34 H 2.947996 4.202089 4.637295 4.235028 5.204270 35 H 4.566871 3.786204 4.039152 5.583878 4.947033 36 H 3.394652 2.931279 5.316835 4.169761 3.784818 37 H 4.568020 4.564955 4.303040 5.521100 5.514579 38 H 3.952273 2.851355 4.887850 4.999288 4.159766 39 H 3.342426 1.079659 6.515746 3.859715 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079583 42 H 3.345640 4.694965 7.053573 4.010620 5.209774 43 H 7.539530 8.249242 2.209788 8.884448 9.510191 44 H 5.392087 4.657559 8.076697 5.859171 5.171176 45 H 9.207932 9.452229 2.733506 10.575149 10.796891 46 H 7.318906 6.535580 2.657480 8.560183 7.886805 47 H 11.204517 11.073746 4.641905 12.566117 12.451271 48 H 9.732012 8.733644 4.614225 10.944473 10.048923 21 22 23 24 25 21 C 0.000000 22 C 6.787789 0.000000 23 C 4.762300 8.797956 0.000000 24 C 7.878568 2.532867 9.734269 0.000000 25 C 2.085930 7.652779 5.207255 8.105088 0.000000 26 C 8.906080 3.021468 11.032092 1.398743 9.206092 27 C 8.104323 3.763966 9.682209 1.398494 7.991839 28 C 9.983152 4.400944 12.126402 2.417225 10.079476 29 C 9.272554 4.943519 10.907264 2.417658 8.979523 30 C 10.153688 5.204283 12.074598 2.792577 9.980201 31 C 11.406158 6.607973 13.338686 4.219633 11.089562 32 H 4.768567 4.223062 4.824138 5.677384 5.909250 33 H 3.240421 3.776891 6.089426 4.642003 3.879258 34 H 2.643291 4.396715 5.189317 5.919732 4.126105 35 H 6.313284 4.840974 5.711870 4.818389 6.491318 36 H 5.974597 5.788526 4.304078 6.340360 6.423949 37 H 6.864764 4.694043 5.912775 5.331813 7.509856 38 H 3.744698 5.587414 5.047729 5.585449 3.223564 39 H 4.672182 7.181954 3.363874 7.314759 4.223453 40 H 4.584970 8.497381 2.156069 9.953541 5.815332 41 H 5.640005 9.352903 2.136454 9.738867 5.285548 42 H 1.077141 6.814451 4.892889 8.220876 3.142381 43 H 7.503675 1.076251 9.764928 2.938962 8.436314 44 H 3.126614 8.501064 5.733567 8.715801 1.076988 45 H 9.008682 2.724181 11.278836 2.156086 9.527939 46 H 7.515155 4.023428 8.777848 2.138730 7.299127 47 H 10.822156 5.060447 13.114498 3.397066 10.976583 48 H 9.635567 5.881499 11.055397 3.397676 9.127105 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799900 6.114938 8.060053 7.489071 8.365823 33 H 5.695727 4.976437 6.799535 6.207559 7.024755 34 H 6.917463 6.425220 8.151050 7.736679 8.517244 35 H 6.166098 4.571002 7.090865 5.751056 6.917370 36 H 7.647255 6.265193 8.686715 7.492954 8.623371 37 H 6.512456 5.468199 7.586717 6.707514 7.675713 38 H 6.887046 5.273149 7.747543 6.349430 7.517174 39 H 8.693802 6.913990 9.572502 7.983077 9.260636 40 H 11.119437 10.200972 12.348087 11.524653 12.538530 41 H 11.113133 9.380801 12.035425 10.449400 11.737676 42 H 9.183006 8.602458 10.339687 9.826310 10.637039 43 H 2.913328 4.307047 4.246302 5.305725 5.284607 44 H 9.819675 8.462088 10.591202 9.340996 10.375125 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341707 3.322684 0.000000 34 H 9.886184 2.565255 1.773228 0.000000 35 H 8.152854 3.051508 4.234166 4.681991 0.000000 36 H 9.892030 2.505135 4.715656 4.516774 1.771068 37 H 8.973450 2.479930 4.891425 4.823018 1.768440 38 H 8.687965 4.021713 2.538024 3.479885 3.448038 39 H 10.405947 4.269854 4.487347 4.652023 3.446312 40 H 13.891113 4.515133 6.118416 4.702039 6.468375 41 H 12.874666 5.757676 6.553065 6.206236 5.492544 42 H 11.935924 4.685962 3.633573 2.541753 6.704940 43 H 6.618128 5.157119 4.593356 5.157139 5.899031 44 H 11.396458 6.843621 4.765999 5.174037 7.100774 45 H 4.570972 6.836603 5.865887 6.895615 6.650199 46 H 4.586522 5.539878 4.524778 5.958643 3.686589 47 H 2.666467 8.938908 7.668199 8.969843 8.116802 48 H 2.667199 8.010822 6.718693 8.293229 5.949890 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789101 0.000000 39 H 3.046411 4.599156 2.390661 0.000000 40 H 4.994812 6.192378 5.970175 4.938495 0.000000 41 H 4.430766 6.196507 4.715918 2.495081 4.285203 42 H 6.209640 6.989637 4.556363 5.338328 4.225022 43 H 6.830798 5.667513 6.562440 8.233634 9.334851 44 H 7.100692 8.264437 3.741258 4.581389 6.583570 45 H 7.981666 6.759140 7.385380 9.195628 11.159113 46 H 5.409197 4.819080 4.404608 5.906487 9.444242 47 H 9.681132 8.514723 8.760351 10.623427 13.249256 48 H 7.714076 7.088368 6.465628 7.962707 11.861738 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391721 7.461008 0.000000 44 H 5.482562 4.154860 9.288155 0.000000 45 H 11.553784 9.165640 2.252295 10.219034 0.000000 46 H 8.366566 8.073501 4.772860 7.741917 4.281010 47 H 13.082167 11.133700 4.696177 11.496073 2.449883 48 H 10.389554 10.275542 6.323403 9.379002 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2958038130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2559797474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2796 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000707 -0.000003329 -0.000001832 2 9 0.000000342 -0.000003668 -0.000001195 3 9 0.000000484 -0.000000252 -0.000000778 4 8 -0.000000121 0.000001097 0.000000808 5 7 -0.000000633 -0.000001894 0.000003194 6 7 0.000000314 0.000000388 -0.000001531 7 7 -0.000000881 -0.000000490 0.000003927 8 7 -0.000001148 -0.000002723 0.000005301 9 7 -0.000000164 0.000005384 0.000000836 10 6 0.000000317 0.000000030 -0.000000431 11 6 0.000000383 -0.000000696 -0.000001928 12 6 -0.000000346 -0.000001725 0.000001305 13 6 -0.000000117 -0.000000431 0.000000118 14 6 0.000000812 0.000000930 -0.000003465 15 6 0.000000471 -0.000001189 -0.000001922 16 6 -0.000000038 -0.000002122 -0.000000769 17 6 -0.000000105 0.000001323 -0.000000166 18 6 0.000000199 -0.000000741 -0.000001269 19 6 0.000000868 -0.000001944 -0.000000736 20 6 0.000000042 0.000001407 -0.000000245 21 6 -0.000001104 -0.000002921 0.000003746 22 6 0.000000503 -0.000002491 -0.000001677 23 6 -0.000000334 -0.000000401 -0.000000922 24 6 0.000000248 0.000000717 -0.000000717 25 6 -0.000001389 -0.000000408 0.000005398 26 6 0.000000166 -0.000000003 -0.000000657 27 6 0.000000102 0.000002631 -0.000000615 28 6 0.000000240 0.000001235 -0.000000273 29 6 -0.000000317 0.000003810 -0.000000050 30 6 -0.000000024 0.000003102 0.000000011 31 6 -0.000000629 0.000004512 0.000000587 32 1 0.000000646 -0.000001923 -0.000002622 33 1 -0.000000369 -0.000001687 0.000001823 34 1 -0.000000039 -0.000003424 0.000000645 35 1 0.000000655 0.000002297 -0.000002743 36 1 0.000000876 0.000001380 -0.000003392 37 1 0.000001117 0.000000756 -0.000004663 38 1 -0.000000623 0.000001465 0.000001959 39 1 -0.000000126 0.000002684 0.000000336 40 1 0.000000355 -0.000003335 -0.000001402 41 1 -0.000000061 0.000002698 -0.000000103 42 1 -0.000000465 -0.000004564 0.000002938 43 1 0.000000497 -0.000003491 -0.000001624 44 1 -0.000001508 0.000000319 0.000006347 45 1 0.000000350 -0.000001420 -0.000001265 46 1 0.000000041 0.000003107 -0.000000324 47 1 0.000000071 0.000000715 -0.000000408 48 1 -0.000000266 0.000005289 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000091 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= -2.73D-12 DEPred=-3.31D-11 R= 8.24D-02 Trust test= 8.24D-02 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.09716063D-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: 0.45639 0.54361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 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3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 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 0.000031 0.000004 NO Predicted change in Energy=-3.439438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575608 2.602850 2 9 0 -3.555520 -0.939183 1.736270 3 9 0 -6.925958 -0.954089 -1.501471 4 8 0 -0.782202 0.310122 -1.217515 5 7 0 -2.177655 1.986197 0.806220 6 7 0 1.561671 -1.046291 0.238715 7 7 0 -1.968567 2.726220 -0.303407 8 7 0 -3.789718 3.459427 0.799807 9 7 0 8.652797 0.785419 -1.743771 10 6 0 -1.501964 -0.187026 -0.117410 11 6 0 -0.865046 -1.549579 0.272177 12 6 0 -1.371990 0.812382 1.051558 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773329 -2.476926 -0.936285 15 6 0 0.490029 -1.368827 0.889347 16 6 0 -3.929120 -0.765141 0.447860 17 6 0 -3.408109 -0.224624 -1.795767 18 6 0 2.653994 -0.937607 1.067529 19 6 0 -5.261122 -0.958805 0.142359 20 6 0 -4.735914 -0.409058 -2.155704 21 6 0 -3.272556 2.426773 1.439559 22 6 0 2.394062 -1.187733 2.387601 23 6 0 -5.639509 -0.773207 -1.175254 24 6 0 3.949907 -0.572971 0.485805 25 6 0 -2.960294 3.596857 -0.258822 26 6 0 5.119912 -0.548013 1.251928 27 6 0 4.023257 -0.240624 -0.870644 28 6 0 6.329640 -0.198308 0.684498 29 6 0 5.228521 0.109798 -1.449148 30 6 0 6.390539 0.133383 -0.673016 31 6 0 7.638630 0.493306 -1.263961 32 1 0 -1.521603 -1.989184 1.023960 33 1 0 -0.327882 1.109792 1.131705 34 1 0 -1.694864 0.379530 1.993339 35 1 0 -0.095319 -2.053764 -1.672936 36 1 0 -1.753109 -2.610057 -1.391953 37 1 0 -0.396286 -3.451835 -0.632649 38 1 0 -1.016347 1.248802 -1.307205 39 1 0 -2.679269 0.054690 -2.541716 40 1 0 -5.972494 -1.239926 0.903189 41 1 0 -5.070491 -0.274807 -3.173317 42 1 0 -3.641613 1.975406 2.345263 43 1 0 3.068413 -1.165636 3.226098 44 1 0 -3.080702 4.355173 -1.014046 45 1 0 5.090467 -0.809726 2.300131 46 1 0 3.118764 -0.260742 -1.459930 47 1 0 7.229069 -0.182821 1.282635 48 1 0 5.277250 0.366225 -2.497528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943242 3.364722 6.042938 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074770 4.847742 7 N 5.856310 4.484850 6.289338 2.842637 1.350046 8 N 7.009582 4.503286 5.883113 4.799257 2.183849 9 N 9.330413 12.811243 15.677443 9.461610 11.191202 10 C 3.789589 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546228 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153046 6.363436 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207234 1.352726 3.580032 3.719242 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311114 5.653473 19 C 6.516564 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588565 21 C 5.786599 3.390836 5.781629 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032801 5.785775 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617691 11.062503 5.106272 6.648235 25 C 6.974714 4.991027 6.162937 4.057808 2.083522 26 C 4.695920 8.697743 12.363216 6.455192 7.737917 27 C 4.961597 8.044989 10.990555 4.849338 6.798670 28 C 6.066682 9.968526 13.455874 7.379326 8.784130 29 C 6.276375 9.402480 12.201064 6.018520 7.966116 30 C 6.750103 10.289759 13.386487 7.195549 8.890163 31 C 8.173334 11.677431 14.638258 8.422952 10.142673 32 H 2.790243 2.397229 6.054444 3.295108 4.035031 33 H 3.243326 3.870587 7.397826 2.522839 2.072603 34 H 3.182736 2.295023 6.430909 3.338766 2.055169 35 H 4.383058 4.983770 6.920717 2.503433 5.177221 36 H 4.821979 3.978226 5.432550 3.082294 5.112510 37 H 3.909371 4.680380 7.044871 3.826660 5.900493 38 H 5.133785 4.527407 6.309832 0.971590 2.521696 39 H 6.389516 4.478477 4.487106 2.327577 3.897564 40 H 6.933894 2.574146 2.602535 5.817144 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414550 42 H 5.646901 2.978777 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062244 6.581116 44 H 7.928753 5.984972 6.573572 4.656923 3.121043 45 H 4.426280 8.665321 12.604265 6.936579 7.929347 46 H 4.887388 7.431154 10.068709 3.949961 6.183545 47 H 6.765480 10.820593 14.446830 8.406796 9.665302 48 H 7.096326 9.881648 12.314774 6.193427 8.313523 6 7 8 9 10 6 N 0.000000 7 N 5.195028 0.000000 8 N 7.018097 2.251947 0.000000 9 N 7.587455 10.892875 12.978301 0.000000 10 C 3.201722 2.956233 4.401332 10.330047 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566756 2.419630 3.593833 10.407254 1.543436 13 C 4.633328 3.283987 4.146959 11.748500 1.526391 14 C 2.979861 5.376045 6.881346 10.007336 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501961 4.074036 4.241494 12.865151 2.558287 17 C 5.432584 3.606508 4.522705 12.103237 2.540017 18 C 1.375469 6.055672 7.805576 6.845280 4.386279 19 C 6.824034 4.961757 4.702982 14.149097 3.846347 20 C 6.767488 4.573750 4.959387 13.448199 3.829148 21 C 6.072393 2.197268 1.320271 12.451574 3.520098 22 C 2.308807 6.449270 7.896602 7.754568 4.738725 23 C 7.343764 5.146059 5.023722 14.388277 4.310675 24 C 2.447193 6.821719 8.732733 5.378978 5.498702 25 C 6.500349 1.320424 1.351861 12.040479 4.057646 26 C 3.733090 7.961545 9.779852 4.820117 6.771606 27 C 2.817655 6.710132 8.804735 4.821593 5.576585 28 C 4.863262 8.853759 10.760749 3.501610 7.872560 29 C 4.198954 7.743156 9.879598 3.502703 6.867391 30 C 5.053795 8.759798 10.810615 2.586403 7.918520 31 C 6.446535 9.909934 11.985998 1.159346 9.237309 32 H 3.318469 4.919016 5.906095 10.903081 2.133281 33 H 3.002755 2.713712 4.197052 9.435369 2.149534 34 H 3.964429 3.294982 3.911355 11.009307 2.193959 35 H 2.723055 5.313465 7.082254 9.197582 2.807672 36 H 4.011510 5.450432 6.766848 10.951525 2.749294 37 H 3.221726 6.383482 7.831530 10.053597 3.485251 38 H 3.781997 2.024129 4.125282 9.690081 1.926924 39 H 5.189271 3.556993 4.898072 11.383602 2.705870 40 H 7.565888 5.763473 5.182579 15.000251 4.704875 41 H 7.498181 5.183095 5.600946 13.838219 4.699006 42 H 6.375136 3.221530 2.147717 13.011102 3.913945 43 H 3.347980 7.278401 8.620444 7.726032 5.746744 44 H 7.231656 2.096506 2.143625 12.286197 4.891619 45 H 4.093628 8.313319 9.966660 5.620305 7.049284 46 H 2.434547 6.011691 8.165366 5.639197 4.812372 47 H 5.827070 9.776224 11.615195 3.481900 8.842572 48 H 4.825738 7.930044 10.131645 3.483991 7.206164 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389905 5.858009 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372742 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528279 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146769 6.635934 8.274189 6.575658 4.716039 27 C 5.187958 5.823433 7.003800 5.292692 4.105375 28 C 7.332083 7.776331 9.373389 7.633557 5.959289 29 C 6.545843 7.093229 8.268657 6.555637 5.487094 30 C 7.507947 7.980730 9.375637 7.629156 6.285987 31 C 8.879505 9.308851 10.672516 8.926965 7.694593 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164079 2.621311 34 H 2.715227 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734433 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584105 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511265 43 H 4.934082 5.325257 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334675 6.778902 8.536802 6.902032 4.844268 46 H 4.531229 5.256048 6.165900 4.509331 3.695565 47 H 8.270656 8.661526 10.351790 8.615387 6.853900 48 H 7.004953 7.550328 8.521478 6.865165 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406296 4.185166 6.825061 4.135125 4.807211 22 C 6.627504 7.217571 1.368473 7.980937 8.490260 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711505 1.466544 9.225501 9.080084 25 C 4.523831 4.143242 7.337630 5.119454 4.774762 26 C 9.087280 9.062018 2.503305 10.448242 10.429218 27 C 8.077987 7.488746 2.473293 9.367051 8.854537 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392899 8.650050 3.749521 10.663368 10.002920 30 C 10.419168 9.869257 4.258906 11.731108 11.237907 31 C 11.761244 11.082810 5.685943 13.057180 12.439405 32 H 2.761578 3.824061 4.306196 3.977801 4.789453 33 H 4.117272 4.454049 3.617672 5.440106 5.704797 34 H 2.947995 4.202087 4.637300 4.235028 5.204269 35 H 4.566876 3.786215 4.039143 5.583883 4.947044 36 H 3.394651 2.931277 5.316831 4.169761 3.784817 37 H 4.568013 4.564955 4.303040 5.521093 5.514577 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345653 4.694973 7.053575 4.010634 5.209786 43 H 7.539527 8.249241 2.209788 8.884446 9.510191 44 H 5.392086 4.657555 8.076708 5.859169 5.171171 45 H 9.207923 9.452223 2.733507 10.575140 10.796886 46 H 7.318931 6.535608 2.657481 8.560205 7.886829 47 H 11.204514 11.073747 4.641905 12.566115 12.451272 48 H 9.732037 8.733672 4.614226 10.944496 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878584 2.532867 9.734274 0.000000 25 C 2.085930 7.652776 5.207255 8.105110 0.000000 26 C 8.906070 3.021466 11.032092 1.398743 9.206087 27 C 8.104377 3.763967 9.682224 1.398495 7.991906 28 C 9.983153 4.400942 12.126405 2.417226 10.079484 29 C 9.272611 4.943520 10.907281 2.417658 8.979596 30 C 10.153719 5.204282 12.074609 2.792577 9.980244 31 C 11.406195 6.607972 13.338698 4.219633 11.089613 32 H 4.768568 4.223064 4.824136 5.677384 5.909249 33 H 3.240419 3.776887 6.089427 4.642021 3.879259 34 H 2.643291 4.396712 5.189316 5.919743 4.126104 35 H 6.313293 4.840969 5.711878 4.818377 6.491327 36 H 5.974600 5.788528 4.304078 6.340353 6.423945 37 H 6.864766 4.694050 5.912770 5.331809 7.509857 38 H 3.744704 5.587413 5.047727 5.585465 3.223569 39 H 4.672185 7.181954 3.363874 7.314767 4.223450 40 H 4.584979 8.497379 2.156068 9.953545 5.815332 41 H 5.640011 9.352902 2.136455 9.738873 5.285546 42 H 1.077141 6.814441 4.892903 8.220887 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436310 44 H 3.126614 8.501061 5.733564 8.715825 1.076988 45 H 9.008644 2.724177 11.278830 2.156086 9.527904 46 H 7.515235 4.023431 8.777870 2.138731 7.299225 47 H 10.822141 5.060444 13.114498 3.397066 10.976573 48 H 9.635647 5.881500 11.055421 3.397676 9.127207 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695721 4.976488 6.799538 6.207609 7.024783 34 H 6.917457 6.425255 8.151051 7.736714 8.517264 35 H 6.166097 4.570975 7.090860 5.751031 6.917355 36 H 7.647258 6.265172 8.686714 7.492933 8.623359 37 H 6.512469 5.468169 7.586724 6.707485 7.675702 38 H 6.887045 5.273195 7.747550 6.349477 7.517201 39 H 8.693803 6.914011 9.572508 7.983100 9.260650 40 H 11.119435 10.200986 12.348088 11.524668 12.538539 41 H 11.113134 9.380816 12.035430 10.449418 11.737688 42 H 9.182992 8.602504 10.339683 9.826359 10.637063 43 H 2.913324 4.307049 4.246299 5.305727 5.284606 44 H 9.819671 8.462159 10.591212 9.341076 10.375172 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341738 3.322685 0.000000 34 H 9.886206 2.565253 1.773228 0.000000 35 H 8.152839 3.051509 4.234169 4.681991 0.000000 36 H 9.892017 2.505138 4.715655 4.516772 1.771068 37 H 8.973437 2.479927 4.891428 4.823016 1.768440 38 H 8.687995 4.021712 2.538029 3.479886 3.448042 39 H 10.405963 4.269855 4.487347 4.652021 3.446325 40 H 13.891123 4.515130 6.118417 4.702040 6.468379 41 H 12.874680 5.757676 6.553065 6.206234 5.492556 42 H 11.935953 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593352 5.157135 5.899026 44 H 11.396514 6.843619 4.766000 5.174036 7.100783 45 H 4.570971 6.836607 5.865857 6.895591 6.650207 46 H 4.586521 5.539876 4.524855 5.958694 3.686547 47 H 2.666466 8.938910 7.668190 8.969834 8.116802 48 H 2.667199 8.010820 6.718760 8.293277 5.949856 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046409 4.599160 2.390655 0.000000 40 H 4.994812 6.192369 5.970175 4.938494 0.000000 41 H 4.430765 6.196507 4.715913 2.495081 4.285203 42 H 6.209646 6.989639 4.556368 5.338334 4.225037 43 H 6.830799 5.667519 6.562440 8.233634 9.334850 44 H 7.100686 8.264437 3.741262 4.581383 6.583569 45 H 7.981679 6.759171 7.385363 9.195623 11.159104 46 H 5.409163 4.819029 4.404679 5.906517 9.444263 47 H 9.681137 8.514740 8.760348 10.623428 13.249253 48 H 7.714045 7.088326 6.465692 7.962738 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391720 7.460996 0.000000 44 H 5.482556 4.154861 9.288152 0.000000 45 H 11.553780 9.165599 2.252286 10.218999 0.000000 46 H 8.366588 8.073571 4.772864 7.742019 4.281010 47 H 13.082169 11.133680 4.696172 11.496064 2.449883 48 H 10.389579 10.275612 6.323406 9.379114 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949657040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551416489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3262 2849. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000611 -0.000003404 -0.000002103 2 9 0.000000370 -0.000003683 -0.000000976 3 9 0.000000241 -0.000000291 -0.000000895 4 8 -0.000000183 0.000001426 0.000000620 5 7 -0.000000510 -0.000001951 0.000002920 6 7 0.000000357 0.000000224 -0.000001350 7 7 -0.000001068 -0.000000248 0.000004114 8 7 -0.000001170 -0.000002305 0.000005009 9 7 -0.000000371 0.000005450 0.000000874 10 6 0.000000004 -0.000000372 -0.000000037 11 6 0.000000509 -0.000000662 -0.000001963 12 6 -0.000000269 -0.000001918 0.000001328 13 6 0.000000110 -0.000000332 -0.000000320 14 6 0.000000775 0.000001031 -0.000003290 15 6 0.000000453 -0.000001101 -0.000001824 16 6 0.000000226 -0.000001987 -0.000000794 17 6 -0.000000060 0.000001328 -0.000000034 18 6 0.000000366 -0.000000596 -0.000001269 19 6 0.000000271 -0.000002019 -0.000001006 20 6 0.000000003 0.000001374 -0.000000193 21 6 -0.000000847 -0.000003160 0.000003688 22 6 0.000000507 -0.000002504 -0.000001691 23 6 0.000000219 -0.000000297 -0.000000722 24 6 0.000000146 0.000000668 -0.000000810 25 6 -0.000001341 -0.000000692 0.000005374 26 6 0.000000201 0.000000011 -0.000000876 27 6 -0.000000014 0.000002606 -0.000000328 28 6 0.000000064 0.000001212 -0.000000381 29 6 -0.000000169 0.000003842 0.000000060 30 6 -0.000000094 0.000003138 0.000000113 31 6 -0.000000231 0.000004418 0.000000491 32 1 0.000000702 -0.000001960 -0.000002593 33 1 -0.000000375 -0.000001707 0.000001721 34 1 -0.000000086 -0.000003398 0.000000758 35 1 0.000000618 0.000002316 -0.000002749 36 1 0.000000814 0.000001344 -0.000003443 37 1 0.000001133 0.000000748 -0.000004685 38 1 -0.000000531 0.000001494 0.000001932 39 1 -0.000000162 0.000002636 0.000000339 40 1 0.000000432 -0.000003335 -0.000001339 41 1 -0.000000071 0.000002694 -0.000000023 42 1 -0.000000650 -0.000004594 0.000003146 43 1 0.000000500 -0.000003463 -0.000001625 44 1 -0.000001575 0.000000325 0.000006412 45 1 0.000000342 -0.000001470 -0.000001202 46 1 -0.000000003 0.000003128 -0.000000359 47 1 0.000000074 0.000000698 -0.000000427 48 1 -0.000000267 0.000005337 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000001937 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 0.000000021 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= -3.64D-12 DEPred=-3.44D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.61172363D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001001 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 0.00000 0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00000 -0.00000 -1.01362 D11 1.06095 -0.00000 0.00000 -0.00000 -0.00000 1.06095 D12 3.12926 0.00000 0.00000 -0.00000 -0.00000 3.12926 D13 1.96713 -0.00000 0.00000 -0.00000 -0.00000 1.96713 D14 -2.24148 -0.00000 0.00000 -0.00000 -0.00000 -2.24148 D15 -0.17317 0.00000 0.00000 -0.00000 -0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23542 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 -0.00000 0.00000 0.00000 0.00000 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00000 0.00000 -3.03714 D49 0.10528 0.00000 0.00000 0.00000 0.00000 0.10528 D50 1.18707 0.00000 0.00000 0.00000 0.00000 1.18708 D51 -1.95369 0.00000 0.00000 0.00000 0.00000 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 0.00000 0.00000 0.00000 0.00000 1.84895 D64 -1.28494 0.00000 0.00000 0.00000 0.00000 -1.28493 D65 -2.27319 0.00000 0.00000 0.00000 0.00000 -2.27319 D66 0.87611 0.00000 0.00000 0.00000 0.00000 0.87612 D67 -0.18246 0.00000 0.00000 0.00000 0.00000 -0.18246 D68 2.96684 0.00000 0.00000 0.00000 0.00000 2.96684 D69 0.00612 -0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 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0.00000 0.00000 0.00000 0.00984 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.003940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575616 2.602852 2 9 0 -3.555521 -0.939178 1.736272 3 9 0 -6.925960 -0.954084 -1.501468 4 8 0 -0.782201 0.310115 -1.217517 5 7 0 -2.177649 1.986197 0.806215 6 7 0 1.561670 -1.046294 0.238717 7 7 0 -1.968558 2.726217 -0.303413 8 7 0 -3.789708 3.459431 0.799797 9 7 0 8.652789 0.785438 -1.743770 10 6 0 -1.501963 -0.187030 -0.117410 11 6 0 -0.865048 -1.549583 0.272180 12 6 0 -1.371987 0.812381 1.051556 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773332 -2.476933 -0.936281 15 6 0 0.490028 -1.368832 0.889349 16 6 0 -3.929121 -0.765138 0.447862 17 6 0 -3.408109 -0.224628 -1.795766 18 6 0 2.653993 -0.937611 1.067530 19 6 0 -5.261123 -0.958800 0.142362 20 6 0 -4.735914 -0.409060 -2.155703 21 6 0 -3.272550 2.426776 1.439552 22 6 0 2.394062 -1.187740 2.387602 23 6 0 -5.639509 -0.773204 -1.175252 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960283 3.596857 -0.258831 26 6 0 5.119913 -0.548026 1.251926 27 6 0 4.023250 -0.240608 -0.870638 28 6 0 6.329639 -0.198316 0.684496 29 6 0 5.228513 0.109819 -1.449143 30 6 0 6.390534 0.133392 -0.673015 31 6 0 7.638623 0.493320 -1.263960 32 1 0 -1.521605 -1.989186 1.023964 33 1 0 -0.327878 1.109788 1.131702 34 1 0 -1.694862 0.379532 1.993338 35 1 0 -0.095322 -2.053772 -1.672932 36 1 0 -1.753112 -2.610064 -1.391947 37 1 0 -0.396289 -3.451841 -0.632643 38 1 0 -1.016344 1.248795 -1.307207 39 1 0 -2.679268 0.054683 -2.541716 40 1 0 -5.972495 -1.239917 0.903192 41 1 0 -5.070491 -0.274810 -3.173316 42 1 0 -3.641609 1.975412 2.345256 43 1 0 3.068413 -1.165643 3.226099 44 1 0 -3.080688 4.355171 -1.014057 45 1 0 5.090470 -0.809752 2.300125 46 1 0 3.118755 -0.260717 -1.459922 47 1 0 7.229070 -0.182838 1.282630 48 1 0 5.277239 0.366258 -2.497520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943247 3.364722 6.042939 2.975233 0.000000 6 N 2.557740 5.332896 8.664675 3.074767 4.847737 7 N 5.856314 4.484851 6.289339 2.842636 1.350046 8 N 7.009587 4.503287 5.883112 4.799255 2.183849 9 N 9.330413 12.811238 15.677438 9.461602 11.191185 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123269 6.343114 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153047 6.363437 2.801216 4.992787 15 C 1.744155 4.155520 7.802877 2.979314 4.287147 16 C 5.207236 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311112 5.653468 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348909 4.101441 2.349760 4.126652 4.588566 21 C 5.786605 3.390835 5.781628 4.212138 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785775 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062501 5.106268 6.648226 25 C 6.974719 4.991028 6.162938 4.057806 2.083522 26 C 4.695921 8.697743 12.363216 6.455191 7.737916 27 C 4.961596 8.044983 10.990550 4.849328 6.798650 28 C 6.066682 9.968525 13.455873 7.379324 8.784125 29 C 6.276374 9.402474 12.201059 6.018509 7.966095 30 C 6.750103 10.289756 13.386483 7.195543 8.890149 31 C 8.173335 11.677427 14.638253 8.422945 10.142657 32 H 2.790242 2.397230 6.054444 3.295108 4.035031 33 H 3.243330 3.870587 7.397826 2.522839 2.072604 34 H 3.182741 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983771 6.920717 2.503432 5.177220 36 H 4.821977 3.978227 5.432551 3.082295 5.112511 37 H 3.909367 4.680382 7.044873 3.826660 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521695 39 H 6.389517 4.478477 4.487105 2.327577 3.897565 40 H 6.933896 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646908 2.978776 5.845185 4.862383 2.124133 43 H 2.443596 6.793186 11.058125 6.062245 6.581117 44 H 7.928757 5.984973 6.573573 4.656921 3.121043 45 H 4.426281 8.665324 12.604266 6.936582 7.929354 46 H 4.887387 7.431146 10.068703 3.949945 6.183518 47 H 6.765480 10.820594 14.446830 8.406795 9.665301 48 H 7.096325 9.881640 12.314766 6.193413 8.313496 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892853 12.978278 0.000000 10 C 3.201720 2.956234 4.401332 10.330040 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566751 2.419630 3.593833 10.407242 1.543436 13 C 4.633327 3.283989 4.146959 11.748494 1.526391 14 C 2.979863 5.376045 6.881345 10.007340 2.538722 15 C 1.294515 4.923084 6.452618 8.843351 2.525519 16 C 5.501960 4.074038 4.241494 12.865146 2.558287 17 C 5.432583 3.606510 4.522704 12.103231 2.540017 18 C 1.375468 6.055667 7.805572 6.845280 4.386278 19 C 6.824034 4.961759 4.702982 14.149092 3.846347 20 C 6.767486 4.573752 4.959386 13.448192 3.829148 21 C 6.072388 2.197268 1.320271 12.451555 3.520098 22 C 2.308807 6.449269 7.896603 7.754569 4.738725 23 C 7.343763 5.146060 5.023722 14.388272 4.310674 24 C 2.447193 6.821709 8.732724 5.378978 5.498698 25 C 6.500343 1.320424 1.351861 12.040455 4.057646 26 C 3.733089 7.961542 9.779851 4.820117 6.771605 27 C 2.817655 6.710109 8.804713 4.821593 5.576577 28 C 4.863262 8.853752 10.760743 3.501610 7.872558 29 C 4.198954 7.743130 9.879573 3.502703 6.867383 30 C 5.053795 8.759781 10.810598 2.586403 7.918515 31 C 6.446535 9.909914 11.985978 1.159346 9.237303 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002749 2.713711 4.197053 9.435355 2.149533 34 H 3.964426 3.294983 3.911355 11.009297 2.193960 35 H 2.723057 5.313464 7.082252 9.197586 2.807671 36 H 4.011511 5.450434 6.766849 10.951529 2.749294 37 H 3.221728 6.383481 7.831530 10.053604 3.485251 38 H 3.781992 2.024127 4.125280 9.690068 1.926925 39 H 5.189269 3.556994 4.898071 11.383595 2.705870 40 H 7.565887 5.763474 5.182579 15.000247 4.704875 41 H 7.498180 5.183097 5.600945 13.838213 4.699006 42 H 6.375133 3.221530 2.147717 13.011087 3.913944 43 H 3.347980 7.278400 8.620446 7.726032 5.746745 44 H 7.231649 2.096506 2.143625 12.286170 4.891619 45 H 4.093627 8.313325 9.966669 5.620305 7.049286 46 H 2.434547 6.011659 8.165335 5.639197 4.812360 47 H 5.827069 9.776221 11.615194 3.481900 8.842572 48 H 4.825738 7.930011 10.131611 3.483991 7.206152 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389902 5.858008 4.258089 2.213695 19 C 4.437494 4.369107 2.443041 4.858854 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431078 5.994751 5.372742 22 C 3.902273 4.468626 6.135050 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528273 6.988321 5.287377 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154756 26 C 6.146769 6.635933 8.274188 6.575657 4.716038 27 C 5.187957 5.823418 7.003794 5.292698 4.105375 28 C 7.332083 7.776328 9.373387 7.633557 5.959289 29 C 6.545842 7.093214 8.268650 6.555643 5.487094 30 C 7.507946 7.980720 9.375632 7.629159 6.285986 31 C 8.879504 9.308840 10.672511 8.926968 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621309 34 H 2.715228 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155423 3.522556 1.086930 2.716076 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754557 6.230479 5.511266 43 H 4.934082 5.325257 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782296 7.211628 7.009791 45 H 6.334675 6.778908 8.536804 6.902028 4.844267 46 H 4.531229 5.256027 6.165890 4.509341 3.695565 47 H 8.270655 8.661526 10.351789 8.615386 6.853899 48 H 7.004953 7.550309 8.521468 6.865174 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406296 4.185164 6.825058 4.135124 4.807209 22 C 6.627505 7.217571 1.368473 7.980937 8.490260 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881459 7.711503 1.466544 9.225499 9.080081 25 C 4.523832 4.143242 7.337624 5.119455 4.774763 26 C 9.087280 9.062017 2.503305 10.448242 10.429217 27 C 8.077981 7.488739 2.473292 9.367046 8.854531 28 C 10.277131 10.048687 3.768772 11.628327 11.426180 29 C 9.392893 8.650043 3.749521 10.663362 10.002913 30 C 10.419164 9.869252 4.258906 11.731105 11.237902 31 C 11.761239 11.082804 5.685943 13.057175 12.439400 32 H 2.761579 3.824061 4.306196 3.977803 4.789453 33 H 4.117272 4.454049 3.617668 5.440106 5.704797 34 H 2.947995 4.202087 4.637298 4.235028 5.204269 35 H 4.566876 3.786214 4.039144 5.583883 4.947043 36 H 3.394652 2.931278 5.316832 4.169762 3.784818 37 H 4.568015 4.564956 4.303041 5.521095 5.514578 38 H 3.952273 2.851351 4.887855 4.999287 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345651 4.694972 7.053573 4.010632 5.209783 43 H 7.539528 8.249241 2.209788 8.884446 9.510191 44 H 5.392087 4.657556 8.076703 5.859171 5.171172 45 H 9.207925 9.452224 2.733506 10.575142 10.796887 46 H 7.318923 6.535598 2.657480 8.560198 7.886821 47 H 11.204514 11.073746 4.641905 12.566115 12.451271 48 H 9.732029 8.733663 4.614225 10.944488 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762307 8.797956 0.000000 24 C 7.878576 2.532867 9.734272 0.000000 25 C 2.085930 7.652776 5.207255 8.105100 0.000000 26 C 8.906070 3.021466 11.032092 1.398743 9.206085 27 C 8.104358 3.763967 9.682219 1.398494 7.991882 28 C 9.983148 4.400943 12.126403 2.417226 10.079477 29 C 9.272590 4.943520 10.907275 2.417658 8.979569 30 C 10.153705 5.204282 12.074605 2.792577 9.980226 31 C 11.406179 6.607972 13.338694 4.219633 11.089591 32 H 4.768568 4.223064 4.824137 5.677384 5.909250 33 H 3.240420 3.776887 6.089427 4.642013 3.879259 34 H 2.643291 4.396713 5.189316 5.919739 4.126104 35 H 6.313292 4.840969 5.711878 4.818380 6.491324 36 H 5.974600 5.788527 4.304079 6.340355 6.423946 37 H 6.864766 4.694048 5.912772 5.331812 7.509856 38 H 3.744702 5.587413 5.047727 5.585459 3.223567 39 H 4.672184 7.181954 3.363874 7.314764 4.223450 40 H 4.584978 8.497380 2.156068 9.953544 5.815334 41 H 5.640009 9.352903 2.136454 9.738871 5.285546 42 H 1.077141 6.814444 4.892900 8.220881 3.142381 43 H 7.503669 1.076251 9.764927 2.938961 8.436310 44 H 3.126614 8.501061 5.733566 8.715814 1.076988 45 H 9.008652 2.724178 11.278831 2.156086 9.527911 46 H 7.515208 4.023430 8.777863 2.138731 7.299192 47 H 10.822141 5.060445 13.114497 3.397066 10.976571 48 H 9.635619 5.881500 11.055413 3.397676 9.127171 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695720 4.976470 6.799534 6.207591 7.024771 34 H 6.917457 6.425243 8.151049 7.736702 8.517256 35 H 6.166096 4.570982 7.090861 5.751038 6.917359 36 H 7.647257 6.265177 8.686714 7.492939 8.623363 37 H 6.512467 5.468180 7.586724 6.707496 7.675708 38 H 6.887043 5.273179 7.747546 6.349461 7.517190 39 H 8.693802 6.914004 9.572505 7.983092 9.260645 40 H 11.119435 10.200981 12.348087 11.524663 12.538536 41 H 11.113133 9.380811 12.035427 10.449411 11.737683 42 H 9.182993 8.602487 10.339681 9.826340 10.637052 43 H 2.913325 4.307048 4.246300 5.305726 5.284606 44 H 9.819668 8.462133 10.591203 9.341046 10.375152 45 H 1.080782 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341725 3.322684 0.000000 34 H 9.886197 2.565254 1.773228 0.000000 35 H 8.152843 3.051509 4.234167 4.681991 0.000000 36 H 9.892020 2.505137 4.715655 4.516773 1.771068 37 H 8.973443 2.479928 4.891427 4.823016 1.768440 38 H 8.687984 4.021712 2.538028 3.479886 3.448041 39 H 10.405957 4.269855 4.487347 4.652021 3.446323 40 H 13.891119 4.515131 6.118417 4.702039 6.468380 41 H 12.874674 5.757676 6.553065 6.206234 5.492555 42 H 11.935940 4.685965 3.633569 2.541752 6.704947 43 H 6.618127 5.157120 4.593352 5.157137 5.899026 44 H 11.396490 6.843620 4.766000 5.174036 7.100780 45 H 4.570971 6.836606 5.865863 6.895597 6.650204 46 H 4.586521 5.539877 4.524830 5.958677 3.686559 47 H 2.666466 8.938910 7.668189 8.969835 8.116801 48 H 2.667199 8.010820 6.718737 8.293261 5.949866 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046410 4.599159 2.390655 0.000000 40 H 4.994813 6.192372 5.970175 4.938494 0.000000 41 H 4.430766 6.196508 4.715914 2.495081 4.285203 42 H 6.209645 6.989639 4.556366 5.338332 4.225035 43 H 6.830799 5.667517 6.562440 8.233634 9.334850 44 H 7.100687 8.264437 3.741260 4.581384 6.583571 45 H 7.981675 6.759163 7.385366 9.195624 11.159107 46 H 5.409172 4.819046 4.404656 5.906507 9.444256 47 H 9.681135 8.514738 8.760347 10.623427 13.249253 48 H 7.714053 7.088341 6.465670 7.962728 11.861752 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391720 7.460999 0.000000 44 H 5.482557 4.154861 9.288152 0.000000 45 H 11.553780 9.165609 2.252288 10.219005 0.000000 46 H 8.366580 8.073548 4.772862 7.741984 4.281010 47 H 13.082167 11.133682 4.696173 11.496061 2.449883 48 H 10.389570 10.275587 6.323405 9.379074 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952700801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554460225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2331 2223. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000643 -0.000003379 -0.000002035 2 9 0.000000358 -0.000003657 -0.000001101 3 9 0.000000264 -0.000000289 -0.000000888 4 8 -0.000000189 0.000001379 0.000000635 5 7 -0.000000818 -0.000001813 0.000003091 6 7 0.000000313 0.000000208 -0.000001441 7 7 -0.000000908 -0.000000327 0.000004006 8 7 -0.000001229 -0.000002582 0.000005284 9 7 -0.000000373 0.000005409 0.000000886 10 6 0.000000092 -0.000000275 -0.000000146 11 6 0.000000484 -0.000000703 -0.000001995 12 6 -0.000000293 -0.000001918 0.000001345 13 6 0.000000018 -0.000000382 -0.000000173 14 6 0.000000788 0.000001025 -0.000003336 15 6 0.000000496 -0.000001079 -0.000001813 16 6 0.000000223 -0.000002019 -0.000000753 17 6 -0.000000022 0.000001341 -0.000000043 18 6 0.000000290 -0.000000588 -0.000001294 19 6 0.000000441 -0.000002011 -0.000000904 20 6 0.000000033 0.000001398 -0.000000267 21 6 -0.000000825 -0.000003130 0.000003724 22 6 0.000000458 -0.000002538 -0.000001593 23 6 0.000000055 -0.000000328 -0.000000727 24 6 0.000000222 0.000000702 -0.000000818 25 6 -0.000001259 -0.000000603 0.000005293 26 6 0.000000183 0.000000009 -0.000000787 27 6 0.000000046 0.000002612 -0.000000427 28 6 0.000000087 0.000001229 -0.000000341 29 6 -0.000000196 0.000003825 0.000000036 30 6 -0.000000144 0.000003139 0.000000028 31 6 -0.000000235 0.000004463 0.000000486 32 1 0.000000687 -0.000001960 -0.000002589 33 1 -0.000000377 -0.000001700 0.000001732 34 1 -0.000000073 -0.000003387 0.000000722 35 1 0.000000606 0.000002306 -0.000002727 36 1 0.000000820 0.000001350 -0.000003436 37 1 0.000001128 0.000000750 -0.000004678 38 1 -0.000000534 0.000001465 0.000001944 39 1 -0.000000155 0.000002645 0.000000330 40 1 0.000000418 -0.000003338 -0.000001357 41 1 -0.000000075 0.000002697 -0.000000048 42 1 -0.000000569 -0.000004523 0.000002983 43 1 0.000000507 -0.000003477 -0.000001617 44 1 -0.000001579 0.000000376 0.000006347 45 1 0.000000346 -0.000001451 -0.000001224 46 1 0.000000007 0.000003113 -0.000000348 47 1 0.000000100 0.000000708 -0.000000408 48 1 -0.000000260 0.000005308 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000032 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= -9.55D-12 DEPred=-1.00D-12 R= 9.51D+00 Trust test= 9.51D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.62053288D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003108 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 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0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000031 0.000004 NO Predicted change in Energy=-9.167512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575594 2.602848 2 9 0 -3.555521 -0.939198 1.736264 3 9 0 -6.925957 -0.954095 -1.501478 4 8 0 -0.782204 0.310135 -1.217511 5 7 0 -2.177666 1.986196 0.806231 6 7 0 1.561674 -1.046287 0.238711 7 7 0 -1.968580 2.726225 -0.303393 8 7 0 -3.789732 3.459423 0.799826 9 7 0 8.652810 0.785388 -1.743774 10 6 0 -1.501966 -0.187020 -0.117409 11 6 0 -0.865044 -1.549572 0.272172 12 6 0 -1.371997 0.812384 1.051564 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773323 -2.476915 -0.936294 15 6 0 0.490031 -1.368820 0.889343 16 6 0 -3.929120 -0.765148 0.447856 17 6 0 -3.408110 -0.224614 -1.795767 18 6 0 2.653996 -0.937601 1.067526 19 6 0 -5.261121 -0.958815 0.142353 20 6 0 -4.735914 -0.409051 -2.155706 21 6 0 -3.272567 2.426767 1.439574 22 6 0 2.394062 -1.187722 2.387598 23 6 0 -5.639508 -0.773210 -1.175259 24 6 0 3.949911 -0.572971 0.485802 25 6 0 -2.960309 3.596859 -0.258803 26 6 0 5.119910 -0.547982 1.251934 27 6 0 4.023269 -0.240661 -0.870655 28 6 0 6.329639 -0.198286 0.684504 29 6 0 5.228536 0.109753 -1.449160 30 6 0 6.390547 0.133368 -0.673019 31 6 0 7.638640 0.493283 -1.263964 32 1 0 -1.521600 -1.989183 1.023953 33 1 0 -0.327890 1.109797 1.131715 34 1 0 -1.694871 0.379525 1.993342 35 1 0 -0.095310 -2.053749 -1.672940 36 1 0 -1.753101 -2.610043 -1.391965 37 1 0 -0.396281 -3.451825 -0.632661 38 1 0 -1.016353 1.248814 -1.307198 39 1 0 -2.679271 0.054709 -2.541714 40 1 0 -5.972492 -1.239944 0.903180 41 1 0 -5.070490 -0.274794 -3.173318 42 1 0 -3.641621 1.975395 2.345276 43 1 0 3.068413 -1.165625 3.226096 44 1 0 -3.080720 4.355177 -1.014024 45 1 0 5.090458 -0.809664 2.300144 46 1 0 3.118782 -0.260802 -1.459948 47 1 0 7.229063 -0.182774 1.282648 48 1 0 5.277271 0.366150 -2.497547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719016 4.673653 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943233 3.364725 6.042938 2.975236 0.000000 6 N 2.557741 5.332899 8.664677 3.074773 4.847751 7 N 5.856301 4.484852 6.289335 2.842638 1.350046 8 N 7.009572 4.503291 5.883115 4.799259 2.183849 9 N 9.330413 12.811253 15.677451 9.461623 11.191232 10 C 3.789585 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123266 6.343114 2.384226 3.809181 12 C 3.546220 2.881775 6.362778 2.397668 1.444689 13 C 4.969322 2.361899 4.123732 2.411029 2.823629 14 C 3.953797 4.153043 6.363436 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311115 5.653479 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349761 4.126653 4.588564 21 C 5.786590 3.390841 5.781632 4.212142 1.339416 22 C 1.711089 5.990287 10.101596 5.032798 5.785773 23 C 7.458876 3.584344 1.339436 4.976828 4.850256 24 C 3.972557 7.617695 11.062505 5.106277 6.648248 25 C 6.974705 4.991030 6.162936 4.057810 2.083522 26 C 4.695919 8.697742 12.363216 6.455190 7.737914 27 C 4.961598 8.045001 10.990563 4.849356 6.798708 28 C 6.066681 9.968527 13.455876 7.379327 8.784134 29 C 6.276376 9.402493 12.201074 6.018539 7.966156 30 C 6.750103 10.289767 13.386493 7.195559 8.890187 31 C 8.173334 11.677440 14.638265 8.422964 10.142700 32 H 2.790245 2.397226 6.054443 3.295108 4.035030 33 H 3.243315 3.870589 7.397826 2.522841 2.072603 34 H 3.182728 2.295024 6.430907 3.338766 2.055168 35 H 4.383059 4.983769 6.920720 2.503435 5.177225 36 H 4.821983 3.978223 5.432549 3.082291 5.112508 37 H 3.909379 4.680373 7.044867 3.826661 5.900493 38 H 5.133779 4.527409 6.309831 0.971590 2.521698 39 H 6.389514 4.478477 4.487106 2.327577 3.897562 40 H 6.933892 2.574146 2.602534 5.817144 4.981776 41 H 8.296692 5.180788 2.588292 4.749392 5.414548 42 H 5.646891 2.978784 5.845193 4.862387 2.124133 43 H 2.443595 6.793185 11.058125 6.062241 6.581114 44 H 7.928743 5.984975 6.573570 4.656925 3.121042 45 H 4.426279 8.665315 12.604261 6.936570 7.929327 46 H 4.887390 7.431171 10.068721 3.949992 6.183601 47 H 6.765478 10.820591 14.446830 8.406793 9.665297 48 H 7.096327 9.881665 12.314787 6.193454 8.313578 6 7 8 9 10 6 N 0.000000 7 N 5.195037 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587456 10.892910 12.978337 0.000000 10 C 3.201726 2.956232 4.401334 10.330059 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566764 2.419629 3.593833 10.407276 1.543436 13 C 4.633331 3.283985 4.146961 11.748510 1.526391 14 C 2.979856 5.376045 6.881347 10.007328 2.538723 15 C 1.294515 4.923086 6.452620 8.843352 2.525520 16 C 5.501963 4.074036 4.241498 12.865161 2.558287 17 C 5.432587 3.606504 4.522705 12.103248 2.540017 18 C 1.375469 6.055679 7.805583 6.845280 4.386281 19 C 6.824035 4.961756 4.702986 14.149105 3.846347 20 C 6.767490 4.573746 4.959387 13.448208 3.829148 21 C 6.072401 2.197268 1.320271 12.451604 3.520100 22 C 2.308807 6.449268 7.896599 7.754568 4.738723 23 C 7.343766 5.146057 5.023725 14.388286 4.310675 24 C 2.447194 6.821734 8.732748 5.378978 5.498707 25 C 6.500358 1.320424 1.351861 12.040517 4.057647 26 C 3.733091 7.961543 9.779847 4.820117 6.771605 27 C 2.817655 6.710176 8.804778 4.821593 5.576601 28 C 4.863264 8.853765 10.760753 3.501609 7.872562 29 C 4.198954 7.743203 9.879645 3.502704 6.867408 30 C 5.053796 8.759825 10.810643 2.586403 7.918529 31 C 6.446536 9.909965 11.986030 1.159346 9.237320 32 H 3.318469 4.919015 5.906095 10.903081 2.133281 33 H 3.002766 2.713713 4.197052 9.435394 2.149534 34 H 3.964436 3.294982 3.911354 11.009326 2.193959 35 H 2.723048 5.313469 7.082259 9.197572 2.807675 36 H 4.011505 5.450429 6.766848 10.951517 2.749292 37 H 3.221722 6.383482 7.831531 10.053586 3.485251 38 H 3.782003 2.024130 4.125285 9.690102 1.926924 39 H 5.189274 3.556987 4.898070 11.383613 2.705870 40 H 7.565889 5.763473 5.182583 15.000260 4.704876 41 H 7.498183 5.183091 5.600946 13.838228 4.699006 42 H 6.375143 3.221530 2.147717 13.011129 3.913946 43 H 3.347980 7.278398 8.620441 7.726031 5.746743 44 H 7.231665 2.096506 2.143625 12.286239 4.891619 45 H 4.093630 8.313298 9.966636 5.620304 7.049276 46 H 2.434546 6.011755 8.165428 5.639197 4.812397 47 H 5.827071 9.776219 11.615187 3.481899 8.842570 48 H 4.825738 7.930109 10.131711 3.483992 7.206185 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847736 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389911 5.858011 4.258086 2.213695 19 C 4.437492 4.369107 2.443040 4.858851 5.813935 20 C 4.709460 4.805666 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431081 5.994753 5.372743 22 C 3.902273 4.468625 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161344 6.495273 24 C 4.917639 5.528290 6.988328 5.287371 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635932 8.274188 6.575661 4.716039 27 C 5.187958 5.823463 7.003813 5.292677 4.105376 28 C 7.332084 7.776335 9.373390 7.633558 5.959290 29 C 6.545843 7.093260 8.268671 6.555623 5.487095 30 C 7.507947 7.980747 9.375645 7.629149 6.285987 31 C 8.879505 9.308870 10.672525 8.926957 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715227 1.085615 2.893405 4.194194 3.008208 35 H 2.151778 4.155426 3.522560 1.086930 2.716073 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996381 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712558 3.898035 2.124242 3.552341 4.882935 40 H 5.155586 5.039705 3.415712 5.652001 6.463822 41 H 5.584106 5.719304 3.413945 5.321585 6.972912 42 H 4.942928 2.859630 3.754562 6.230481 5.511266 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334677 6.778887 8.536796 6.902042 4.844269 46 H 4.531229 5.256092 6.165919 4.509307 3.695566 47 H 8.270657 8.661522 10.351789 8.615391 6.853901 48 H 7.004953 7.550369 8.521496 6.865145 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742101 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185166 6.825068 4.135129 4.807212 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881465 7.711509 1.466544 9.225504 9.080087 25 C 4.523833 4.143240 7.337636 5.119456 4.774760 26 C 9.087279 9.062018 2.503306 10.448241 10.429217 27 C 8.077998 7.488757 2.473293 9.367060 8.854547 28 C 10.277134 10.048692 3.768772 11.628329 11.426184 29 C 9.392911 8.650063 3.749522 10.663378 10.002931 30 C 10.419176 9.869265 4.258906 11.731115 11.237914 31 C 11.761252 11.082819 5.685943 13.057187 12.439413 32 H 2.761576 3.824062 4.306196 3.977800 4.789454 33 H 4.117273 4.454050 3.617680 5.440106 5.704797 34 H 2.947995 4.202085 4.637306 4.235027 5.204267 35 H 4.566877 3.786221 4.039137 5.583884 4.947049 36 H 3.394648 2.931277 5.316829 4.169758 3.784817 37 H 4.568008 4.564956 4.303039 5.521087 5.514576 38 H 3.952274 2.851349 4.887861 4.999287 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345659 4.694976 7.053580 4.010640 5.209789 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657552 8.076715 5.859170 5.171168 45 H 9.207917 9.452218 2.733507 10.575135 10.796883 46 H 7.318948 6.535625 2.657481 8.560219 7.886843 47 H 11.204512 11.073746 4.641905 12.566113 12.451272 48 H 9.732054 8.733690 4.614226 10.944510 10.048964 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878597 2.532867 9.734278 0.000000 25 C 2.085930 7.652774 5.207254 8.105125 0.000000 26 C 8.906066 3.021464 11.032092 1.398743 9.206084 27 C 8.104416 3.763968 9.682234 1.398495 7.991952 28 C 9.983156 4.400941 12.126407 2.417226 10.079489 29 C 9.272653 4.943521 10.907292 2.417659 8.979646 30 C 10.153743 5.204282 12.074616 2.792577 9.980274 31 C 11.406223 6.607972 13.338706 4.219633 11.089647 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240418 3.776885 6.089427 4.642035 3.879259 34 H 2.643290 4.396712 5.189315 5.919754 4.126104 35 H 6.313298 4.840966 5.711882 4.818370 6.491331 36 H 5.974600 5.788528 4.304076 6.340348 6.423943 37 H 6.864766 4.694054 5.912767 5.331805 7.509857 38 H 3.744707 5.587411 5.047727 5.585474 3.223572 39 H 4.672185 7.181953 3.363874 7.314771 4.223446 40 H 4.584984 8.497379 2.156068 9.953549 5.815335 41 H 5.640012 9.352902 2.136455 9.738876 5.285543 42 H 1.077141 6.814438 4.892908 8.220898 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501059 5.733563 8.715841 1.076988 45 H 9.008621 2.724174 11.278826 2.156086 9.527880 46 H 7.515291 4.023433 8.777884 2.138731 7.299291 47 H 10.822134 5.060442 13.114497 3.397066 10.976567 48 H 9.635704 5.881502 11.055435 3.397677 9.127277 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695718 4.976526 6.799543 6.207647 7.024805 34 H 6.917456 6.425281 8.151055 7.736741 8.517280 35 H 6.166097 4.570957 7.090858 5.751014 6.917345 36 H 7.647260 6.265157 8.686714 7.492918 8.623352 37 H 6.512478 5.468148 7.586728 6.707464 7.675694 38 H 6.887043 5.273225 7.747553 6.349508 7.517218 39 H 8.693803 6.914023 9.572510 7.983114 9.260658 40 H 11.119434 10.200995 12.348089 11.524678 12.538545 41 H 11.113134 9.380825 12.035431 10.449428 11.737694 42 H 9.182987 8.602538 10.339685 9.826395 10.637084 43 H 2.913321 4.307050 4.246297 5.305728 5.284606 44 H 9.819667 8.462207 10.591217 9.341129 10.375204 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341761 3.322684 0.000000 34 H 9.886224 2.565251 1.773227 0.000000 35 H 8.152829 3.051509 4.234172 4.681991 0.000000 36 H 9.892008 2.505139 4.715655 4.516770 1.771068 37 H 8.973426 2.479926 4.891431 4.823014 1.768440 38 H 8.688015 4.021712 2.538032 3.479887 3.448044 39 H 10.405973 4.269857 4.487347 4.652019 3.446333 40 H 13.891131 4.515129 6.118418 4.702040 6.468380 41 H 12.874687 5.757677 6.553065 6.206232 5.492562 42 H 11.935978 4.685964 3.633566 2.541750 6.704952 43 H 6.618127 5.157121 4.593348 5.157135 5.899023 44 H 11.396551 6.843619 4.766001 5.174035 7.100787 45 H 4.570971 6.836610 5.865837 6.895577 6.650213 46 H 4.586521 5.539874 4.524910 5.958732 3.686518 47 H 2.666466 8.938912 7.668186 8.969831 8.116804 48 H 2.667199 8.010818 6.718809 8.293313 5.949834 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789102 0.000000 39 H 3.046410 4.599163 2.390651 0.000000 40 H 4.994809 6.192362 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715911 2.495081 4.285203 42 H 6.209647 6.989639 4.556371 5.338335 4.225045 43 H 6.830800 5.667523 6.562437 8.233633 9.334850 44 H 7.100684 8.264438 3.741264 4.581378 6.583571 45 H 7.981688 6.759191 7.385349 9.195619 11.159100 46 H 5.409140 4.818994 4.404726 5.906536 9.444276 47 H 9.681140 8.514751 8.760345 10.623428 13.249252 48 H 7.714025 7.088295 6.465735 7.962757 11.861773 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482551 4.154861 9.288149 0.000000 45 H 11.553776 9.165576 2.252279 10.218974 0.000000 46 H 8.366601 8.073621 4.772867 7.742088 4.281010 47 H 13.082168 11.133672 4.696169 11.496058 2.449882 48 H 10.389593 10.275663 6.323408 9.379189 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943940416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545699924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2142 1027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000553 -0.000003452 -0.000002256 2 9 0.000000366 -0.000003682 -0.000000871 3 9 0.000000092 -0.000000310 -0.000000962 4 8 -0.000000239 0.000001626 0.000000532 5 7 -0.000000538 -0.000001889 0.000002780 6 7 0.000000372 0.000000147 -0.000001264 7 7 -0.000001191 -0.000000134 0.000004221 8 7 -0.000001251 -0.000002107 0.000005019 9 7 -0.000000537 0.000005462 0.000000922 10 6 -0.000000166 -0.000000577 0.000000183 11 6 0.000000585 -0.000000630 -0.000002024 12 6 -0.000000222 -0.000002054 0.000001373 13 6 0.000000198 -0.000000291 -0.000000575 14 6 0.000000777 0.000001101 -0.000003212 15 6 0.000000468 -0.000001057 -0.000001755 16 6 0.000000407 -0.000001900 -0.000000817 17 6 -0.000000001 0.000001334 0.000000082 18 6 0.000000456 -0.000000526 -0.000001307 19 6 -0.000000037 -0.000002067 -0.000001113 20 6 0.000000005 0.000001363 -0.000000195 21 6 -0.000000662 -0.000003358 0.000003659 22 6 0.000000506 -0.000002509 -0.000001658 23 6 0.000000490 -0.000000248 -0.000000622 24 6 0.000000142 0.000000646 -0.000000847 25 6 -0.000001168 -0.000000887 0.000005230 26 6 0.000000138 0.000000006 -0.000000988 27 6 -0.000000119 0.000002568 -0.000000127 28 6 -0.000000070 0.000001159 -0.000000273 29 6 -0.000000207 0.000003859 0.000000035 30 6 -0.000000209 0.000003155 0.000000168 31 6 0.000000252 0.000004445 0.000000315 32 1 0.000000725 -0.000001990 -0.000002559 33 1 -0.000000384 -0.000001721 0.000001659 34 1 -0.000000095 -0.000003368 0.000000793 35 1 0.000000578 0.000002316 -0.000002731 36 1 0.000000778 0.000001323 -0.000003468 37 1 0.000001144 0.000000739 -0.000004694 38 1 -0.000000466 0.000001484 0.000001920 39 1 -0.000000189 0.000002603 0.000000339 40 1 0.000000465 -0.000003335 -0.000001305 41 1 -0.000000083 0.000002689 0.000000019 42 1 -0.000000740 -0.000004577 0.000003214 43 1 0.000000498 -0.000003446 -0.000001631 44 1 -0.000001634 0.000000367 0.000006425 45 1 0.000000351 -0.000001496 -0.000001201 46 1 -0.000000018 0.000003147 -0.000000375 47 1 0.000000124 0.000000691 -0.000000439 48 1 -0.000000245 0.000005378 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006425 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000073 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= 4.59D-11 DEPred=-9.17D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.46784030D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006271 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.752081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575641 2.602854 2 9 0 -3.555520 -0.939156 1.736280 3 9 0 -6.925963 -0.954072 -1.501456 4 8 0 -0.782198 0.310094 -1.217524 5 7 0 -2.177630 1.986197 0.806197 6 7 0 1.561665 -1.046301 0.238723 7 7 0 -1.968535 2.726210 -0.303435 8 7 0 -3.789682 3.459440 0.799769 9 7 0 8.652768 0.785491 -1.743764 10 6 0 -1.501961 -0.187041 -0.117411 11 6 0 -0.865051 -1.549594 0.272186 12 6 0 -1.371975 0.812378 1.051546 13 6 0 -2.968242 -0.396576 -0.486169 14 6 0 -0.773342 -2.476952 -0.936268 15 6 0 0.490025 -1.368845 0.889354 16 6 0 -3.929121 -0.765126 0.447868 17 6 0 -3.408108 -0.224643 -1.795766 18 6 0 2.653990 -0.937622 1.067535 19 6 0 -5.261125 -0.958783 0.142372 20 6 0 -4.735915 -0.409070 -2.155698 21 6 0 -3.272530 2.426786 1.439530 22 6 0 2.394061 -1.187761 2.387605 23 6 0 -5.639511 -0.773198 -1.175242 24 6 0 3.949898 -0.572973 0.485811 25 6 0 -2.960255 3.596854 -0.258860 26 6 0 5.119915 -0.548068 1.251918 27 6 0 4.023231 -0.240555 -0.870621 28 6 0 6.329637 -0.198346 0.684489 29 6 0 5.228491 0.109885 -1.449125 30 6 0 6.390520 0.133418 -0.673009 31 6 0 7.638606 0.493360 -1.263954 32 1 0 -1.521610 -1.989189 1.023974 33 1 0 -0.327865 1.109779 1.131687 34 1 0 -1.694851 0.379539 1.993333 35 1 0 -0.095336 -2.053796 -1.672926 36 1 0 -1.753124 -2.610087 -1.391929 37 1 0 -0.396297 -3.451859 -0.632626 38 1 0 -1.016334 1.248775 -1.307219 39 1 0 -2.679266 0.054655 -2.541719 40 1 0 -5.972497 -1.239888 0.903207 41 1 0 -5.070493 -0.274828 -3.173312 42 1 0 -3.641593 1.975430 2.345237 43 1 0 3.068413 -1.165665 3.226102 44 1 0 -3.080657 4.355164 -1.014091 45 1 0 5.090482 -0.809840 2.300106 46 1 0 3.118729 -0.260633 -1.459895 47 1 0 7.229076 -0.182900 1.282613 48 1 0 5.277206 0.366368 -2.497492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429472 0.000000 3 F 8.719020 4.673654 0.000000 4 O 4.524694 4.239917 6.278900 0.000000 5 N 4.943262 3.364718 6.042939 2.975231 0.000000 6 N 2.557740 5.332893 8.664674 3.074761 4.847722 7 N 5.856329 4.484849 6.289343 2.842634 1.350046 8 N 7.009603 4.503280 5.883110 4.799251 2.183849 9 N 9.330414 12.811223 15.677426 9.461582 11.191136 10 C 3.789598 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123272 6.343115 2.384227 3.809180 12 C 3.546245 2.881770 6.362779 2.397666 1.444690 13 C 4.969331 2.361899 4.123732 2.411027 2.823630 14 C 3.953785 4.153053 6.363439 2.801216 4.992786 15 C 1.744154 4.155521 7.802877 2.979316 4.287144 16 C 5.207240 1.352726 3.580033 3.719241 3.281143 17 C 6.196134 3.606606 3.604718 2.741479 3.629339 18 C 2.534165 6.245418 9.918442 4.311111 5.653457 19 C 6.516569 2.334526 2.339633 4.849758 4.315265 20 C 7.348911 4.101441 2.349760 4.126650 4.588567 21 C 5.786620 3.390828 5.781625 4.212134 1.339416 22 C 1.711089 5.990288 10.101597 5.032807 5.785778 23 C 7.458880 3.584344 1.339437 4.976826 4.850256 24 C 3.972556 7.617681 11.062496 5.106260 6.648203 25 C 6.974734 4.991023 6.162939 4.057802 2.083522 26 C 4.695922 8.697743 12.363215 6.455194 7.737915 27 C 4.961594 8.044964 10.990538 4.849300 6.798590 28 C 6.066683 9.968521 13.455870 7.379321 8.784113 29 C 6.276373 9.402454 12.201045 6.018480 7.966031 30 C 6.750103 10.289743 13.386474 7.195526 8.890109 31 C 8.173335 11.677413 14.638243 8.422927 10.142613 32 H 2.790238 2.397236 6.054445 3.295109 4.035032 33 H 3.243347 3.870585 7.397826 2.522836 2.072604 34 H 3.182754 2.295021 6.430910 3.338766 2.055169 35 H 4.383056 4.983772 6.920713 2.503428 5.177215 36 H 4.821969 3.978232 5.432554 3.082300 5.112513 37 H 3.909353 4.680393 7.044880 3.826658 5.900492 38 H 5.133798 4.527405 6.309832 0.971590 2.521691 39 H 6.389520 4.478477 4.487105 2.327576 3.897568 40 H 6.933898 2.574146 2.602536 5.817143 4.981772 41 H 8.296696 5.180788 2.588290 4.749390 5.414553 42 H 5.646924 2.978767 5.845179 4.862380 2.124134 43 H 2.443597 6.793186 11.058125 6.062250 6.581120 44 H 7.928772 5.984970 6.573576 4.656918 3.121043 45 H 4.426283 8.665332 12.604271 6.936595 7.929379 46 H 4.887384 7.431119 10.068686 3.949900 6.183433 47 H 6.765482 10.820594 14.446830 8.406797 9.665303 48 H 7.096323 9.881614 12.314747 6.193373 8.313411 6 7 8 9 10 6 N 0.000000 7 N 5.195005 0.000000 8 N 7.018076 2.251947 0.000000 9 N 7.587454 10.892796 12.978218 0.000000 10 C 3.201713 2.956235 4.401330 10.330023 0.000000 11 C 2.478584 4.453258 5.824279 10.005277 1.553702 12 C 3.566737 2.419631 3.593833 10.407207 1.543436 13 C 4.633322 3.283991 4.146958 11.748477 1.526391 14 C 2.979870 5.376045 6.881343 10.007354 2.538722 15 C 1.294515 4.923082 6.452616 8.843351 2.525519 16 C 5.501957 4.074038 4.241490 12.865131 2.558286 17 C 5.432578 3.606515 4.522705 12.103215 2.540016 18 C 1.375468 6.055655 7.805560 6.845280 4.386274 19 C 6.824032 4.961760 4.702978 14.149078 3.846347 20 C 6.767483 4.573757 4.959386 13.448178 3.829147 21 C 6.072373 2.197268 1.320271 12.451504 3.520096 22 C 2.308807 6.449272 7.896606 7.754570 4.738727 23 C 7.343761 5.146064 5.023720 14.388258 4.310674 24 C 2.447192 6.821683 8.732698 5.378979 5.498689 25 C 6.500326 1.320424 1.351861 12.040391 4.057646 26 C 3.733087 7.961541 9.779851 4.820119 6.771606 27 C 2.817654 6.710041 8.804645 4.821594 5.576552 28 C 4.863260 8.853738 10.760730 3.501612 7.872554 29 C 4.198953 7.743057 9.879498 3.502704 6.867358 30 C 5.053793 8.759734 10.810551 2.586404 7.918500 31 C 6.446534 9.909862 11.985923 1.159346 9.237287 32 H 3.318470 4.919019 5.906097 10.903082 2.133281 33 H 3.002730 2.713710 4.197053 9.435314 2.149532 34 H 3.964414 3.294983 3.911356 11.009265 2.193961 35 H 2.723068 5.313458 7.082245 9.197603 2.807668 36 H 4.011518 5.450439 6.766850 10.951545 2.749297 37 H 3.221735 6.383481 7.831530 10.053624 3.485251 38 H 3.781982 2.024124 4.125275 9.690033 1.926925 39 H 5.189264 3.557002 4.898074 11.383578 2.705870 40 H 7.565885 5.763474 5.182573 15.000234 4.704875 41 H 7.498178 5.183104 5.600947 13.838200 4.699005 42 H 6.375120 3.221530 2.147717 13.011041 3.913942 43 H 3.347980 7.278404 8.620450 7.726034 5.746747 44 H 7.231633 2.096507 2.143624 12.286100 4.891619 45 H 4.093624 8.313350 9.966699 5.620307 7.049296 46 H 2.434548 6.011562 8.165242 5.639197 4.812323 47 H 5.827067 9.776222 11.615198 3.481902 8.842573 48 H 4.825738 7.929912 10.131510 3.483990 7.206119 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889660 3.057474 0.000000 15 C 1.499933 2.872470 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389799 3.847743 4.481990 17 C 3.535400 3.650813 1.392152 3.571222 4.869754 18 C 3.659336 4.389892 5.858005 4.258094 2.213695 19 C 4.437496 4.369106 2.443041 4.858858 5.813937 20 C 4.709458 4.805668 2.431491 4.633048 6.124048 21 C 4.792728 2.523679 3.431076 5.994749 5.372739 22 C 3.902273 4.468628 6.135051 4.768918 2.429588 23 C 5.049090 5.067988 2.784303 5.161346 6.495273 24 C 4.917638 5.528253 6.988314 5.287385 3.573091 25 C 5.581919 3.463107 3.999902 6.490963 6.154754 26 C 6.146767 6.635932 8.274188 6.575654 4.716037 27 C 5.187957 5.823371 7.003774 5.292720 4.105374 28 C 7.332081 7.776319 9.373383 7.633558 5.959288 29 C 6.545841 7.093166 8.268629 6.555665 5.487093 30 C 7.507945 7.980690 9.375619 7.629171 6.285985 31 C 8.879504 9.308807 10.672496 8.926982 7.694593 32 H 1.090641 2.805695 2.628630 2.154151 2.109413 33 H 2.845975 1.088594 3.443567 4.164076 2.621306 34 H 2.715229 1.085616 2.893408 4.194197 3.008205 35 H 2.151777 4.155420 3.522551 1.086930 2.716079 36 H 2.163931 4.222453 2.682638 1.088727 3.431713 37 H 2.158014 4.687440 3.996386 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752025 3.734432 39 H 3.712553 3.898040 2.124242 3.552331 4.882932 40 H 5.155590 5.039703 3.415712 5.652010 6.463824 41 H 5.584104 5.719307 3.413944 5.321581 6.972911 42 H 4.942926 2.859631 3.754553 6.230477 5.511264 43 H 4.934082 5.325260 7.128370 5.814110 3.485650 44 H 6.436581 4.442723 4.782298 7.211628 7.009789 45 H 6.334672 6.778927 8.536812 6.902014 4.844266 46 H 4.531228 5.255960 6.165861 4.509375 3.695563 47 H 8.270654 8.661527 10.351790 8.615381 6.853898 48 H 7.004952 7.550246 8.521440 6.865203 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614460 6.742096 0.000000 19 C 1.380241 2.780110 7.969028 0.000000 20 C 2.748864 1.388033 8.079560 2.420570 0.000000 21 C 3.406290 4.185164 6.825047 4.135119 4.807208 22 C 6.627505 7.217572 1.368473 7.980938 8.490260 23 C 2.357963 2.380152 8.592976 1.383375 1.382161 24 C 7.881453 7.711496 1.466544 9.225494 9.080076 25 C 4.523830 4.143246 7.337612 5.119454 4.774766 26 C 9.087280 9.062017 2.503305 10.448242 10.429216 27 C 8.077963 7.488721 2.473292 9.367031 8.854516 28 C 10.277127 10.048683 3.768772 11.628324 11.426177 29 C 9.392874 8.650023 3.749521 10.663346 10.002896 30 C 10.419152 9.869240 4.258906 11.731094 11.237892 31 C 11.761226 11.082791 5.685944 13.057164 12.439388 32 H 2.761582 3.824059 4.306196 3.977805 4.789452 33 H 4.117271 4.454049 3.617654 5.440105 5.704797 34 H 2.947996 4.202089 4.637288 4.235029 5.204271 35 H 4.566875 3.786205 4.039153 5.583882 4.947036 36 H 3.394657 2.931279 5.316837 4.169767 3.784819 37 H 4.568023 4.564955 4.303043 5.521105 5.514580 38 H 3.952272 2.851354 4.887849 4.999287 4.159766 39 H 3.342426 1.079659 6.515746 3.859715 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079583 42 H 3.345643 4.694969 7.053564 4.010623 5.209779 43 H 7.539529 8.249242 2.209788 8.884446 9.510191 44 H 5.392086 4.657561 8.076690 5.859171 5.171178 45 H 9.207932 9.452230 2.733506 10.575148 10.796892 46 H 7.318898 6.535572 2.657479 8.560177 7.886799 47 H 11.204514 11.073745 4.641905 12.566116 12.451271 48 H 9.732003 8.733636 4.614225 10.944466 10.048917 21 22 23 24 25 21 C 0.000000 22 C 6.787787 0.000000 23 C 4.762304 8.797956 0.000000 24 C 7.878553 2.532867 9.734267 0.000000 25 C 2.085930 7.652779 5.207256 8.105073 0.000000 26 C 8.906070 3.021469 11.032091 1.398742 9.206084 27 C 8.104297 3.763965 9.682205 1.398494 7.991811 28 C 9.983137 4.400944 12.126400 2.417225 10.079462 29 C 9.272524 4.943519 10.907259 2.417658 8.979490 30 C 10.153664 5.204283 12.074595 2.792577 9.980176 31 C 11.406132 6.607973 13.338682 4.219634 11.089534 32 H 4.768569 4.223062 4.824137 5.677384 5.909251 33 H 3.240421 3.776890 6.089426 4.641989 3.879258 34 H 2.643291 4.396713 5.189317 5.919721 4.126105 35 H 6.313285 4.840974 5.711874 4.818392 6.491317 36 H 5.974600 5.788526 4.304082 6.340363 6.423949 37 H 6.864766 4.694042 5.912778 5.331819 7.509856 38 H 3.744697 5.587417 5.047728 5.585444 3.223563 39 H 4.672186 7.181955 3.363874 7.314757 4.223455 40 H 4.584972 8.497379 2.156069 9.953538 5.815331 41 H 5.640009 9.352903 2.136454 9.738866 5.285551 42 H 1.077142 6.814447 4.892893 8.220861 3.142381 43 H 7.503673 1.076251 9.764927 2.938961 8.436314 44 H 3.126614 8.501064 5.733568 8.715787 1.076988 45 H 9.008680 2.724182 11.278836 2.156086 9.527940 46 H 7.515124 4.023427 8.777843 2.138730 7.299092 47 H 10.822145 5.060447 13.114497 3.397066 10.976573 48 H 9.635531 5.881498 11.055391 3.397676 9.127064 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397578 0.000000 31 C 3.709177 3.710025 2.447098 2.447448 1.427058 32 H 6.799900 6.114938 8.060053 7.489071 8.365824 33 H 5.695719 4.976412 6.799523 6.207533 7.024735 34 H 6.917455 6.425202 8.151040 7.736659 8.517229 35 H 6.166098 4.571010 7.090866 5.751064 6.917374 36 H 7.647255 6.265199 8.686716 7.492961 8.623375 37 H 6.512457 5.468212 7.586721 6.707528 7.675723 38 H 6.887044 5.273134 7.747539 6.349413 7.517163 39 H 8.693801 6.913985 9.572501 7.983071 9.260632 40 H 11.119434 10.200967 12.348084 11.524647 12.538526 41 H 11.113133 9.380798 12.035424 10.449396 11.737674 42 H 9.182996 8.602433 10.339672 9.826282 10.637016 43 H 2.913329 4.307046 4.246303 5.305724 5.284607 44 H 9.819667 8.462059 10.591188 9.340962 10.375098 45 H 1.080782 3.393615 2.125947 3.862859 3.379238 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341686 3.322684 0.000000 34 H 9.886168 2.565257 1.773228 0.000000 35 H 8.152860 3.051508 4.234162 4.681990 0.000000 36 H 9.892035 2.505135 4.715655 4.516775 1.771068 37 H 8.973461 2.479930 4.891423 4.823019 1.768440 38 H 8.687953 4.021713 2.538025 3.479885 3.448037 39 H 10.405943 4.269852 4.487347 4.652024 3.446312 40 H 13.891108 4.515134 6.118416 4.702039 6.468380 41 H 12.874663 5.757674 6.553066 6.206237 5.492547 42 H 11.935899 4.685965 3.633573 2.541753 6.704941 43 H 6.618129 5.157118 4.593356 5.157137 5.899030 44 H 11.396428 6.843621 4.765999 5.174037 7.100773 45 H 4.570973 6.836602 5.865886 6.895613 6.650197 46 H 4.586523 5.539879 4.524747 5.958621 3.686601 47 H 2.666467 8.938908 7.668191 8.969835 8.116802 48 H 2.667200 8.010822 6.718662 8.293207 5.949900 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789100 0.000000 39 H 3.046409 4.599154 2.390661 0.000000 40 H 4.994818 6.192383 5.970174 4.938495 0.000000 41 H 4.430766 6.196508 4.715917 2.495082 4.285203 42 H 6.209645 6.989640 4.556363 5.338332 4.225025 43 H 6.830797 5.667511 6.562444 8.233636 9.334849 44 H 7.100692 8.264436 3.741257 4.581391 6.583569 45 H 7.981664 6.759136 7.385384 9.195630 11.159112 46 H 5.409205 4.819098 4.404585 5.906479 9.444236 47 H 9.681133 8.514725 8.760349 10.623427 13.249253 48 H 7.714084 7.088387 6.465605 7.962699 11.861731 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391721 7.461004 0.000000 44 H 5.482564 4.154860 9.288156 0.000000 45 H 11.553785 9.165637 2.252297 10.219035 0.000000 46 H 8.366561 8.073473 4.772859 7.741881 4.281010 47 H 13.082167 11.133688 4.696178 11.496063 2.449884 48 H 10.389550 10.275509 6.323403 9.378958 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896735 0.0622126 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2961563076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2563322422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000741 -0.000003298 -0.000001784 2 9 0.000000362 -0.000003644 -0.000001294 3 9 0.000000493 -0.000000256 -0.000000785 4 8 -0.000000119 0.000001070 0.000000774 5 7 -0.000000933 -0.000001832 0.000003354 6 7 0.000000266 0.000000328 -0.000001602 7 7 -0.000000713 -0.000000501 0.000003842 8 7 -0.000001213 -0.000003003 0.000005449 9 7 -0.000000180 0.000005362 0.000000842 10 6 0.000000389 0.000000081 -0.000000501 11 6 0.000000386 -0.000000775 -0.000001939 12 6 -0.000000387 -0.000001748 0.000001291 13 6 -0.000000149 -0.000000463 0.000000234 14 6 0.000000799 0.000000941 -0.000003480 15 6 0.000000486 -0.000001139 -0.000001911 16 6 -0.000000032 -0.000002151 -0.000000696 17 6 -0.000000097 0.000001339 -0.000000216 18 6 0.000000141 -0.000000699 -0.000001261 19 6 0.000000937 -0.000001940 -0.000000708 20 6 0.000000051 0.000001419 -0.000000296 21 6 -0.000001040 -0.000002840 0.000003783 22 6 0.000000446 -0.000002538 -0.000001592 23 6 -0.000000406 -0.000000413 -0.000000882 24 6 0.000000280 0.000000745 -0.000000770 25 6 -0.000001349 -0.000000297 0.000005371 26 6 0.000000227 0.000000007 -0.000000609 27 6 0.000000212 0.000002662 -0.000000714 28 6 0.000000291 0.000001281 -0.000000402 29 6 -0.000000217 0.000003807 0.000000017 30 6 -0.000000104 0.000003095 -0.000000046 31 6 -0.000000759 0.000004490 0.000000662 32 1 0.000000636 -0.000001927 -0.000002622 33 1 -0.000000357 -0.000001679 0.000001823 34 1 -0.000000049 -0.000003412 0.000000646 35 1 0.000000648 0.000002293 -0.000002733 36 1 0.000000869 0.000001381 -0.000003397 37 1 0.000001110 0.000000757 -0.000004658 38 1 -0.000000622 0.000001458 0.000001974 39 1 -0.000000119 0.000002691 0.000000325 40 1 0.000000361 -0.000003336 -0.000001414 41 1 -0.000000060 0.000002702 -0.000000118 42 1 -0.000000403 -0.000004504 0.000002809 43 1 0.000000510 -0.000003510 -0.000001608 44 1 -0.000001513 0.000000341 0.000006309 45 1 0.000000351 -0.000001424 -0.000001246 46 1 0.000000037 0.000003102 -0.000000322 47 1 0.000000063 0.000000713 -0.000000399 48 1 -0.000000270 0.000005265 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000115 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= 1.55D-11 DEPred=-3.75D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.72711396D-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: 0.41357 0.58643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003665 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D102 0.00985 -0.00000 -0.00001 0.00000 -0.00001 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 -0.00000 0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.024706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575613 2.602850 2 9 0 -3.555520 -0.939180 1.736271 3 9 0 -6.925960 -0.954087 -1.501468 4 8 0 -0.782202 0.310118 -1.217517 5 7 0 -2.177651 1.986197 0.806217 6 7 0 1.561670 -1.046292 0.238716 7 7 0 -1.968563 2.726218 -0.303411 8 7 0 -3.789712 3.459430 0.799803 9 7 0 8.652794 0.785429 -1.743769 10 6 0 -1.501964 -0.187028 -0.117410 11 6 0 -0.865047 -1.549581 0.272177 12 6 0 -1.371988 0.812382 1.051556 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773330 -2.476930 -0.936284 15 6 0 0.490028 -1.368829 0.889348 16 6 0 -3.929120 -0.765139 0.447861 17 6 0 -3.408110 -0.224626 -1.795766 18 6 0 2.653994 -0.937610 1.067529 19 6 0 -5.261122 -0.958802 0.142361 20 6 0 -4.735915 -0.409060 -2.155703 21 6 0 -3.272552 2.426775 1.439556 22 6 0 2.394061 -1.187738 2.387601 23 6 0 -5.639509 -0.773205 -1.175252 24 6 0 3.949905 -0.572972 0.485806 25 6 0 -2.960288 3.596857 -0.258827 26 6 0 5.119912 -0.548019 1.251928 27 6 0 4.023254 -0.240617 -0.870641 28 6 0 6.329639 -0.198312 0.684498 29 6 0 5.228517 0.109808 -1.449146 30 6 0 6.390536 0.133388 -0.673015 31 6 0 7.638627 0.493314 -1.263960 32 1 0 -1.521604 -1.989185 1.023961 33 1 0 -0.327880 1.109790 1.131703 34 1 0 -1.694863 0.379531 1.993338 35 1 0 -0.095320 -2.053769 -1.672934 36 1 0 -1.753110 -2.610060 -1.391951 37 1 0 -0.396288 -3.451839 -0.632646 38 1 0 -1.016346 1.248798 -1.307207 39 1 0 -2.679270 0.054686 -2.541716 40 1 0 -5.972494 -1.239921 0.903192 41 1 0 -5.070492 -0.274809 -3.173315 42 1 0 -3.641608 1.975410 2.345260 43 1 0 3.068413 -1.165641 3.226098 44 1 0 -3.080696 4.355172 -1.014052 45 1 0 5.090468 -0.809738 2.300128 46 1 0 3.118760 -0.260731 -1.459926 47 1 0 7.229069 -0.182828 1.282634 48 1 0 5.277245 0.366241 -2.497524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664676 3.074769 4.847739 7 N 5.856313 4.484850 6.289338 2.842636 1.350046 8 N 7.009584 4.503286 5.883113 4.799256 2.183849 9 N 9.330413 12.811240 15.677442 9.461607 11.191193 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153047 6.363437 2.801215 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207234 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245420 9.918444 4.311114 5.653470 19 C 6.516565 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588566 21 C 5.786602 3.390836 5.781630 4.212139 1.339416 22 C 1.711089 5.990286 10.101596 5.032802 5.785775 23 C 7.458878 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062502 5.106270 6.648230 25 C 6.974717 4.991027 6.162937 4.057807 2.083522 26 C 4.695920 8.697742 12.363216 6.455192 7.737916 27 C 4.961596 8.044985 10.990553 4.849333 6.798660 28 C 6.066682 9.968524 13.455874 7.379325 8.784127 29 C 6.276375 9.402477 12.201062 6.018515 7.966105 30 C 6.750103 10.289757 13.386486 7.195546 8.890155 31 C 8.173335 11.677429 14.638257 8.422949 10.142665 32 H 2.790242 2.397230 6.054443 3.295108 4.035031 33 H 3.243329 3.870587 7.397826 2.522839 2.072604 34 H 3.182739 2.295023 6.430908 3.338766 2.055169 35 H 4.383057 4.983771 6.920719 2.503433 5.177221 36 H 4.821978 3.978228 5.432552 3.082294 5.112510 37 H 3.909369 4.680381 7.044872 3.826660 5.900493 38 H 5.133788 4.527407 6.309831 0.971590 2.521696 39 H 6.389517 4.478477 4.487106 2.327577 3.897565 40 H 6.933894 2.574146 2.602535 5.817144 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646904 2.978778 5.845189 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062245 6.581117 44 H 7.928755 5.984972 6.573572 4.656922 3.121043 45 H 4.426280 8.665321 12.604265 6.936581 7.929349 46 H 4.887388 7.431149 10.068707 3.949954 6.183531 47 H 6.765480 10.820592 14.446830 8.406796 9.665300 48 H 7.096326 9.881644 12.314771 6.193421 8.313509 6 7 8 9 10 6 N 0.000000 7 N 5.195025 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587455 10.892865 12.978289 0.000000 10 C 3.201721 2.956233 4.401332 10.330044 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407248 1.543436 13 C 4.633327 3.283987 4.146960 11.748497 1.526391 14 C 2.979862 5.376045 6.881346 10.007339 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525520 16 C 5.501960 4.074036 4.241495 12.865149 2.558287 17 C 5.432584 3.606508 4.522706 12.103235 2.540017 18 C 1.375468 6.055670 7.805573 6.845280 4.386278 19 C 6.824034 4.961757 4.702983 14.149095 3.846347 20 C 6.767487 4.573750 4.959388 13.448197 3.829148 21 C 6.072390 2.197268 1.320271 12.451564 3.520098 22 C 2.308807 6.449270 7.896602 7.754569 4.738725 23 C 7.343764 5.146059 5.023723 14.388276 4.310675 24 C 2.447193 6.821714 8.732728 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040467 4.057646 26 C 3.733090 7.961544 9.779850 4.820118 6.771605 27 C 2.817655 6.710121 8.804724 4.821594 5.576581 28 C 4.863262 8.853756 10.760745 3.501610 7.872559 29 C 4.198954 7.743143 9.879585 3.502704 6.867387 30 C 5.053795 8.759789 10.810606 2.586403 7.918517 31 C 6.446536 9.909924 11.985987 1.159346 9.237307 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002751 2.713712 4.197052 9.435361 2.149533 34 H 3.964426 3.294982 3.911355 11.009301 2.193959 35 H 2.723055 5.313465 7.082254 9.197584 2.807672 36 H 4.011510 5.450432 6.766849 10.951528 2.749294 37 H 3.221728 6.383481 7.831530 10.053602 3.485251 38 H 3.781995 2.024128 4.125281 9.690075 1.926924 39 H 5.189270 3.556993 4.898073 11.383601 2.705870 40 H 7.565887 5.763473 5.182579 15.000249 4.704875 41 H 7.498181 5.183096 5.600947 13.838218 4.699006 42 H 6.375133 3.221530 2.147717 13.011093 3.913945 43 H 3.347980 7.278402 8.620445 7.726032 5.746745 44 H 7.231653 2.096506 2.143625 12.286184 4.891619 45 H 4.093628 8.313322 9.966663 5.620305 7.049285 46 H 2.434547 6.011676 8.165351 5.639197 4.812366 47 H 5.827070 9.776222 11.615193 3.481900 8.842572 48 H 4.825739 7.930028 10.131628 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389903 5.858008 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858854 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994751 5.372742 22 C 3.902273 4.468626 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528275 6.988322 5.287376 3.573092 25 C 5.581919 3.463106 3.999901 6.490964 6.154757 26 C 6.146769 6.635932 8.274188 6.575657 4.716038 27 C 5.187958 5.823425 7.003797 5.292695 4.105375 28 C 7.332083 7.776328 9.373388 7.633558 5.959289 29 C 6.545842 7.093221 8.268654 6.555640 5.487094 30 C 7.507946 7.980724 9.375635 7.629158 6.285986 31 C 8.879505 9.308845 10.672514 8.926967 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715227 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522557 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734433 39 H 3.712556 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652005 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754559 6.230480 5.511265 43 H 4.934082 5.325257 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334675 6.778904 8.536803 6.902030 4.844268 46 H 4.531229 5.256037 6.165896 4.509335 3.695565 47 H 8.270656 8.661525 10.351790 8.615387 6.853900 48 H 7.004953 7.550318 8.521473 6.865169 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742099 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185166 6.825059 4.135125 4.807211 22 C 6.627504 7.217571 1.368473 7.980936 8.490260 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711504 1.466544 9.225500 9.080083 25 C 4.523832 4.143243 7.337627 5.119455 4.774763 26 C 9.087279 9.062018 2.503305 10.448241 10.429217 27 C 8.077984 7.488743 2.473292 9.367048 8.854535 28 C 10.277131 10.048689 3.768772 11.628327 11.426182 29 C 9.392896 8.650047 3.749521 10.663365 10.002917 30 C 10.419166 9.869256 4.258906 11.731106 11.237906 31 C 11.761242 11.082808 5.685943 13.057178 12.439404 32 H 2.761578 3.824060 4.306196 3.977801 4.789452 33 H 4.117272 4.454050 3.617670 5.440106 5.704797 34 H 2.947995 4.202087 4.637298 4.235027 5.204269 35 H 4.566877 3.786216 4.039143 5.583884 4.947045 36 H 3.394652 2.931278 5.316832 4.169762 3.784818 37 H 4.568014 4.564955 4.303041 5.521094 5.514577 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345653 4.694974 7.053573 4.010634 5.209786 43 H 7.539527 8.249241 2.209788 8.884445 9.510191 44 H 5.392086 4.657555 8.076706 5.859169 5.171172 45 H 9.207923 9.452223 2.733507 10.575140 10.796887 46 H 7.318927 6.535604 2.657481 8.560202 7.886826 47 H 11.204513 11.073747 4.641905 12.566114 12.451272 48 H 9.732033 8.733669 4.614226 10.944492 10.048945 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878579 2.532867 9.734274 0.000000 25 C 2.085930 7.652776 5.207255 8.105105 0.000000 26 C 8.906068 3.021466 11.032092 1.398743 9.206085 27 C 8.104367 3.763967 9.682222 1.398494 7.991894 28 C 9.983149 4.400942 12.126404 2.417226 10.079480 29 C 9.272600 4.943520 10.907279 2.417659 8.979583 30 C 10.153711 5.204282 12.074608 2.792577 9.980235 31 C 11.406186 6.607972 13.338697 4.219634 11.089602 32 H 4.768568 4.223064 4.824136 5.677384 5.909249 33 H 3.240419 3.776887 6.089427 4.642016 3.879259 34 H 2.643291 4.396712 5.189316 5.919740 4.126104 35 H 6.313293 4.840968 5.711880 4.818378 6.491326 36 H 5.974600 5.788527 4.304079 6.340354 6.423945 37 H 6.864766 4.694049 5.912771 5.331811 7.509857 38 H 3.744704 5.587414 5.047727 5.585463 3.223569 39 H 4.672186 7.181955 3.363874 7.314766 4.223450 40 H 4.584980 8.497378 2.156068 9.953544 5.815333 41 H 5.640012 9.352903 2.136454 9.738873 5.285546 42 H 1.077141 6.814441 4.892903 8.220882 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436310 44 H 3.126614 8.501062 5.733565 8.715820 1.076988 45 H 9.008646 2.724177 11.278830 2.156086 9.527907 46 H 7.515221 4.023431 8.777867 2.138731 7.299209 47 H 10.822139 5.060444 13.114498 3.397066 10.976572 48 H 9.635633 5.881500 11.055418 3.397677 9.127190 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695719 4.976479 6.799535 6.207599 7.024776 34 H 6.917455 6.425248 8.151048 7.736707 8.517259 35 H 6.166096 4.570978 7.090860 5.751034 6.917356 36 H 7.647257 6.265174 8.686714 7.492935 8.623361 37 H 6.512469 5.468175 7.586726 6.707491 7.675706 38 H 6.887045 5.273188 7.747549 6.349469 7.517196 39 H 8.693803 6.914008 9.572507 7.983097 9.260649 40 H 11.119434 10.200983 12.348087 11.524666 12.538537 41 H 11.113134 9.380815 12.035429 10.449416 11.737687 42 H 9.182990 8.602494 10.339679 9.826348 10.637056 43 H 2.913324 4.307048 4.246299 5.305726 5.284606 44 H 9.819669 8.462147 10.591208 9.341062 10.375162 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341730 3.322685 0.000000 34 H 9.886200 2.565254 1.773228 0.000000 35 H 8.152841 3.051509 4.234168 4.681991 0.000000 36 H 9.892019 2.505138 4.715655 4.516772 1.771068 37 H 8.973441 2.479927 4.891428 4.823016 1.768440 38 H 8.687990 4.021712 2.538029 3.479887 3.448042 39 H 10.405962 4.269854 4.487347 4.652021 3.446326 40 H 13.891122 4.515130 6.118417 4.702039 6.468381 41 H 12.874679 5.757675 6.553065 6.206234 5.492557 42 H 11.935945 4.685965 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593352 5.157135 5.899025 44 H 11.396503 6.843620 4.766000 5.174036 7.100782 45 H 4.570972 6.836607 5.865859 6.895592 6.650205 46 H 4.586522 5.539876 4.524842 5.958685 3.686552 47 H 2.666467 8.938910 7.668189 8.969833 8.116802 48 H 2.667200 8.010820 6.718748 8.293268 5.949861 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789101 0.000000 39 H 3.046408 4.599159 2.390655 0.000000 40 H 4.994814 6.192370 5.970175 4.938494 0.000000 41 H 4.430765 6.196507 4.715913 2.495081 4.285203 42 H 6.209647 6.989639 4.556368 5.338335 4.225038 43 H 6.830799 5.667518 6.562441 8.233634 9.334849 44 H 7.100686 8.264437 3.741261 4.581384 6.583569 45 H 7.981677 6.759168 7.385365 9.195624 11.159104 46 H 5.409167 4.819038 4.404668 5.906514 9.444260 47 H 9.681136 8.514740 8.760348 10.623429 13.249252 48 H 7.714049 7.088334 6.465682 7.962734 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391720 7.460996 0.000000 44 H 5.482557 4.154861 9.288153 0.000000 45 H 11.553780 9.165601 2.252287 10.219002 0.000000 46 H 8.366585 8.073559 4.772863 7.742003 4.281010 47 H 13.082169 11.133678 4.696173 11.496063 2.449883 48 H 10.389576 10.275599 6.323406 9.379095 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950845500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552604948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2431 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 767. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000614 -0.000003403 -0.000002097 2 9 0.000000374 -0.000003681 -0.000000970 3 9 0.000000242 -0.000000291 -0.000000896 4 8 -0.000000190 0.000001423 0.000000617 5 7 -0.000000509 -0.000001957 0.000002925 6 7 0.000000349 0.000000218 -0.000001353 7 7 -0.000001062 -0.000000238 0.000004085 8 7 -0.000001150 -0.000002324 0.000004995 9 7 -0.000000351 0.000005457 0.000000865 10 6 0.000000015 -0.000000369 -0.000000046 11 6 0.000000522 -0.000000668 -0.000001967 12 6 -0.000000272 -0.000001936 0.000001322 13 6 0.000000116 -0.000000332 -0.000000313 14 6 0.000000775 0.000001034 -0.000003294 15 6 0.000000452 -0.000001094 -0.000001827 16 6 0.000000227 -0.000001987 -0.000000798 17 6 -0.000000063 0.000001330 -0.000000037 18 6 0.000000364 -0.000000590 -0.000001263 19 6 0.000000265 -0.000002019 -0.000001009 20 6 0.000000001 0.000001372 -0.000000195 21 6 -0.000000873 -0.000003127 0.000003698 22 6 0.000000508 -0.000002506 -0.000001689 23 6 0.000000221 -0.000000295 -0.000000721 24 6 0.000000158 0.000000670 -0.000000804 25 6 -0.000001356 -0.000000687 0.000005404 26 6 0.000000204 0.000000014 -0.000000890 27 6 -0.000000001 0.000002606 -0.000000323 28 6 0.000000070 0.000001220 -0.000000411 29 6 -0.000000132 0.000003852 0.000000063 30 6 -0.000000077 0.000003145 0.000000106 31 6 -0.000000326 0.000004389 0.000000535 32 1 0.000000700 -0.000001964 -0.000002590 33 1 -0.000000372 -0.000001702 0.000001720 34 1 -0.000000089 -0.000003397 0.000000765 35 1 0.000000614 0.000002314 -0.000002745 36 1 0.000000810 0.000001344 -0.000003445 37 1 0.000001132 0.000000747 -0.000004684 38 1 -0.000000528 0.000001495 0.000001936 39 1 -0.000000162 0.000002634 0.000000337 40 1 0.000000432 -0.000003334 -0.000001339 41 1 -0.000000069 0.000002692 -0.000000020 42 1 -0.000000646 -0.000004595 0.000003144 43 1 0.000000497 -0.000003467 -0.000001626 44 1 -0.000001573 0.000000318 0.000006414 45 1 0.000000345 -0.000001476 -0.000001206 46 1 -0.000000007 0.000003132 -0.000000363 47 1 0.000000066 0.000000693 -0.000000436 48 1 -0.000000266 0.000005338 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001938 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 0.000000023 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= -4.82D-11 DEPred=-5.02D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.93200696D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001728 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 0.00000 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.766223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575626 2.602852 2 9 0 -3.555520 -0.939170 1.736275 3 9 0 -6.925962 -0.954080 -1.501461 4 8 0 -0.782200 0.310107 -1.217521 5 7 0 -2.177641 1.986197 0.806207 6 7 0 1.561668 -1.046296 0.238719 7 7 0 -1.968550 2.726214 -0.303423 8 7 0 -3.789697 3.459436 0.799787 9 7 0 8.652781 0.785459 -1.743766 10 6 0 -1.501962 -0.187034 -0.117411 11 6 0 -0.865049 -1.549587 0.272181 12 6 0 -1.371982 0.812380 1.051551 13 6 0 -2.968243 -0.396573 -0.486170 14 6 0 -0.773335 -2.476940 -0.936277 15 6 0 0.490027 -1.368837 0.889351 16 6 0 -3.929120 -0.765133 0.447865 17 6 0 -3.408109 -0.224634 -1.795766 18 6 0 2.653992 -0.937616 1.067532 19 6 0 -5.261123 -0.958793 0.142367 20 6 0 -4.735915 -0.409065 -2.155700 21 6 0 -3.272540 2.426781 1.439545 22 6 0 2.394061 -1.187749 2.387603 23 6 0 -5.639511 -0.773202 -1.175247 24 6 0 3.949902 -0.572972 0.485808 25 6 0 -2.960273 3.596856 -0.258843 26 6 0 5.119913 -0.548042 1.251923 27 6 0 4.023243 -0.240588 -0.870632 28 6 0 6.329638 -0.198328 0.684494 29 6 0 5.228505 0.109845 -1.449136 30 6 0 6.390528 0.133402 -0.673012 31 6 0 7.638617 0.493336 -1.263956 32 1 0 -1.521607 -1.989187 1.023967 33 1 0 -0.327872 1.109785 1.131695 34 1 0 -1.694857 0.379535 1.993335 35 1 0 -0.095325 -2.053783 -1.672930 36 1 0 -1.753116 -2.610071 -1.391943 37 1 0 -0.396294 -3.451849 -0.632637 38 1 0 -1.016341 1.248787 -1.307214 39 1 0 -2.679269 0.054672 -2.541718 40 1 0 -5.972495 -1.239906 0.903200 41 1 0 -5.070493 -0.274818 -3.173313 42 1 0 -3.641599 1.975421 2.345250 43 1 0 3.068413 -1.165653 3.226100 44 1 0 -3.080678 4.355168 -1.014071 45 1 0 5.090474 -0.809786 2.300118 46 1 0 3.118746 -0.260685 -1.459912 47 1 0 7.229072 -0.182862 1.282624 48 1 0 5.277227 0.366301 -2.497509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524690 4.239918 6.278901 0.000000 5 N 4.943253 3.364721 6.042939 2.975233 0.000000 6 N 2.557740 5.332894 8.664675 3.074765 4.847730 7 N 5.856321 4.484850 6.289340 2.842635 1.350046 8 N 7.009593 4.503285 5.883113 4.799254 2.183849 9 N 9.330413 12.811231 15.677434 9.461595 11.191166 10 C 3.789595 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123270 6.343114 2.384226 3.809180 12 C 3.546237 2.881772 6.362778 2.397667 1.444690 13 C 4.969328 2.361899 4.123732 2.411028 2.823630 14 C 3.953789 4.153050 6.363439 2.801215 4.992787 15 C 1.744154 4.155519 7.802877 2.979315 4.287146 16 C 5.207237 1.352726 3.580032 3.719241 3.281145 17 C 6.196132 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245418 9.918443 4.311113 5.653464 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348910 4.101441 2.349760 4.126651 4.588567 21 C 5.786610 3.390834 5.781629 4.212137 1.339416 22 C 1.711089 5.990286 10.101596 5.032805 5.785776 23 C 7.458879 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617685 11.062499 5.106266 6.648217 25 C 6.974725 4.991026 6.162938 4.057805 2.083522 26 C 4.695921 8.697742 12.363216 6.455193 7.737915 27 C 4.961595 8.044975 10.990546 4.849318 6.798627 28 C 6.066682 9.968522 13.455872 7.379323 8.784120 29 C 6.276374 9.402466 12.201055 6.018499 7.966070 30 C 6.750102 10.289750 13.386480 7.195537 8.890133 31 C 8.173335 11.677421 14.638250 8.422939 10.142639 32 H 2.790241 2.397232 6.054443 3.295109 4.035032 33 H 3.243337 3.870586 7.397826 2.522838 2.072604 34 H 3.182746 2.295022 6.430909 3.338766 2.055169 35 H 4.383056 4.983772 6.920718 2.503431 5.177219 36 H 4.821974 3.978231 5.432554 3.082294 5.112511 37 H 3.909362 4.680385 7.044875 3.826659 5.900493 38 H 5.133793 4.527406 6.309831 0.971590 2.521694 39 H 6.389519 4.478477 4.487105 2.327577 3.897566 40 H 6.933895 2.574146 2.602535 5.817143 4.981774 41 H 8.296695 5.180788 2.588291 4.749391 5.414551 42 H 5.646912 2.978775 5.845187 4.862383 2.124133 43 H 2.443596 6.793184 11.058125 6.062248 6.581119 44 H 7.928763 5.984972 6.573574 4.656921 3.121043 45 H 4.426281 8.665326 12.604268 6.936588 7.929363 46 H 4.887386 7.431135 10.068697 3.949929 6.183485 47 H 6.765481 10.820592 14.446830 8.406797 9.665301 48 H 7.096325 9.881629 12.314761 6.193399 8.313463 6 7 8 9 10 6 N 0.000000 7 N 5.195016 0.000000 8 N 7.018085 2.251947 0.000000 9 N 7.587455 10.892832 12.978254 0.000000 10 C 3.201717 2.956234 4.401332 10.330034 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566745 2.419630 3.593833 10.407228 1.543436 13 C 4.633325 3.283989 4.146960 11.748488 1.526391 14 C 2.979865 5.376045 6.881346 10.007345 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501959 4.074037 4.241494 12.865140 2.558287 17 C 5.432582 3.606511 4.522706 12.103226 2.540016 18 C 1.375468 6.055663 7.805567 6.845280 4.386276 19 C 6.824032 4.961758 4.702982 14.149087 3.846347 20 C 6.767486 4.573753 4.959388 13.448189 3.829148 21 C 6.072382 2.197268 1.320271 12.451534 3.520098 22 C 2.308807 6.449271 7.896604 7.754569 4.738726 23 C 7.343763 5.146061 5.023723 14.388268 4.310674 24 C 2.447192 6.821700 8.732714 5.378979 5.498695 25 C 6.500336 1.320424 1.351861 12.040431 4.057646 26 C 3.733089 7.961543 9.779850 4.820118 6.771605 27 C 2.817654 6.710084 8.804687 4.821593 5.576567 28 C 4.863261 8.853748 10.760737 3.501611 7.872557 29 C 4.198953 7.743103 9.879544 3.502704 6.867373 30 C 5.053794 8.759764 10.810579 2.586403 7.918509 31 C 6.446535 9.909895 11.985956 1.159346 9.237297 32 H 3.318470 4.919017 5.906097 10.903082 2.133281 33 H 3.002741 2.713711 4.197053 9.435338 2.149533 34 H 3.964420 3.294983 3.911355 11.009284 2.193960 35 H 2.723060 5.313463 7.082252 9.197591 2.807671 36 H 4.011513 5.450434 6.766850 10.951534 2.749294 37 H 3.221732 6.383481 7.831531 10.053614 3.485251 38 H 3.781989 2.024127 4.125279 9.690056 1.926925 39 H 5.189268 3.556996 4.898074 11.383591 2.705870 40 H 7.565886 5.763473 5.182578 15.000242 4.704875 41 H 7.498180 5.183099 5.600948 13.838210 4.699006 42 H 6.375126 3.221530 2.147717 13.011067 3.913944 43 H 3.347980 7.278403 8.620447 7.726032 5.746746 44 H 7.231643 2.096506 2.143625 12.286144 4.891619 45 H 4.093626 8.313335 9.966679 5.620306 7.049290 46 H 2.434547 6.011623 8.165300 5.639197 4.812346 47 H 5.827069 9.776222 11.615194 3.481901 8.842572 48 H 4.825739 7.929974 10.131572 3.483991 7.206140 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167770 3.064628 1.389799 3.847741 4.481989 17 C 3.535401 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389898 5.858007 4.258091 2.213695 19 C 4.437494 4.369107 2.443041 4.858856 5.813935 20 C 4.709459 4.805667 2.431492 4.633049 6.124048 21 C 4.792730 2.523679 3.431079 5.994751 5.372740 22 C 3.902273 4.468627 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495273 24 C 4.917638 5.528265 6.988318 5.287380 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146768 6.635932 8.274188 6.575655 4.716038 27 C 5.187957 5.823399 7.003786 5.292706 4.105374 28 C 7.332082 7.776323 9.373386 7.633558 5.959288 29 C 6.545842 7.093195 8.268642 6.555651 5.487093 30 C 7.507946 7.980707 9.375628 7.629164 6.285986 31 C 8.879504 9.308826 10.672506 8.926973 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164077 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008206 35 H 2.151777 4.155422 3.522556 1.086930 2.716076 36 H 2.163931 4.222451 2.682636 1.088726 3.431712 37 H 2.158014 4.687440 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734433 39 H 3.712555 3.898038 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652008 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972911 42 H 4.942927 2.859630 3.754558 6.230480 5.511264 43 H 4.934082 5.325259 7.128369 5.814110 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009791 45 H 6.334674 6.778914 8.536807 6.902022 4.844267 46 H 4.531229 5.256001 6.165880 4.509354 3.695564 47 H 8.270655 8.661526 10.351790 8.615384 6.853899 48 H 7.004953 7.550284 8.521458 6.865185 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742098 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185166 6.825053 4.135124 4.807211 22 C 6.627504 7.217572 1.368473 7.980937 8.490260 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881456 7.711501 1.466544 9.225497 9.080080 25 C 4.523831 4.143244 7.337620 5.119455 4.774764 26 C 9.087279 9.062018 2.503305 10.448241 10.429217 27 C 8.077974 7.488733 2.473292 9.367040 8.854527 28 C 10.277129 10.048687 3.768772 11.628326 11.426180 29 C 9.392885 8.650037 3.749521 10.663356 10.002908 30 C 10.419159 9.869249 4.258906 11.731101 11.237900 31 C 11.761234 11.082800 5.685943 13.057171 12.439397 32 H 2.761579 3.824060 4.306196 3.977802 4.789452 33 H 4.117272 4.454050 3.617662 5.440106 5.704798 34 H 2.947995 4.202088 4.637293 4.235028 5.204269 35 H 4.566878 3.786214 4.039146 5.583885 4.947044 36 H 3.394655 2.931278 5.316833 4.169765 3.784818 37 H 4.568018 4.564955 4.303043 5.521098 5.514578 38 H 3.952273 2.851352 4.887854 4.999287 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345651 4.694973 7.053567 4.010632 5.209785 43 H 7.539528 8.249242 2.209788 8.884445 9.510191 44 H 5.392086 4.657558 8.076699 5.859170 5.171174 45 H 9.207927 9.452227 2.733506 10.575144 10.796890 46 H 7.318913 6.535590 2.657480 8.560190 7.886814 47 H 11.204513 11.073746 4.641905 12.566115 12.451272 48 H 9.732019 8.733654 4.614225 10.944480 10.048933 21 22 23 24 25 21 C 0.000000 22 C 6.787784 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878566 2.532867 9.734271 0.000000 25 C 2.085930 7.652778 5.207256 8.105090 0.000000 26 C 8.906068 3.021467 11.032092 1.398743 9.206085 27 C 8.104334 3.763966 9.682214 1.398494 7.991855 28 C 9.983142 4.400943 12.126402 2.417226 10.079472 29 C 9.272564 4.943519 10.907270 2.417658 8.979539 30 C 10.153688 5.204282 12.074602 2.792577 9.980207 31 C 11.406160 6.607972 13.338690 4.219634 11.089569 32 H 4.768569 4.223063 4.824136 5.677384 5.909250 33 H 3.240420 3.776889 6.089427 4.642003 3.879259 34 H 2.643291 4.396712 5.189316 5.919731 4.126104 35 H 6.313291 4.840969 5.711879 4.818382 6.491324 36 H 5.974601 5.788527 4.304081 6.340357 6.423947 37 H 6.864767 4.694047 5.912774 5.331816 7.509856 38 H 3.744701 5.587416 5.047727 5.585454 3.223567 39 H 4.672186 7.181956 3.363874 7.314763 4.223452 40 H 4.584978 8.497378 2.156068 9.953541 5.815332 41 H 5.640012 9.352903 2.136454 9.738870 5.285549 42 H 1.077141 6.814443 4.892901 8.220871 3.142381 43 H 7.503669 1.076251 9.764927 2.938961 8.436312 44 H 3.126614 8.501063 5.733566 8.715805 1.076988 45 H 9.008661 2.724179 11.278833 2.156086 9.527922 46 H 7.515175 4.023429 8.777856 2.138731 7.299154 47 H 10.822140 5.060445 13.114498 3.397066 10.976572 48 H 9.635585 5.881499 11.055406 3.397676 9.127131 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695719 4.976447 6.799529 6.207568 7.024756 34 H 6.917455 6.425226 8.151044 7.736684 8.517244 35 H 6.166095 4.570991 7.090861 5.751046 6.917363 36 H 7.647256 6.265184 8.686714 7.492946 8.623366 37 H 6.512465 5.468194 7.586725 6.707510 7.675716 38 H 6.887045 5.273163 7.747545 6.349443 7.517181 39 H 8.693803 6.913998 9.572505 7.983086 9.260642 40 H 11.119434 10.200975 12.348085 11.524657 12.538532 41 H 11.113134 9.380808 12.035428 10.449407 11.737681 42 H 9.182991 8.602465 10.339674 9.826316 10.637035 43 H 2.913326 4.307047 4.246301 5.305725 5.284606 44 H 9.819668 8.462106 10.591198 9.341015 10.375132 45 H 1.080781 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341709 3.322685 0.000000 34 H 9.886184 2.565255 1.773228 0.000000 35 H 8.152848 3.051509 4.234165 4.681990 0.000000 36 H 9.892025 2.505137 4.715654 4.516774 1.771068 37 H 8.973452 2.479928 4.891426 4.823017 1.768440 38 H 8.687973 4.021712 2.538028 3.479886 3.448040 39 H 10.405953 4.269853 4.487348 4.652022 3.446322 40 H 13.891115 4.515132 6.118417 4.702039 6.468382 41 H 12.874672 5.757674 6.553066 6.206235 5.492555 42 H 11.935921 4.685966 3.633570 2.541752 6.704947 43 H 6.618128 5.157119 4.593354 5.157136 5.899026 44 H 11.396467 6.843620 4.766000 5.174036 7.100780 45 H 4.570972 6.836605 5.865871 6.895602 6.650199 46 H 4.586522 5.539877 4.524797 5.958655 3.686574 47 H 2.666467 8.938909 7.668189 8.969833 8.116800 48 H 2.667199 8.010821 6.718707 8.293239 5.949878 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046408 4.599158 2.390657 0.000000 40 H 4.994817 6.192375 5.970175 4.938495 0.000000 41 H 4.430766 6.196507 4.715914 2.495081 4.285203 42 H 6.209647 6.989640 4.556366 5.338334 4.225034 43 H 6.830798 5.667515 6.562444 8.233636 9.334849 44 H 7.100688 8.264437 3.741259 4.581386 6.583569 45 H 7.981670 6.759154 7.385375 9.195628 11.159107 46 H 5.409184 4.819067 4.404630 5.906499 9.444248 47 H 9.681134 8.514735 8.760349 10.623429 13.249252 48 H 7.714064 7.088360 6.465646 7.962719 11.861744 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391721 7.460999 0.000000 44 H 5.482560 4.154861 9.288155 0.000000 45 H 11.553783 9.165616 2.252291 10.219018 0.000000 46 H 8.366575 8.073518 4.772861 7.741946 4.281010 47 H 13.082169 11.133681 4.696175 11.496063 2.449883 48 H 10.389565 10.275556 6.323404 9.379031 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2955583705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2557343121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3169 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003368 -0.000001996 2 9 0.000000351 -0.000003653 -0.000001153 3 9 0.000000302 -0.000000283 -0.000000874 4 8 -0.000000172 0.000001331 0.000000653 5 7 -0.000000902 -0.000001817 0.000003198 6 7 0.000000291 0.000000229 -0.000001484 7 7 -0.000000834 -0.000000355 0.000003956 8 7 -0.000001207 -0.000002694 0.000005360 9 7 -0.000000321 0.000005407 0.000000868 10 6 0.000000142 -0.000000214 -0.000000205 11 6 0.000000462 -0.000000724 -0.000001983 12 6 -0.000000299 -0.000001894 0.000001341 13 6 -0.000000017 -0.000000399 -0.000000095 14 6 0.000000792 0.000001016 -0.000003357 15 6 0.000000500 -0.000001085 -0.000001828 16 6 0.000000175 -0.000002042 -0.000000719 17 6 -0.000000030 0.000001345 -0.000000083 18 6 0.000000249 -0.000000618 -0.000001287 19 6 0.000000531 -0.000001999 -0.000000875 20 6 0.000000035 0.000001404 -0.000000279 21 6 -0.000000856 -0.000003089 0.000003710 22 6 0.000000437 -0.000002540 -0.000001562 23 6 -0.000000028 -0.000000349 -0.000000734 24 6 0.000000228 0.000000712 -0.000000836 25 6 -0.000001298 -0.000000527 0.000005279 26 6 0.000000240 0.000000013 -0.000000730 27 6 0.000000100 0.000002638 -0.000000528 28 6 0.000000140 0.000001267 -0.000000457 29 6 -0.000000110 0.000003821 0.000000096 30 6 -0.000000098 0.000003148 -0.000000026 31 6 -0.000000476 0.000004421 0.000000592 32 1 0.000000681 -0.000001953 -0.000002594 33 1 -0.000000367 -0.000001697 0.000001745 34 1 -0.000000068 -0.000003389 0.000000703 35 1 0.000000613 0.000002304 -0.000002729 36 1 0.000000828 0.000001356 -0.000003429 37 1 0.000001125 0.000000752 -0.000004675 38 1 -0.000000548 0.000001463 0.000001949 39 1 -0.000000146 0.000002656 0.000000328 40 1 0.000000412 -0.000003338 -0.000001369 41 1 -0.000000074 0.000002700 -0.000000062 42 1 -0.000000532 -0.000004509 0.000002929 43 1 0.000000513 -0.000003480 -0.000001611 44 1 -0.000001566 0.000000379 0.000006332 45 1 0.000000338 -0.000001448 -0.000001213 46 1 0.000000002 0.000003106 -0.000000338 47 1 0.000000074 0.000000706 -0.000000399 48 1 -0.000000277 0.000005290 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000052 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= 3.64D-12 DEPred=-2.77D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.89819731D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004680 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.036848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575590 2.602848 2 9 0 -3.555520 -0.939200 1.736263 3 9 0 -6.925956 -0.954097 -1.501479 4 8 0 -0.782204 0.310138 -1.217511 5 7 0 -2.177668 1.986197 0.806233 6 7 0 1.561674 -1.046285 0.238711 7 7 0 -1.968584 2.726226 -0.303390 8 7 0 -3.789736 3.459421 0.799830 9 7 0 8.652813 0.785380 -1.743774 10 6 0 -1.501966 -0.187018 -0.117409 11 6 0 -0.865044 -1.549571 0.272171 12 6 0 -1.371998 0.812384 1.051565 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773321 -2.476912 -0.936295 15 6 0 0.490031 -1.368817 0.889343 16 6 0 -3.929120 -0.765149 0.447855 17 6 0 -3.408111 -0.224612 -1.795767 18 6 0 2.653997 -0.937600 1.067525 19 6 0 -5.261120 -0.958818 0.142352 20 6 0 -4.735914 -0.409050 -2.155707 21 6 0 -3.272570 2.426766 1.439576 22 6 0 2.394062 -1.187719 2.387598 23 6 0 -5.639508 -0.773211 -1.175260 24 6 0 3.949911 -0.572971 0.485801 25 6 0 -2.960314 3.596860 -0.258800 26 6 0 5.119910 -0.547979 1.251935 27 6 0 4.023271 -0.240666 -0.870657 28 6 0 6.329640 -0.198284 0.684505 29 6 0 5.228538 0.109746 -1.449162 30 6 0 6.390549 0.133364 -0.673020 31 6 0 7.638642 0.493277 -1.263965 32 1 0 -1.521599 -1.989182 1.023952 33 1 0 -0.327892 1.109799 1.131717 34 1 0 -1.694873 0.379524 1.993342 35 1 0 -0.095307 -2.053747 -1.672940 36 1 0 -1.753099 -2.610039 -1.391968 37 1 0 -0.396281 -3.451823 -0.632662 38 1 0 -1.016355 1.248816 -1.307197 39 1 0 -2.679271 0.054712 -2.541713 40 1 0 -5.972492 -1.239948 0.903178 41 1 0 -5.070490 -0.274792 -3.173319 42 1 0 -3.641623 1.975393 2.345278 43 1 0 3.068413 -1.165622 3.226096 44 1 0 -3.080725 4.355178 -1.014020 45 1 0 5.090457 -0.809656 2.300146 46 1 0 3.118784 -0.260810 -1.459951 47 1 0 7.229063 -0.182770 1.282650 48 1 0 5.277275 0.366139 -2.497550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524677 4.239919 6.278902 0.000000 5 N 4.943232 3.364726 6.042938 2.975236 0.000000 6 N 2.557741 5.332899 8.664677 3.074774 4.847753 7 N 5.856300 4.484853 6.289335 2.842638 1.350046 8 N 7.009570 4.503292 5.883115 4.799260 2.183849 9 N 9.330413 12.811255 15.677453 9.461626 11.191239 10 C 3.789584 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343113 2.384225 3.809181 12 C 3.546218 2.881776 6.362778 2.397668 1.444689 13 C 4.969322 2.361899 4.123732 2.411029 2.823629 14 C 3.953798 4.153042 6.363436 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979313 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311115 5.653481 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349761 4.126653 4.588564 21 C 5.786588 3.390842 5.781632 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032798 5.785773 23 C 7.458876 3.584344 1.339436 4.976829 4.850256 24 C 3.972557 7.617696 11.062506 5.106278 6.648252 25 C 6.974703 4.991031 6.162936 4.057810 2.083522 26 C 4.695919 8.697742 12.363216 6.455190 7.737916 27 C 4.961598 8.045003 10.990564 4.849360 6.798715 28 C 6.066681 9.968528 13.455876 7.379328 8.784137 29 C 6.276376 9.402495 12.201075 6.018542 7.966164 30 C 6.750103 10.289768 13.386494 7.195562 8.890192 31 C 8.173334 11.677442 14.638266 8.422966 10.142706 32 H 2.790245 2.397224 6.054443 3.295107 4.035030 33 H 3.243313 3.870589 7.397826 2.522841 2.072603 34 H 3.182727 2.295024 6.430906 3.338766 2.055168 35 H 4.383058 4.983770 6.920722 2.503436 5.177226 36 H 4.821984 3.978223 5.432549 3.082289 5.112508 37 H 3.909381 4.680371 7.044866 3.826661 5.900493 38 H 5.133779 4.527409 6.309831 0.971590 2.521699 39 H 6.389514 4.478477 4.487106 2.327578 3.897561 40 H 6.933892 2.574146 2.602534 5.817144 4.981776 41 H 8.296692 5.180789 2.588292 4.749392 5.414548 42 H 5.646889 2.978786 5.845194 4.862387 2.124133 43 H 2.443595 6.793185 11.058125 6.062241 6.581114 44 H 7.928742 5.984976 6.573570 4.656925 3.121042 45 H 4.426278 8.665314 12.604261 6.936569 7.929326 46 H 4.887391 7.431174 10.068723 3.949997 6.183610 47 H 6.765478 10.820592 14.446830 8.406793 9.665298 48 H 7.096328 9.881668 12.314789 6.193458 8.313588 6 7 8 9 10 6 N 0.000000 7 N 5.195040 0.000000 8 N 7.018108 2.251947 0.000000 9 N 7.587456 10.892918 12.978346 0.000000 10 C 3.201727 2.956232 4.401334 10.330061 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566766 2.419629 3.593833 10.407281 1.543436 13 C 4.633332 3.283985 4.146961 11.748513 1.526392 14 C 2.979855 5.376045 6.881347 10.007326 2.538723 15 C 1.294515 4.923086 6.452620 8.843353 2.525520 16 C 5.501963 4.074036 4.241499 12.865163 2.558288 17 C 5.432588 3.606503 4.522705 12.103250 2.540017 18 C 1.375469 6.055681 7.805585 6.845280 4.386282 19 C 6.824035 4.961756 4.702987 14.149107 3.846348 20 C 6.767490 4.573746 4.959387 13.448211 3.829148 21 C 6.072403 2.197268 1.320270 12.451612 3.520100 22 C 2.308807 6.449268 7.896600 7.754568 4.738723 23 C 7.343766 5.146056 5.023725 14.388288 4.310675 24 C 2.447194 6.821738 8.732751 5.378978 5.498708 25 C 6.500361 1.320424 1.351861 12.040526 4.057647 26 C 3.733092 7.961545 9.779849 4.820117 6.771605 27 C 2.817655 6.710184 8.804786 4.821593 5.576604 28 C 4.863264 8.853768 10.760757 3.501609 7.872563 29 C 4.198954 7.743212 9.879654 3.502704 6.867410 30 C 5.053796 8.759832 10.810650 2.586403 7.918531 31 C 6.446536 9.909973 11.986038 1.159346 9.237322 32 H 3.318469 4.919015 5.906095 10.903081 2.133281 33 H 3.002769 2.713713 4.197051 9.435400 2.149535 34 H 3.964437 3.294982 3.911354 11.009331 2.193959 35 H 2.723045 5.313470 7.082261 9.197568 2.807676 36 H 4.011504 5.450427 6.766847 10.951514 2.749291 37 H 3.221722 6.383482 7.831530 10.053585 3.485251 38 H 3.782004 2.024131 4.125286 9.690107 1.926924 39 H 5.189275 3.556986 4.898070 11.383616 2.705870 40 H 7.565889 5.763473 5.182584 15.000262 4.704876 41 H 7.498184 5.183090 5.600946 13.838231 4.699006 42 H 6.375144 3.221530 2.147717 13.011135 3.913947 43 H 3.347980 7.278399 8.620441 7.726031 5.746743 44 H 7.231667 2.096506 2.143625 12.286249 4.891619 45 H 4.093631 8.313297 9.966634 5.620304 7.049276 46 H 2.434546 6.011766 8.165439 5.639197 4.812401 47 H 5.827072 9.776221 11.615189 3.481899 8.842571 48 H 4.825739 7.930121 10.131723 3.483992 7.206189 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847736 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869757 18 C 3.659336 4.389913 5.858011 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858850 5.813934 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468625 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161344 6.495273 24 C 4.917639 5.528293 6.988329 5.287370 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146771 6.635933 8.274188 6.575660 4.716039 27 C 5.187958 5.823469 7.003816 5.292675 4.105376 28 C 7.332085 7.776337 9.373391 7.633557 5.959290 29 C 6.545843 7.093266 8.268673 6.555620 5.487095 30 C 7.507947 7.980751 9.375647 7.629147 6.285987 31 C 8.879505 9.308875 10.672528 8.926955 7.694594 32 H 1.090641 2.805694 2.628628 2.154152 2.109414 33 H 2.845979 1.088594 3.443569 4.164082 2.621313 34 H 2.715226 1.085615 2.893404 4.194194 3.008208 35 H 2.151778 4.155427 3.522561 1.086930 2.716071 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155585 5.039705 3.415712 5.652001 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942927 2.859629 3.754562 6.230481 5.511266 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334677 6.778886 8.536796 6.902042 4.844269 46 H 4.531229 5.256100 6.165923 4.509303 3.695566 47 H 8.270658 8.661524 10.351789 8.615391 6.853901 48 H 7.004954 7.550376 8.521500 6.865141 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380240 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185167 6.825069 4.135130 4.807212 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881466 7.711511 1.466544 9.225505 9.080088 25 C 4.523833 4.143239 7.337639 5.119456 4.774760 26 C 9.087279 9.062019 2.503306 10.448241 10.429218 27 C 8.078000 7.488760 2.473293 9.367062 8.854549 28 C 10.277135 10.048693 3.768772 11.628330 11.426185 29 C 9.392913 8.650066 3.749522 10.663380 10.002933 30 C 10.419177 9.869267 4.258906 11.731116 11.237916 31 C 11.761254 11.082821 5.685943 13.057189 12.439415 32 H 2.761576 3.824062 4.306196 3.977799 4.789454 33 H 4.117273 4.454050 3.617682 5.440106 5.704798 34 H 2.947994 4.202084 4.637307 4.235026 5.204267 35 H 4.566878 3.786223 4.039134 5.583886 4.947052 36 H 3.394648 2.931276 5.316827 4.169758 3.784816 37 H 4.568006 4.564956 4.303039 5.521085 5.514576 38 H 3.952274 2.851348 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694976 7.053581 4.010642 5.209789 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657551 8.076717 5.859170 5.171167 45 H 9.207917 9.452218 2.733507 10.575134 10.796882 46 H 7.318951 6.535629 2.657481 8.560221 7.886846 47 H 11.204513 11.073747 4.641905 12.566114 12.451272 48 H 9.732057 8.733694 4.614226 10.944513 10.048967 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878600 2.532867 9.734279 0.000000 25 C 2.085930 7.652774 5.207254 8.105130 0.000000 26 C 8.906067 3.021464 11.032093 1.398743 9.206086 27 C 8.104423 3.763968 9.682235 1.398495 7.991961 28 C 9.983159 4.400941 12.126407 2.417226 10.079493 29 C 9.272661 4.943521 10.907294 2.417659 8.979656 30 C 10.153749 5.204282 12.074617 2.792577 9.980281 31 C 11.406230 6.607971 13.338708 4.219633 11.089655 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240418 3.776885 6.089428 4.642039 3.879259 34 H 2.643290 4.396712 5.189315 5.919756 4.126104 35 H 6.313299 4.840964 5.711884 4.818367 6.491333 36 H 5.974600 5.788528 4.304076 6.340347 6.423942 37 H 6.864766 4.694055 5.912766 5.331804 7.509857 38 H 3.744708 5.587411 5.047727 5.585477 3.223573 39 H 4.672185 7.181954 3.363874 7.314772 4.223445 40 H 4.584985 8.497379 2.156068 9.953549 5.815335 41 H 5.640012 9.352902 2.136455 9.738877 5.285542 42 H 1.077141 6.814438 4.892909 8.220901 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436307 44 H 3.126614 8.501059 5.733563 8.715846 1.076988 45 H 9.008619 2.724174 11.278826 2.156087 9.527879 46 H 7.515300 4.023433 8.777886 2.138731 7.299302 47 H 10.822135 5.060442 13.114498 3.397067 10.976569 48 H 9.635715 5.881502 11.055438 3.397677 9.127290 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695720 4.976533 6.799545 6.207654 7.024809 34 H 6.917457 6.425286 8.151056 7.736746 8.517284 35 H 6.166094 4.570953 7.090856 5.751009 6.917342 36 H 7.647259 6.265154 8.686712 7.492914 8.623349 37 H 6.512479 5.468145 7.586729 6.707461 7.675692 38 H 6.887044 5.273230 7.747555 6.349514 7.517222 39 H 8.693804 6.914026 9.572511 7.983117 9.260661 40 H 11.119434 10.200997 12.348090 11.524680 12.538547 41 H 11.113135 9.380827 12.035432 10.449430 11.737696 42 H 9.182988 8.602544 10.339687 9.826402 10.637089 43 H 2.913320 4.307050 4.246296 5.305728 5.284606 44 H 9.819669 8.462216 10.591221 9.341140 10.375212 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341766 3.322685 0.000000 34 H 9.886228 2.565251 1.773227 0.000000 35 H 8.152826 3.051509 4.234173 4.681992 0.000000 36 H 9.892005 2.505140 4.715654 4.516770 1.771068 37 H 8.973425 2.479925 4.891431 4.823014 1.768440 38 H 8.688019 4.021711 2.538033 3.479887 3.448046 39 H 10.405975 4.269857 4.487347 4.652018 3.446337 40 H 13.891132 4.515128 6.118418 4.702039 6.468381 41 H 12.874689 5.757677 6.553065 6.206232 5.492564 42 H 11.935983 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593348 5.157136 5.899021 44 H 11.396560 6.843618 4.766001 5.174035 7.100789 45 H 4.570971 6.836610 5.865836 6.895576 6.650212 46 H 4.586521 5.539874 4.524919 5.958738 3.686512 47 H 2.666466 8.938912 7.668187 8.969832 8.116802 48 H 2.667199 8.010818 6.718817 8.293319 5.949829 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929471 4.789102 0.000000 39 H 3.046409 4.599164 2.390650 0.000000 40 H 4.994809 6.192360 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556372 5.338335 4.225047 43 H 6.830800 5.667524 6.562437 8.233633 9.334850 44 H 7.100682 8.264438 3.741265 4.581377 6.583571 45 H 7.981688 6.759194 7.385349 9.195619 11.159099 46 H 5.409136 4.818989 4.404734 5.906540 9.444278 47 H 9.681139 8.514752 8.760346 10.623429 13.249252 48 H 7.714020 7.088291 6.465743 7.962761 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391720 7.460992 0.000000 44 H 5.482550 4.154861 9.288149 0.000000 45 H 11.553776 9.165574 2.252278 10.218973 0.000000 46 H 8.366603 8.073628 4.772867 7.742100 4.281011 47 H 13.082169 11.133673 4.696168 11.496060 2.449882 48 H 10.389596 10.275671 6.323408 9.379203 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896750 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942463449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2544222972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000545 -0.000003466 -0.000002292 2 9 0.000000353 -0.000003678 -0.000000890 3 9 0.000000069 -0.000000316 -0.000000988 4 8 -0.000000218 0.000001681 0.000000476 5 7 -0.000000678 -0.000002015 0.000003059 6 7 0.000000451 0.000000118 -0.000001255 7 7 -0.000001027 -0.000000083 0.000004043 8 7 -0.000001054 -0.000002209 0.000005008 9 7 -0.000000565 0.000005476 0.000000923 10 6 -0.000000211 -0.000000676 0.000000234 11 6 0.000000563 -0.000000638 -0.000002065 12 6 -0.000000178 -0.000002131 0.000001355 13 6 0.000000232 -0.000000268 -0.000000586 14 6 0.000000771 0.000001110 -0.000003168 15 6 0.000000514 -0.000001028 -0.000001703 16 6 0.000000395 -0.000001898 -0.000000738 17 6 0.000000017 0.000001350 0.000000061 18 6 0.000000392 -0.000000504 -0.000001316 19 6 -0.000000100 -0.000002073 -0.000001189 20 6 -0.000000039 0.000001356 -0.000000205 21 6 -0.000000679 -0.000003247 0.000003504 22 6 0.000000486 -0.000002523 -0.000001627 23 6 0.000000570 -0.000000245 -0.000000524 24 6 0.000000117 0.000000648 -0.000000909 25 6 -0.000001468 -0.000000770 0.000005322 26 6 0.000000188 0.000000019 -0.000000980 27 6 -0.000000110 0.000002574 -0.000000132 28 6 -0.000000092 0.000001196 -0.000000387 29 6 -0.000000095 0.000003839 0.000000133 30 6 -0.000000187 0.000003185 0.000000105 31 6 0.000000205 0.000004385 0.000000367 32 1 0.000000731 -0.000001996 -0.000002542 33 1 -0.000000343 -0.000001714 0.000001628 34 1 -0.000000112 -0.000003369 0.000000823 35 1 0.000000577 0.000002333 -0.000002734 36 1 0.000000757 0.000001316 -0.000003480 37 1 0.000001148 0.000000743 -0.000004697 38 1 -0.000000463 0.000001504 0.000001919 39 1 -0.000000171 0.000002608 0.000000323 40 1 0.000000494 -0.000003335 -0.000001308 41 1 -0.000000085 0.000002694 0.000000029 42 1 -0.000000735 -0.000004561 0.000003180 43 1 0.000000497 -0.000003434 -0.000001639 44 1 -0.000001614 0.000000344 0.000006435 45 1 0.000000334 -0.000001485 -0.000001171 46 1 -0.000000035 0.000003125 -0.000000371 47 1 0.000000110 0.000000706 -0.000000425 48 1 -0.000000257 0.000005354 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006435 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000068 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= 3.46D-11 DEPred=-2.04D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.72103192D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.236178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575620 2.602850 2 9 0 -3.555521 -0.939177 1.736272 3 9 0 -6.925960 -0.954081 -1.501467 4 8 0 -0.782201 0.310114 -1.217517 5 7 0 -2.177647 1.986196 0.806215 6 7 0 1.561669 -1.046295 0.238717 7 7 0 -1.968555 2.726217 -0.303412 8 7 0 -3.789706 3.459431 0.799798 9 7 0 8.652788 0.785443 -1.743769 10 6 0 -1.501963 -0.187031 -0.117410 11 6 0 -0.865048 -1.549584 0.272179 12 6 0 -1.371985 0.812379 1.051556 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773333 -2.476934 -0.936282 15 6 0 0.490028 -1.368834 0.889348 16 6 0 -3.929121 -0.765137 0.447862 17 6 0 -3.408109 -0.224627 -1.795766 18 6 0 2.653993 -0.937613 1.067530 19 6 0 -5.261123 -0.958798 0.142362 20 6 0 -4.735914 -0.409059 -2.155702 21 6 0 -3.272548 2.426775 1.439552 22 6 0 2.394061 -1.187743 2.387601 23 6 0 -5.639510 -0.773202 -1.175251 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960280 3.596857 -0.258831 26 6 0 5.119911 -0.548020 1.251927 27 6 0 4.023250 -0.240613 -0.870639 28 6 0 6.329637 -0.198310 0.684497 29 6 0 5.228514 0.109815 -1.449144 30 6 0 6.390533 0.133394 -0.673014 31 6 0 7.638623 0.493323 -1.263959 32 1 0 -1.521605 -1.989187 1.023964 33 1 0 -0.327877 1.109786 1.131701 34 1 0 -1.694861 0.379530 1.993338 35 1 0 -0.095326 -2.053773 -1.672935 36 1 0 -1.753114 -2.610067 -1.391946 37 1 0 -0.396289 -3.451842 -0.632645 38 1 0 -1.016343 1.248795 -1.307207 39 1 0 -2.679268 0.054682 -2.541716 40 1 0 -5.972495 -1.239915 0.903193 41 1 0 -5.070492 -0.274808 -3.173315 42 1 0 -3.641608 1.975411 2.345255 43 1 0 3.068412 -1.165646 3.226099 44 1 0 -3.080684 4.355172 -1.014056 45 1 0 5.090468 -0.809743 2.300127 46 1 0 3.118756 -0.260726 -1.459924 47 1 0 7.229068 -0.182827 1.282632 48 1 0 5.277240 0.366251 -2.497522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943247 3.364722 6.042939 2.975233 0.000000 6 N 2.557740 5.332897 8.664676 3.074767 4.847736 7 N 5.856314 4.484852 6.289340 2.842635 1.350046 8 N 7.009588 4.503286 5.883112 4.799254 2.183849 9 N 9.330413 12.811238 15.677438 9.461601 11.191182 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123270 6.343115 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363438 2.801216 4.992787 15 C 1.744155 4.155521 7.802878 2.979314 4.287146 16 C 5.207236 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311112 5.653466 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786605 3.390834 5.781626 4.212137 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785774 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617689 11.062501 5.106267 6.648224 25 C 6.974719 4.991027 6.162938 4.057805 2.083522 26 C 4.695921 8.697742 12.363215 6.455190 7.737911 27 C 4.961596 8.044984 10.990550 4.849329 6.798650 28 C 6.066682 9.968524 13.455872 7.379322 8.784120 29 C 6.276374 9.402475 12.201059 6.018510 7.966095 30 C 6.750103 10.289755 13.386483 7.195542 8.890146 31 C 8.173335 11.677427 14.638254 8.422945 10.142654 32 H 2.790241 2.397232 6.054445 3.295109 4.035031 33 H 3.243330 3.870587 7.397826 2.522838 2.072604 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383058 4.983770 6.920715 2.503430 5.177218 36 H 4.821976 3.978227 5.432552 3.082297 5.112511 37 H 3.909366 4.680385 7.044876 3.826659 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521694 39 H 6.389516 4.478477 4.487105 2.327576 3.897565 40 H 6.933896 2.574146 2.602535 5.817143 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646909 2.978774 5.845183 4.862383 2.124133 43 H 2.443596 6.793186 11.058125 6.062245 6.581116 44 H 7.928757 5.984973 6.573574 4.656921 3.121043 45 H 4.426281 8.665323 12.604265 6.936580 7.929347 46 H 4.887387 7.431147 10.068704 3.949948 6.183521 47 H 6.765480 10.820592 14.446829 8.406793 9.665294 48 H 7.096325 9.881641 12.314767 6.193415 8.313497 6 7 8 9 10 6 N 0.000000 7 N 5.195020 0.000000 8 N 7.018090 2.251947 0.000000 9 N 7.587455 10.892849 12.978274 0.000000 10 C 3.201719 2.956234 4.401332 10.330040 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566750 2.419630 3.593833 10.407240 1.543436 13 C 4.633327 3.283989 4.146959 11.748493 1.526391 14 C 2.979864 5.376045 6.881345 10.007342 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074038 4.241494 12.865146 2.558287 17 C 5.432583 3.606511 4.522704 12.103230 2.540016 18 C 1.375468 6.055665 7.805570 6.845281 4.386277 19 C 6.824034 4.961759 4.702982 14.149092 3.846347 20 C 6.767487 4.573753 4.959386 13.448192 3.829148 21 C 6.072387 2.197268 1.320271 12.451552 3.520097 22 C 2.308807 6.449268 7.896601 7.754569 4.738725 23 C 7.343764 5.146061 5.023721 14.388272 4.310674 24 C 2.447192 6.821706 8.732721 5.378979 5.498698 25 C 6.500341 1.320424 1.351861 12.040450 4.057646 26 C 3.733089 7.961536 9.779844 4.820118 6.771604 27 C 2.817654 6.710109 8.804713 4.821594 5.576577 28 C 4.863262 8.853746 10.760737 3.501611 7.872557 29 C 4.198953 7.743130 9.879572 3.502704 6.867383 30 C 5.053795 8.759777 10.810595 2.586403 7.918514 31 C 6.446535 9.909910 11.985974 1.159346 9.237303 32 H 3.318469 4.919017 5.906096 10.903082 2.133281 33 H 3.002747 2.713711 4.197053 9.435352 2.149533 34 H 3.964425 3.294983 3.911356 11.009295 2.193960 35 H 2.723060 5.313462 7.082250 9.197590 2.807670 36 H 4.011513 5.450436 6.766849 10.951533 2.749295 37 H 3.221728 6.383481 7.831530 10.053605 3.485251 38 H 3.781992 2.024127 4.125279 9.690065 1.926925 39 H 5.189269 3.556995 4.898071 11.383595 2.705870 40 H 7.565888 5.763475 5.182578 15.000247 4.704875 41 H 7.498180 5.183098 5.600945 13.838213 4.699006 42 H 6.375132 3.221530 2.147717 13.011084 3.913943 43 H 3.347980 7.278399 8.620444 7.726033 5.746744 44 H 7.231648 2.096506 2.143625 12.286164 4.891619 45 H 4.093628 8.313317 9.966660 5.620306 7.049284 46 H 2.434547 6.011662 8.165339 5.639197 4.812362 47 H 5.827069 9.776213 11.615186 3.481901 8.842570 48 H 4.825738 7.930012 10.131613 3.483991 7.206154 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481308 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389900 5.858008 4.258090 2.213695 19 C 4.437495 4.369107 2.443041 4.858855 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528270 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635929 8.274187 6.575659 4.716038 27 C 5.187957 5.823418 7.003794 5.292698 4.105375 28 C 7.332083 7.776324 9.373386 7.633560 5.959289 29 C 6.545842 7.093214 8.268650 6.555644 5.487093 30 C 7.507946 7.980718 9.375632 7.629161 6.285986 31 C 8.879505 9.308838 10.672511 8.926971 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155422 3.522554 1.086930 2.716077 36 H 2.163931 4.222452 2.682635 1.088727 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155589 5.039704 3.415712 5.652006 6.463824 41 H 5.584106 5.719306 3.413945 5.321583 6.972912 42 H 4.942926 2.859631 3.754556 6.230478 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334675 6.778902 8.536803 6.902031 4.844268 46 H 4.531229 5.256030 6.165892 4.509339 3.695564 47 H 8.270656 8.661521 10.351788 8.615389 6.853900 48 H 7.004953 7.550310 8.521469 6.865173 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185164 6.825056 4.135122 4.807208 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711502 1.466544 9.225499 9.080081 25 C 4.523832 4.143243 7.337622 5.119456 4.774763 26 C 9.087279 9.062016 2.503305 10.448241 10.429216 27 C 8.077981 7.488739 2.473292 9.367046 8.854532 28 C 10.277130 10.048686 3.768772 11.628326 11.426180 29 C 9.392893 8.650043 3.749521 10.663363 10.002914 30 C 10.419164 9.869252 4.258906 11.731105 11.237902 31 C 11.761239 11.082804 5.685944 13.057176 12.439400 32 H 2.761580 3.824061 4.306196 3.977804 4.789454 33 H 4.117272 4.454049 3.617666 5.440106 5.704797 34 H 2.947996 4.202087 4.637296 4.235028 5.204269 35 H 4.566875 3.786211 4.039147 5.583882 4.947041 36 H 3.394653 2.931280 5.316833 4.169763 3.784819 37 H 4.568017 4.564956 4.303041 5.521098 5.514579 38 H 3.952273 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694970 7.053572 4.010629 5.209781 43 H 7.539528 8.249241 2.209788 8.884446 9.510190 44 H 5.392088 4.657557 8.076700 5.859171 5.171174 45 H 9.207924 9.452222 2.733506 10.575141 10.796886 46 H 7.318924 6.535600 2.657480 8.560199 7.886822 47 H 11.204512 11.073744 4.641905 12.566114 12.451270 48 H 9.732030 8.733664 4.614226 10.944489 10.048940 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878574 2.532867 9.734272 0.000000 25 C 2.085930 7.652775 5.207256 8.105097 0.000000 26 C 8.906064 3.021466 11.032091 1.398743 9.206078 27 C 8.104358 3.763967 9.682219 1.398494 7.991882 28 C 9.983143 4.400943 12.126402 2.417226 10.079470 29 C 9.272590 4.943520 10.907276 2.417658 8.979568 30 C 10.153702 5.204282 12.074605 2.792577 9.980222 31 C 11.406176 6.607973 13.338694 4.219634 11.089587 32 H 4.768568 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776886 6.089427 4.642010 3.879259 34 H 2.643291 4.396711 5.189316 5.919737 4.126105 35 H 6.313290 4.840972 5.711876 4.818383 6.491322 36 H 5.974600 5.788527 4.304079 6.340357 6.423948 37 H 6.864766 4.694048 5.912774 5.331812 7.509857 38 H 3.744701 5.587412 5.047728 5.585457 3.223567 39 H 4.672184 7.181954 3.363874 7.314763 4.223451 40 H 4.584977 8.497379 2.156069 9.953544 5.815333 41 H 5.640008 9.352902 2.136454 9.738871 5.285547 42 H 1.077141 6.814443 4.892897 8.220879 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501059 5.733567 8.715811 1.076988 45 H 9.008644 2.724178 11.278830 2.156086 9.527902 46 H 7.515211 4.023430 8.777864 2.138730 7.299195 47 H 10.822134 5.060445 13.114496 3.397066 10.976562 48 H 9.635620 5.881500 11.055414 3.397676 9.127173 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695715 4.976470 6.799529 6.207590 7.024768 34 H 6.917453 6.425243 8.151045 7.736701 8.517254 35 H 6.166101 4.570984 7.090866 5.751040 6.917362 36 H 7.647260 6.265179 8.686717 7.492940 8.623365 37 H 6.512469 5.468177 7.586726 6.707494 7.675708 38 H 6.887040 5.273180 7.747542 6.349460 7.517189 39 H 8.693801 6.914004 9.572504 7.983092 9.260644 40 H 11.119434 10.200981 12.348086 11.524663 12.538536 41 H 11.113133 9.380812 12.035427 10.449412 11.737684 42 H 9.182989 8.602488 10.339676 9.826341 10.637050 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819661 8.462133 10.591196 9.341045 10.375147 45 H 1.080782 3.393615 2.125947 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341722 3.322684 0.000000 34 H 9.886195 2.565254 1.773228 0.000000 35 H 8.152847 3.051509 4.234167 4.681990 0.000000 36 H 9.892024 2.505136 4.715655 4.516773 1.771068 37 H 8.973444 2.479929 4.891426 4.823017 1.768440 38 H 8.687982 4.021713 2.538027 3.479886 3.448040 39 H 10.405957 4.269855 4.487347 4.652021 3.446320 40 H 13.891119 4.515132 6.118417 4.702040 6.468379 41 H 12.874675 5.757677 6.553065 6.206235 5.492552 42 H 11.935938 4.685964 3.633570 2.541752 6.704945 43 H 6.618128 5.157119 4.593351 5.157135 5.899028 44 H 11.396485 6.843621 4.766000 5.174036 7.100779 45 H 4.570972 6.836606 5.865856 6.895591 6.650209 46 H 4.586522 5.539876 4.524832 5.958679 3.686558 47 H 2.666467 8.938910 7.668183 8.969830 8.116807 48 H 2.667200 8.010820 6.718738 8.293262 5.949867 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046411 4.599159 2.390657 0.000000 40 H 4.994813 6.192374 5.970175 4.938495 0.000000 41 H 4.430767 6.196509 4.715915 2.495081 4.285202 42 H 6.209645 6.989639 4.556366 5.338331 4.225032 43 H 6.830799 5.667517 6.562439 8.233633 9.334850 44 H 7.100690 8.264437 3.741260 4.581385 6.583571 45 H 7.981678 6.759167 7.385362 9.195622 11.159105 46 H 5.409172 4.819041 4.404659 5.906509 9.444257 47 H 9.681139 8.514741 8.760342 10.623426 13.249252 48 H 7.714055 7.088338 6.465672 7.962728 11.861752 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391720 7.460999 0.000000 44 H 5.482559 4.154860 9.288150 0.000000 45 H 11.553779 9.165602 2.252287 10.218996 0.000000 46 H 8.366582 8.073551 4.772863 7.741988 4.281010 47 H 13.082167 11.133676 4.696173 11.496052 2.449883 48 H 10.389572 10.275589 6.323406 9.379076 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953231978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554991395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000671 -0.000003338 -0.000001987 2 9 0.000000378 -0.000003652 -0.000001134 3 9 0.000000326 -0.000000281 -0.000000851 4 8 -0.000000192 0.000001281 0.000000688 5 7 -0.000000832 -0.000001750 0.000003065 6 7 0.000000265 0.000000222 -0.000001516 7 7 -0.000000905 -0.000000355 0.000003972 8 7 -0.000001349 -0.000002690 0.000005353 9 7 -0.000000267 0.000005395 0.000000853 10 6 0.000000200 -0.000000154 -0.000000245 11 6 0.000000486 -0.000000740 -0.000001987 12 6 -0.000000334 -0.000001885 0.000001338 13 6 -0.000000014 -0.000000401 -0.000000103 14 6 0.000000790 0.000001014 -0.000003382 15 6 0.000000445 -0.000001094 -0.000001814 16 6 0.000000187 -0.000002057 -0.000000739 17 6 -0.000000060 0.000001336 -0.000000091 18 6 0.000000285 -0.000000597 -0.000001284 19 6 0.000000553 -0.000001999 -0.000000837 20 6 0.000000069 0.000001407 -0.000000263 21 6 -0.000000879 -0.000003059 0.000003818 22 6 0.000000444 -0.000002553 -0.000001568 23 6 -0.000000079 -0.000000341 -0.000000823 24 6 0.000000263 0.000000716 -0.000000786 25 6 -0.000001094 -0.000000609 0.000005295 26 6 0.000000225 0.000000016 -0.000000735 27 6 0.000000103 0.000002629 -0.000000527 28 6 0.000000150 0.000001265 -0.000000439 29 6 -0.000000119 0.000003832 0.000000051 30 6 -0.000000073 0.000003139 0.000000003 31 6 -0.000000586 0.000004430 0.000000624 32 1 0.000000666 -0.000001950 -0.000002599 33 1 -0.000000392 -0.000001694 0.000001758 34 1 -0.000000066 -0.000003383 0.000000704 35 1 0.000000612 0.000002295 -0.000002725 36 1 0.000000837 0.000001359 -0.000003426 37 1 0.000001121 0.000000752 -0.000004672 38 1 -0.000000559 0.000001457 0.000001955 39 1 -0.000000161 0.000002654 0.000000342 40 1 0.000000392 -0.000003342 -0.000001365 41 1 -0.000000066 0.000002697 -0.000000062 42 1 -0.000000525 -0.000004522 0.000002952 43 1 0.000000516 -0.000003493 -0.000001609 44 1 -0.000001577 0.000000383 0.000006324 45 1 0.000000346 -0.000001449 -0.000001237 46 1 0.000000008 0.000003114 -0.000000348 47 1 0.000000066 0.000000703 -0.000000408 48 1 -0.000000275 0.000005292 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000057 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= -1.59D-11 DEPred=-1.24D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.30090536D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00000 0.00000 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0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05217 -0.00000 0.00000 -0.00005 -0.00005 -3.05222 D90 0.08932 -0.00000 0.00000 -0.00005 -0.00005 0.08927 D91 0.09316 -0.00000 0.00000 -0.00005 -0.00005 0.09311 D92 -3.04853 -0.00000 0.00000 -0.00005 -0.00005 -3.04859 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.961433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575582 2.602846 2 9 0 -3.555521 -0.939208 1.736261 3 9 0 -6.925955 -0.954100 -1.501483 4 8 0 -0.782205 0.310146 -1.217508 5 7 0 -2.177674 1.986196 0.806240 6 7 0 1.561676 -1.046284 0.238708 7 7 0 -1.968591 2.726228 -0.303382 8 7 0 -3.789745 3.459418 0.799840 9 7 0 8.652821 0.785362 -1.743776 10 6 0 -1.501967 -0.187015 -0.117408 11 6 0 -0.865042 -1.549567 0.272169 12 6 0 -1.372002 0.812385 1.051569 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773319 -2.476905 -0.936300 15 6 0 0.490032 -1.368813 0.889341 16 6 0 -3.929120 -0.765153 0.447853 17 6 0 -3.408111 -0.224606 -1.795767 18 6 0 2.653998 -0.937596 1.067523 19 6 0 -5.261119 -0.958823 0.142348 20 6 0 -4.735914 -0.409046 -2.155708 21 6 0 -3.272577 2.426761 1.439584 22 6 0 2.394062 -1.187712 2.387597 23 6 0 -5.639507 -0.773212 -1.175264 24 6 0 3.949914 -0.572970 0.485800 25 6 0 -2.960323 3.596860 -0.258789 26 6 0 5.119908 -0.547961 1.251938 27 6 0 4.023279 -0.240688 -0.870664 28 6 0 6.329640 -0.198270 0.684508 29 6 0 5.228547 0.109720 -1.449169 30 6 0 6.390554 0.133355 -0.673022 31 6 0 7.638649 0.493263 -1.263967 32 1 0 -1.521597 -1.989182 1.023948 33 1 0 -0.327897 1.109801 1.131723 34 1 0 -1.694876 0.379521 1.993345 35 1 0 -0.095306 -2.053737 -1.672945 36 1 0 -1.753097 -2.610034 -1.391973 37 1 0 -0.396276 -3.451816 -0.632670 38 1 0 -1.016357 1.248824 -1.307192 39 1 0 -2.679272 0.054722 -2.541712 40 1 0 -5.972491 -1.239958 0.903173 41 1 0 -5.070490 -0.274785 -3.173320 42 1 0 -3.641630 1.975385 2.345284 43 1 0 3.068412 -1.165615 3.226095 44 1 0 -3.080735 4.355180 -1.014007 45 1 0 5.090451 -0.809619 2.300154 46 1 0 3.118795 -0.260844 -1.459962 47 1 0 7.229060 -0.182742 1.282657 48 1 0 5.277288 0.366096 -2.497561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524674 4.239918 6.278902 0.000000 5 N 4.943226 3.364727 6.042938 2.975237 0.000000 6 N 2.557741 5.332901 8.664678 3.074776 4.847759 7 N 5.856294 4.484853 6.289334 2.842638 1.350046 8 N 7.009564 4.503293 5.883115 4.799261 2.183849 9 N 9.330413 12.811261 15.677458 9.461634 11.191256 10 C 3.789581 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546213 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953800 4.153040 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653485 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349761 4.126653 4.588563 21 C 5.786582 3.390844 5.781632 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032796 5.785772 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617698 11.062508 5.106281 6.648259 25 C 6.974698 4.991031 6.162935 4.057811 2.083522 26 C 4.695919 8.697742 12.363216 6.455189 7.737914 27 C 4.961599 8.045010 10.990569 4.849371 6.798738 28 C 6.066681 9.968529 13.455877 7.379329 8.784140 29 C 6.276377 9.402503 12.201081 6.018553 7.966188 30 C 6.750103 10.289773 13.386497 7.195568 8.890206 31 C 8.173335 11.677447 14.638270 8.422973 10.142722 32 H 2.790246 2.397223 6.054443 3.295107 4.035030 33 H 3.243307 3.870589 7.397826 2.522841 2.072603 34 H 3.182722 2.295024 6.430906 3.338766 2.055168 35 H 4.383061 4.983768 6.920720 2.503436 5.177226 36 H 4.821986 3.978220 5.432547 3.082291 5.112507 37 H 3.909385 4.680369 7.044865 3.826661 5.900493 38 H 5.133774 4.527409 6.309831 0.971590 2.521699 39 H 6.389512 4.478477 4.487106 2.327578 3.897560 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180789 2.588292 4.749392 5.414546 42 H 5.646884 2.978788 5.845194 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581112 44 H 7.928736 5.984976 6.573569 4.656926 3.121042 45 H 4.426278 8.665310 12.604259 6.936564 7.929314 46 H 4.887392 7.431184 10.068730 3.950015 6.183643 47 H 6.765478 10.820591 14.446830 8.406791 9.665295 48 H 7.096328 9.881678 12.314797 6.193474 8.313620 6 7 8 9 10 6 N 0.000000 7 N 5.195045 0.000000 8 N 7.018114 2.251947 0.000000 9 N 7.587457 10.892938 12.978367 0.000000 10 C 3.201729 2.956232 4.401334 10.330068 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566771 2.419629 3.593833 10.407293 1.543437 13 C 4.633333 3.283985 4.146961 11.748519 1.526392 14 C 2.979853 5.376045 6.881347 10.007323 2.538723 15 C 1.294515 4.923087 6.452621 8.843353 2.525520 16 C 5.501965 4.074036 4.241499 12.865169 2.558288 17 C 5.432589 3.606502 4.522704 12.103256 2.540017 18 C 1.375469 6.055685 7.805588 6.845280 4.386283 19 C 6.824037 4.961756 4.702987 14.149112 3.846347 20 C 6.767491 4.573744 4.959386 13.448216 3.829148 21 C 6.072409 2.197269 1.320270 12.451630 3.520101 22 C 2.308807 6.449266 7.896598 7.754568 4.738722 23 C 7.343767 5.146055 5.023725 14.388293 4.310675 24 C 2.447194 6.821746 8.732760 5.378979 5.498711 25 C 6.500366 1.320424 1.351861 12.040549 4.057647 26 C 3.733092 7.961543 9.779847 4.820117 6.771604 27 C 2.817655 6.710209 8.804812 4.821593 5.576613 28 C 4.863264 8.853771 10.760759 3.501609 7.872564 29 C 4.198954 7.743239 9.879682 3.502704 6.867420 30 C 5.053796 8.759847 10.810666 2.586403 7.918537 31 C 6.446537 9.909991 11.986057 1.159346 9.237328 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002776 2.713713 4.197051 9.435414 2.149535 34 H 3.964442 3.294982 3.911354 11.009342 2.193959 35 H 2.723044 5.313470 7.082261 9.197566 2.807675 36 H 4.011503 5.450428 6.766847 10.951511 2.749291 37 H 3.221718 6.383482 7.831530 10.053576 3.485251 38 H 3.782008 2.024132 4.125287 9.690119 1.926924 39 H 5.189276 3.556984 4.898069 11.383622 2.705870 40 H 7.565890 5.763473 5.182585 15.000267 4.704876 41 H 7.498185 5.183088 5.600944 13.838236 4.699006 42 H 6.375150 3.221530 2.147717 13.011152 3.913947 43 H 3.347980 7.278396 8.620439 7.726031 5.746742 44 H 7.231673 2.096506 2.143625 12.286273 4.891619 45 H 4.093632 8.313284 9.966620 5.620303 7.049271 46 H 2.434546 6.011803 8.165475 5.639197 4.812415 47 H 5.827073 9.776217 11.615185 3.481899 8.842570 48 H 4.825739 7.930158 10.131761 3.483992 7.206202 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847734 4.481989 17 C 3.535403 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389916 5.858012 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858849 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468624 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528299 6.988331 5.287368 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146771 6.635932 8.274188 6.575663 4.716040 27 C 5.187959 5.823486 7.003823 5.292667 4.105376 28 C 7.332085 7.776339 9.373392 7.633559 5.959291 29 C 6.545844 7.093284 8.268681 6.555613 5.487095 30 C 7.507948 7.980762 9.375652 7.629145 6.285988 31 C 8.879506 9.308887 10.672533 8.926952 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621314 34 H 2.715226 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651999 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511267 43 H 4.934082 5.325254 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334678 6.778876 8.536793 6.902049 4.844270 46 H 4.531229 5.256126 6.165934 4.509290 3.695566 47 H 8.270658 8.661521 10.351788 8.615395 6.853901 48 H 7.004954 7.550400 8.521511 6.865131 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185166 6.825073 4.135130 4.807212 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711513 1.466544 9.225507 9.080090 25 C 4.523834 4.143238 7.337642 5.119456 4.774758 26 C 9.087279 9.062018 2.503306 10.448241 10.429218 27 C 8.078007 7.488766 2.473293 9.367068 8.854555 28 C 10.277135 10.048693 3.768772 11.628331 11.426186 29 C 9.392921 8.650073 3.749522 10.663387 10.002939 30 C 10.419181 9.869271 4.258906 11.731120 11.237919 31 C 11.761259 11.082827 5.685943 13.057193 12.439420 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617686 5.440106 5.704797 34 H 2.947994 4.202084 4.637311 4.235026 5.204267 35 H 4.566876 3.786222 4.039135 5.583883 4.947050 36 H 3.394646 2.931277 5.316827 4.169755 3.784816 37 H 4.568005 4.564956 4.303038 5.521084 5.514576 38 H 3.952274 2.851348 4.887864 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694976 7.053585 4.010643 5.209789 43 H 7.539526 8.249239 2.209788 8.884445 9.510190 44 H 5.392087 4.657550 8.076721 5.859169 5.171165 45 H 9.207913 9.452215 2.733507 10.575132 10.796880 46 H 7.318961 6.535639 2.657482 8.560230 7.886854 47 H 11.204512 11.073746 4.641905 12.566113 12.451272 48 H 9.732067 8.733704 4.614226 10.944522 10.048975 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878608 2.532867 9.734280 0.000000 25 C 2.085930 7.652772 5.207254 8.105138 0.000000 26 C 8.906065 3.021463 11.032092 1.398743 9.206083 27 C 8.104446 3.763969 9.682241 1.398495 7.991987 28 C 9.983161 4.400940 12.126408 2.417226 10.079495 29 C 9.272685 4.943522 10.907300 2.417659 8.979685 30 C 10.153764 5.204282 12.074621 2.792577 9.980298 31 C 11.406247 6.607971 13.338712 4.219633 11.089675 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240418 3.776883 6.089427 4.642047 3.879259 34 H 2.643290 4.396711 5.189314 5.919762 4.126104 35 H 6.313299 4.840966 5.711881 4.818366 6.491333 36 H 5.974599 5.788529 4.304074 6.340346 6.423942 37 H 6.864766 4.694057 5.912765 5.331800 7.509857 38 H 3.744709 5.587408 5.047727 5.585481 3.223573 39 H 4.672184 7.181953 3.363874 7.314774 4.223443 40 H 4.584986 8.497379 2.156068 9.953551 5.815335 41 H 5.640011 9.352901 2.136455 9.738878 5.285540 42 H 1.077141 6.814437 4.892909 8.220908 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501057 5.733562 8.715854 1.076988 45 H 9.008606 2.724172 11.278823 2.156087 9.527865 46 H 7.515333 4.023435 8.777894 2.138731 7.299340 47 H 10.822131 5.060441 13.114497 3.397067 10.976565 48 H 9.635748 5.881502 11.055446 3.397677 9.127331 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489068 8.365823 33 H 5.695718 4.976555 6.799547 6.207675 7.024822 34 H 6.917456 6.425302 8.151058 7.736762 8.517293 35 H 6.166098 4.570946 7.090858 5.751003 6.917340 36 H 7.647262 6.265148 8.686714 7.492909 8.623347 37 H 6.512482 5.468131 7.586730 6.707447 7.675685 38 H 6.887041 5.273247 7.747556 6.349531 7.517232 39 H 8.693803 6.914033 9.572512 7.983124 9.260665 40 H 11.119434 10.201002 12.348091 11.524686 12.538550 41 H 11.113134 9.380832 12.035433 10.449436 11.737699 42 H 9.182986 8.602565 10.339689 9.826425 10.637102 43 H 2.913319 4.307051 4.246295 5.305729 5.284606 44 H 9.819667 8.462244 10.591224 9.341171 10.375230 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341780 3.322684 0.000000 34 H 9.886238 2.565250 1.773227 0.000000 35 H 8.152824 3.051509 4.234174 4.681992 0.000000 36 H 9.892003 2.505139 4.715655 4.516769 1.771068 37 H 8.973417 2.479925 4.891432 4.823014 1.768440 38 H 8.688030 4.021711 2.538032 3.479887 3.448046 39 H 10.405981 4.269858 4.487346 4.652018 3.446336 40 H 13.891137 4.515128 6.118418 4.702039 6.468378 41 H 12.874694 5.757678 6.553065 6.206232 5.492563 42 H 11.935999 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593346 5.157134 5.899022 44 H 11.396582 6.843618 4.766001 5.174035 7.100789 45 H 4.570971 6.836611 5.865825 6.895568 6.650220 46 H 4.586521 5.539873 4.524951 5.958760 3.686498 47 H 2.666466 8.938913 7.668184 8.969830 8.116806 48 H 2.667199 8.010817 6.718846 8.293340 5.949819 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046411 4.599165 2.390649 0.000000 40 H 4.994806 6.192358 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556372 5.338334 4.225048 43 H 6.830801 5.667526 6.562434 8.233632 9.334850 44 H 7.100682 8.264438 3.741265 4.581375 6.583571 45 H 7.981694 6.759204 7.385340 9.195616 11.159097 46 H 5.409126 4.818967 4.404761 5.906551 9.444286 47 H 9.681143 8.514757 8.760343 10.623428 13.249251 48 H 7.714012 7.088272 6.465768 7.962772 11.861784 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482548 4.154861 9.288147 0.000000 45 H 11.553774 9.165562 2.252275 10.218958 0.000000 46 H 8.366611 8.073658 4.772869 7.742140 4.281011 47 H 13.082169 11.133669 4.696167 11.496056 2.449882 48 H 10.389604 10.275702 6.323409 9.379247 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622119 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939810689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541570225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000552 -0.000003474 -0.000002283 2 9 0.000000341 -0.000003685 -0.000000881 3 9 0.000000082 -0.000000313 -0.000000982 4 8 -0.000000208 0.000001677 0.000000492 5 7 -0.000000604 -0.000002041 0.000003046 6 7 0.000000441 0.000000155 -0.000001250 7 7 -0.000001081 -0.000000098 0.000004107 8 7 -0.000001019 -0.000002150 0.000004979 9 7 -0.000000563 0.000005482 0.000000923 10 6 -0.000000228 -0.000000659 0.000000233 11 6 0.000000562 -0.000000637 -0.000002039 12 6 -0.000000183 -0.000002094 0.000001351 13 6 0.000000223 -0.000000269 -0.000000582 14 6 0.000000771 0.000001104 -0.000003170 15 6 0.000000526 -0.000001047 -0.000001720 16 6 0.000000361 -0.000001893 -0.000000769 17 6 0.000000019 0.000001345 0.000000072 18 6 0.000000383 -0.000000548 -0.000001309 19 6 -0.000000076 -0.000002066 -0.000001182 20 6 -0.000000051 0.000001352 -0.000000195 21 6 -0.000000694 -0.000003298 0.000003488 22 6 0.000000492 -0.000002498 -0.000001643 23 6 0.000000561 -0.000000254 -0.000000521 24 6 0.000000095 0.000000644 -0.000000914 25 6 -0.000001497 -0.000000752 0.000005282 26 6 0.000000192 0.000000017 -0.000000977 27 6 -0.000000111 0.000002578 -0.000000136 28 6 -0.000000071 0.000001189 -0.000000376 29 6 -0.000000119 0.000003840 0.000000124 30 6 -0.000000183 0.000003178 0.000000119 31 6 0.000000212 0.000004388 0.000000359 32 1 0.000000738 -0.000001993 -0.000002551 33 1 -0.000000336 -0.000001718 0.000001637 34 1 -0.000000104 -0.000003371 0.000000809 35 1 0.000000585 0.000002333 -0.000002741 36 1 0.000000764 0.000001319 -0.000003474 37 1 0.000001149 0.000000742 -0.000004697 38 1 -0.000000466 0.000001501 0.000001914 39 1 -0.000000164 0.000002611 0.000000320 40 1 0.000000493 -0.000003332 -0.000001314 41 1 -0.000000087 0.000002694 0.000000021 42 1 -0.000000736 -0.000004569 0.000003190 43 1 0.000000492 -0.000003430 -0.000001640 44 1 -0.000001609 0.000000337 0.000006449 45 1 0.000000334 -0.000001487 -0.000001165 46 1 -0.000000031 0.000003127 -0.000000368 47 1 0.000000108 0.000000705 -0.000000429 48 1 -0.000000255 0.000005359 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006449 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 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= -5.32D-11 DEPred=-1.96D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.54852158D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004116 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.743681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575618 2.602849 2 9 0 -3.555522 -0.939180 1.736271 3 9 0 -6.925960 -0.954080 -1.501470 4 8 0 -0.782201 0.310116 -1.217515 5 7 0 -2.177648 1.986195 0.806218 6 7 0 1.561670 -1.046295 0.238716 7 7 0 -1.968555 2.726218 -0.303409 8 7 0 -3.789707 3.459430 0.799801 9 7 0 8.652790 0.785439 -1.743770 10 6 0 -1.501964 -0.187031 -0.117409 11 6 0 -0.865048 -1.549584 0.272178 12 6 0 -1.371986 0.812378 1.051558 13 6 0 -2.968244 -0.396571 -0.486171 14 6 0 -0.773333 -2.476933 -0.936283 15 6 0 0.490028 -1.368834 0.889347 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408109 -0.224625 -1.795766 18 6 0 2.653993 -0.937612 1.067529 19 6 0 -5.261123 -0.958799 0.142361 20 6 0 -4.735914 -0.409057 -2.155703 21 6 0 -3.272550 2.426773 1.439554 22 6 0 2.394061 -1.187741 2.387601 23 6 0 -5.639509 -0.773201 -1.175252 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960281 3.596857 -0.258827 26 6 0 5.119910 -0.548012 1.251928 27 6 0 4.023253 -0.240622 -0.870642 28 6 0 6.329636 -0.198303 0.684499 29 6 0 5.228516 0.109805 -1.449147 30 6 0 6.390534 0.133392 -0.673015 31 6 0 7.638624 0.493320 -1.263960 32 1 0 -1.521604 -1.989188 1.023963 33 1 0 -0.327878 1.109785 1.131704 34 1 0 -1.694862 0.379529 1.993340 35 1 0 -0.095327 -2.053769 -1.672937 36 1 0 -1.753114 -2.610066 -1.391947 37 1 0 -0.396287 -3.451841 -0.632648 38 1 0 -1.016343 1.248797 -1.307204 39 1 0 -2.679268 0.054686 -2.541716 40 1 0 -5.972496 -1.239917 0.903191 41 1 0 -5.070491 -0.274805 -3.173315 42 1 0 -3.641611 1.975408 2.345256 43 1 0 3.068412 -1.165644 3.226098 44 1 0 -3.080685 4.355173 -1.014051 45 1 0 5.090465 -0.809727 2.300130 46 1 0 3.118760 -0.260741 -1.459928 47 1 0 7.229066 -0.182814 1.282636 48 1 0 5.277244 0.366234 -2.497526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074767 4.847737 7 N 5.856312 4.484852 6.289340 2.842635 1.350046 8 N 7.009586 4.503286 5.883111 4.799253 2.183849 9 N 9.330414 12.811240 15.677438 9.461603 11.191186 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155522 7.802878 2.979314 4.287146 16 C 5.207236 1.352726 3.580032 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311112 5.653467 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786604 3.390834 5.781625 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032800 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062501 5.106268 6.648225 25 C 6.974717 4.991028 6.162938 4.057805 2.083522 26 C 4.695920 8.697742 12.363214 6.455188 7.737908 27 C 4.961596 8.044987 10.990552 4.849332 6.798657 28 C 6.066682 9.968524 13.455872 7.379321 8.784118 29 C 6.276375 9.402478 12.201060 6.018513 7.966102 30 C 6.750103 10.289757 13.386484 7.195543 8.890149 31 C 8.173335 11.677429 14.638254 8.422946 10.142658 32 H 2.790241 2.397232 6.054446 3.295109 4.035031 33 H 3.243328 3.870588 7.397826 2.522838 2.072604 34 H 3.182740 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983770 6.920713 2.503430 5.177218 36 H 4.821976 3.978226 5.432552 3.082299 5.112512 37 H 3.909367 4.680386 7.044877 3.826659 5.900493 38 H 5.133786 4.527407 6.309832 0.971590 2.521693 39 H 6.389516 4.478478 4.487105 2.327576 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414549 42 H 5.646908 2.978774 5.845182 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062243 6.581114 44 H 7.928755 5.984974 6.573574 4.656921 3.121043 45 H 4.426281 8.665321 12.604264 6.936576 7.929340 46 H 4.887387 7.431151 10.068706 3.949954 6.183533 47 H 6.765480 10.820592 14.446828 8.406791 9.665290 48 H 7.096326 9.881645 12.314769 6.193420 8.313508 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892853 12.978278 0.000000 10 C 3.201720 2.956234 4.401331 10.330042 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407243 1.543436 13 C 4.633327 3.283990 4.146958 11.748495 1.526391 14 C 2.979863 5.376045 6.881344 10.007342 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074038 4.241493 12.865147 2.558287 17 C 5.432583 3.606511 4.522703 12.103231 2.540016 18 C 1.375468 6.055665 7.805570 6.845281 4.386277 19 C 6.824035 4.961760 4.702981 14.149093 3.846347 20 C 6.767487 4.573753 4.959385 13.448193 3.829148 21 C 6.072388 2.197268 1.320271 12.451556 3.520097 22 C 2.308807 6.449266 7.896600 7.754570 4.738724 23 C 7.343764 5.146061 5.023720 14.388272 4.310674 24 C 2.447193 6.821706 8.732723 5.378979 5.498698 25 C 6.500342 1.320424 1.351861 12.040454 4.057646 26 C 3.733090 7.961532 9.779841 4.820118 6.771603 27 C 2.817654 6.710116 8.804721 4.821594 5.576580 28 C 4.863262 8.853743 10.760735 3.501611 7.872556 29 C 4.198953 7.743137 9.879580 3.502704 6.867386 30 C 5.053795 8.759779 10.810598 2.586403 7.918516 31 C 6.446536 9.909914 11.985978 1.159346 9.237305 32 H 3.318469 4.919018 5.906096 10.903082 2.133281 33 H 3.002749 2.713711 4.197053 9.435356 2.149533 34 H 3.964427 3.294983 3.911356 11.009298 2.193960 35 H 2.723061 5.313461 7.082248 9.197590 2.807669 36 H 4.011513 5.450437 6.766849 10.951533 2.749295 37 H 3.221726 6.383481 7.831530 10.053602 3.485251 38 H 3.781992 2.024126 4.125278 9.690068 1.926925 39 H 5.189268 3.556995 4.898070 11.383595 2.705870 40 H 7.565888 5.763475 5.182578 15.000248 4.704875 41 H 7.498180 5.183098 5.600944 13.838213 4.699006 42 H 6.375134 3.221530 2.147717 13.011089 3.913943 43 H 3.347980 7.278396 8.620442 7.726033 5.746743 44 H 7.231649 2.096506 2.143625 12.286168 4.891619 45 H 4.093628 8.313308 9.966652 5.620306 7.049281 46 H 2.434546 6.011675 8.165352 5.639197 4.812367 47 H 5.827070 9.776208 11.615181 3.481901 8.842568 48 H 4.825738 7.930024 10.131625 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389901 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495274 24 C 4.917639 5.528272 6.988321 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146770 6.635927 8.274186 6.575661 4.716038 27 C 5.187957 5.823424 7.003796 5.292696 4.105375 28 C 7.332083 7.776323 9.373385 7.633561 5.959289 29 C 6.545842 7.093220 8.268652 6.555641 5.487093 30 C 7.507947 7.980720 9.375633 7.629161 6.285986 31 C 8.879505 9.308841 10.672512 8.926970 7.694594 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155422 3.522552 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155589 5.039704 3.415712 5.652006 6.463824 41 H 5.584106 5.719306 3.413945 5.321583 6.972912 42 H 4.942926 2.859631 3.754555 6.230478 5.511267 43 H 4.934082 5.325255 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334676 6.778897 8.536801 6.902035 4.844268 46 H 4.531228 5.256039 6.165896 4.509334 3.695564 47 H 8.270656 8.661518 10.351787 8.615391 6.853900 48 H 7.004953 7.550318 8.521472 6.865170 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185162 6.825057 4.135122 4.807207 22 C 6.627504 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523832 4.143243 7.337622 5.119456 4.774763 26 C 9.087279 9.062015 2.503305 10.448241 10.429215 27 C 8.077984 7.488741 2.473292 9.367048 8.854533 28 C 10.277130 10.048685 3.768772 11.628326 11.426179 29 C 9.392895 8.650045 3.749521 10.663365 10.002915 30 C 10.419165 9.869252 4.258906 11.731106 11.237903 31 C 11.761241 11.082805 5.685944 13.057177 12.439400 32 H 2.761581 3.824062 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617666 5.440106 5.704797 34 H 2.947996 4.202087 4.637297 4.235028 5.204269 35 H 4.566874 3.786209 4.039149 5.583880 4.947038 36 H 3.394652 2.931280 5.316834 4.169762 3.784820 37 H 4.568018 4.564957 4.303040 5.521099 5.514580 38 H 3.952273 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694969 7.053573 4.010628 5.209780 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392088 4.657557 8.076700 5.859172 5.171173 45 H 9.207922 9.452220 2.733507 10.575140 10.796884 46 H 7.318928 6.535603 2.657480 8.560202 7.886825 47 H 11.204512 11.073743 4.641905 12.566113 12.451269 48 H 9.732033 8.733666 4.614226 10.944492 10.048943 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878576 2.532867 9.734272 0.000000 25 C 2.085930 7.652773 5.207255 8.105098 0.000000 26 C 8.906062 3.021466 11.032090 1.398743 9.206074 27 C 8.104366 3.763967 9.682221 1.398494 7.991890 28 C 9.983141 4.400943 12.126402 2.417226 10.079467 29 C 9.272597 4.943520 10.907277 2.417658 8.979576 30 C 10.153706 5.204283 12.074606 2.792577 9.980225 31 C 11.406180 6.607973 13.338695 4.219634 11.089591 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776884 6.089426 4.642012 3.879258 34 H 2.643291 4.396711 5.189317 5.919738 4.126105 35 H 6.313288 4.840973 5.711874 4.818384 6.491321 36 H 5.974599 5.788528 4.304079 6.340357 6.423948 37 H 6.864766 4.694048 5.912775 5.331810 7.509857 38 H 3.744700 5.587410 5.047728 5.585457 3.223566 39 H 4.672183 7.181953 3.363874 7.314763 4.223450 40 H 4.584976 8.497380 2.156069 9.953544 5.815334 41 H 5.640007 9.352902 2.136454 9.738870 5.285546 42 H 1.077141 6.814443 4.892896 8.220882 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501057 5.733567 8.715811 1.076988 45 H 9.008638 2.724177 11.278829 2.156086 9.527894 46 H 7.515223 4.023431 8.777866 2.138730 7.299209 47 H 10.822130 5.060444 13.114495 3.397067 10.976557 48 H 9.635632 5.881500 11.055416 3.397676 9.127186 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695712 4.976477 6.799528 6.207597 7.024771 34 H 6.917451 6.425248 8.151044 7.736706 8.517256 35 H 6.166104 4.570982 7.090868 5.751038 6.917363 36 H 7.647262 6.265177 8.686719 7.492939 8.623366 37 H 6.512471 5.468171 7.586727 6.707488 7.675706 38 H 6.887037 5.273185 7.747540 6.349465 7.517190 39 H 8.693799 6.914005 9.572503 7.983094 9.260645 40 H 11.119434 10.200983 12.348086 11.524665 12.538537 41 H 11.113132 9.380813 12.035426 10.449413 11.737684 42 H 9.182987 8.602495 10.339676 9.826348 10.637054 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819656 8.462141 10.591193 9.341054 10.375150 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341726 3.322684 0.000000 34 H 9.886198 2.565254 1.773228 0.000000 35 H 8.152848 3.051509 4.234167 4.681991 0.000000 36 H 9.892024 2.505136 4.715656 4.516773 1.771068 37 H 8.973441 2.479929 4.891426 4.823017 1.768440 38 H 8.687984 4.021713 2.538026 3.479886 3.448039 39 H 10.405957 4.269855 4.487346 4.652022 3.446318 40 H 13.891121 4.515133 6.118417 4.702040 6.468377 41 H 12.874675 5.757677 6.553065 6.206235 5.492550 42 H 11.935943 4.685964 3.633571 2.541753 6.704944 43 H 6.618128 5.157119 4.593349 5.157134 5.899030 44 H 11.396489 6.843621 4.766000 5.174036 7.100777 45 H 4.570972 6.836607 5.865849 6.895587 6.650214 46 H 4.586522 5.539876 4.524844 5.958688 3.686554 47 H 2.666467 8.938910 7.668180 8.969828 8.116810 48 H 2.667200 8.010820 6.718747 8.293269 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789101 0.000000 39 H 3.046413 4.599159 2.390657 0.000000 40 H 4.994812 6.192375 5.970176 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285202 42 H 6.209644 6.989640 4.556365 5.338330 4.225031 43 H 6.830799 5.667518 6.562436 8.233632 9.334850 44 H 7.100691 8.264437 3.741259 4.581385 6.583572 45 H 7.981682 6.759172 7.385356 9.195620 11.159104 46 H 5.409169 4.819031 4.404668 5.906512 9.444260 47 H 9.681142 8.514743 8.760339 10.623424 13.249251 48 H 7.714052 7.088329 6.465680 7.962731 11.861755 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482558 4.154860 9.288147 0.000000 45 H 11.553778 9.165597 2.252286 10.218987 0.000000 46 H 8.366584 8.073562 4.772864 7.742002 4.281010 47 H 13.082165 11.133673 4.696173 11.496045 2.449883 48 H 10.389573 10.275600 6.323406 9.379089 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952953739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554713148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2892 1145. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000674 -0.000003321 -0.000001954 2 9 0.000000391 -0.000003648 -0.000001157 3 9 0.000000352 -0.000000279 -0.000000837 4 8 -0.000000184 0.000001231 0.000000703 5 7 -0.000000827 -0.000001731 0.000003035 6 7 0.000000257 0.000000214 -0.000001531 7 7 -0.000000880 -0.000000379 0.000003952 8 7 -0.000001387 -0.000002750 0.000005358 9 7 -0.000000228 0.000005390 0.000000842 10 6 0.000000247 -0.000000103 -0.000000301 11 6 0.000000479 -0.000000746 -0.000001978 12 6 -0.000000353 -0.000001866 0.000001331 13 6 -0.000000032 -0.000000412 -0.000000045 14 6 0.000000789 0.000001000 -0.000003407 15 6 0.000000425 -0.000001096 -0.000001826 16 6 0.000000170 -0.000002079 -0.000000736 17 6 -0.000000077 0.000001331 -0.000000118 18 6 0.000000286 -0.000000580 -0.000001281 19 6 0.000000618 -0.000001991 -0.000000798 20 6 0.000000079 0.000001411 -0.000000268 21 6 -0.000000914 -0.000002992 0.000003864 22 6 0.000000452 -0.000002564 -0.000001580 23 6 -0.000000142 -0.000000344 -0.000000869 24 6 0.000000283 0.000000722 -0.000000755 25 6 -0.000001063 -0.000000598 0.000005341 26 6 0.000000219 0.000000013 -0.000000723 27 6 0.000000122 0.000002633 -0.000000559 28 6 0.000000165 0.000001266 -0.000000433 29 6 -0.000000127 0.000003835 0.000000036 30 6 -0.000000056 0.000003133 -0.000000003 31 6 -0.000000673 0.000004434 0.000000651 32 1 0.000000654 -0.000001945 -0.000002605 33 1 -0.000000402 -0.000001688 0.000001772 34 1 -0.000000067 -0.000003389 0.000000701 35 1 0.000000615 0.000002290 -0.000002723 36 1 0.000000845 0.000001363 -0.000003421 37 1 0.000001117 0.000000753 -0.000004669 38 1 -0.000000572 0.000001460 0.000001959 39 1 -0.000000162 0.000002656 0.000000345 40 1 0.000000380 -0.000003342 -0.000001367 41 1 -0.000000062 0.000002696 -0.000000067 42 1 -0.000000507 -0.000004524 0.000002938 43 1 0.000000520 -0.000003501 -0.000001603 44 1 -0.000001571 0.000000378 0.000006314 45 1 0.000000349 -0.000001447 -0.000001247 46 1 0.000000014 0.000003116 -0.000000347 47 1 0.000000062 0.000000699 -0.000000407 48 1 -0.000000277 0.000005289 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 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= 4.59D-11 DEPred=-1.74D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.79199719D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004893 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.321289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575577 2.602845 2 9 0 -3.555521 -0.939212 1.736259 3 9 0 -6.925954 -0.954102 -1.501486 4 8 0 -0.782206 0.310151 -1.217506 5 7 0 -2.177678 1.986196 0.806244 6 7 0 1.561677 -1.046283 0.238707 7 7 0 -1.968596 2.726230 -0.303376 8 7 0 -3.789751 3.459415 0.799847 9 7 0 8.652826 0.785350 -1.743777 10 6 0 -1.501968 -0.187012 -0.117408 11 6 0 -0.865041 -1.549565 0.272167 12 6 0 -1.372004 0.812385 1.051571 13 6 0 -2.968246 -0.396563 -0.486174 14 6 0 -0.773317 -2.476901 -0.936304 15 6 0 0.490033 -1.368811 0.889339 16 6 0 -3.929120 -0.765155 0.447851 17 6 0 -3.408111 -0.224603 -1.795767 18 6 0 2.653999 -0.937594 1.067522 19 6 0 -5.261119 -0.958826 0.142346 20 6 0 -4.735913 -0.409044 -2.155709 21 6 0 -3.272582 2.426759 1.439589 22 6 0 2.394062 -1.187708 2.387596 23 6 0 -5.639506 -0.773213 -1.175265 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960328 3.596861 -0.258782 26 6 0 5.119907 -0.547949 1.251941 27 6 0 4.023284 -0.240701 -0.870668 28 6 0 6.329640 -0.198262 0.684510 29 6 0 5.228553 0.109703 -1.449173 30 6 0 6.390557 0.133350 -0.673023 31 6 0 7.638653 0.493254 -1.263968 32 1 0 -1.521596 -1.989181 1.023946 33 1 0 -0.327900 1.109803 1.131726 34 1 0 -1.694878 0.379519 1.993346 35 1 0 -0.095305 -2.053731 -1.672947 36 1 0 -1.753095 -2.610029 -1.391976 37 1 0 -0.396274 -3.451812 -0.632675 38 1 0 -1.016359 1.248829 -1.307189 39 1 0 -2.679272 0.054728 -2.541711 40 1 0 -5.972490 -1.239964 0.903170 41 1 0 -5.070490 -0.274780 -3.173320 42 1 0 -3.641633 1.975381 2.345288 43 1 0 3.068412 -1.165611 3.226094 44 1 0 -3.080742 4.355182 -1.013999 45 1 0 5.090448 -0.809596 2.300159 46 1 0 3.118802 -0.260866 -1.459969 47 1 0 7.229058 -0.182725 1.282662 48 1 0 5.277296 0.366068 -2.497568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524671 4.239918 6.278903 0.000000 5 N 4.943222 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074778 4.847763 7 N 5.856291 4.484853 6.289333 2.842639 1.350046 8 N 7.009561 4.503294 5.883114 4.799261 2.183849 9 N 9.330413 12.811264 15.677461 9.461639 11.191267 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546209 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953802 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245426 9.918446 4.311116 5.653487 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786578 3.390845 5.781632 4.212144 1.339416 22 C 1.711089 5.990286 10.101595 5.032794 5.785771 23 C 7.458874 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617700 11.062509 5.106283 6.648264 25 C 6.974694 4.991032 6.162935 4.057811 2.083522 26 C 4.695918 8.697741 12.363216 6.455188 7.737913 27 C 4.961599 8.045014 10.990572 4.849378 6.798752 28 C 6.066680 9.968529 13.455878 7.379329 8.784141 29 C 6.276377 9.402508 12.201084 6.018561 7.966203 30 C 6.750103 10.289776 13.386500 7.195572 8.890215 31 C 8.173335 11.677450 14.638273 8.422978 10.142732 32 H 2.790246 2.397222 6.054443 3.295107 4.035029 33 H 3.243303 3.870589 7.397826 2.522841 2.072603 34 H 3.182719 2.295024 6.430906 3.338766 2.055168 35 H 4.383062 4.983767 6.920719 2.503437 5.177227 36 H 4.821987 3.978218 5.432546 3.082291 5.112507 37 H 3.909388 4.680368 7.044864 3.826661 5.900493 38 H 5.133771 4.527410 6.309831 0.971590 2.521700 39 H 6.389511 4.478477 4.487106 2.327578 3.897559 40 H 6.933890 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588292 4.749392 5.414546 42 H 5.646880 2.978789 5.845195 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062237 6.581111 44 H 7.928732 5.984977 6.573568 4.656926 3.121042 45 H 4.426277 8.665308 12.604257 6.936560 7.929306 46 H 4.887393 7.431191 10.068735 3.950026 6.183664 47 H 6.765477 10.820590 14.446829 8.406790 9.665293 48 H 7.096329 9.881684 12.314801 6.193484 8.313641 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018118 2.251947 0.000000 9 N 7.587457 10.892951 12.978381 0.000000 10 C 3.201731 2.956232 4.401334 10.330072 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566775 2.419629 3.593833 10.407301 1.543437 13 C 4.633334 3.283984 4.146961 11.748523 1.526392 14 C 2.979852 5.376045 6.881347 10.007321 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501966 4.074036 4.241500 12.865172 2.558288 17 C 5.432590 3.606501 4.522703 12.103260 2.540017 18 C 1.375469 6.055687 7.805591 6.845281 4.386284 19 C 6.824037 4.961756 4.702987 14.149116 3.846347 20 C 6.767492 4.573743 4.959386 13.448219 3.829148 21 C 6.072412 2.197269 1.320270 12.451642 3.520101 22 C 2.308807 6.449265 7.896597 7.754568 4.738721 23 C 7.343768 5.146055 5.023724 14.388297 4.310675 24 C 2.447194 6.821752 8.732766 5.378979 5.498713 25 C 6.500370 1.320424 1.351861 12.040563 4.057647 26 C 3.733093 7.961541 9.779845 4.820117 6.771604 27 C 2.817655 6.710225 8.804828 4.821593 5.576619 28 C 4.863265 8.853772 10.760761 3.501609 7.872564 29 C 4.198955 7.743256 9.879700 3.502704 6.867426 30 C 5.053797 8.759858 10.810677 2.586403 7.918540 31 C 6.446537 9.910003 11.986070 1.159346 9.237332 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002780 2.713713 4.197051 9.435424 2.149535 34 H 3.964445 3.294982 3.911354 11.009349 2.193959 35 H 2.723043 5.313471 7.082261 9.197564 2.807676 36 H 4.011502 5.450427 6.766847 10.951509 2.749291 37 H 3.221715 6.383482 7.831530 10.053571 3.485251 38 H 3.782010 2.024132 4.125287 9.690127 1.926924 39 H 5.189277 3.556983 4.898068 11.383626 2.705870 40 H 7.565891 5.763473 5.182585 15.000270 4.704876 41 H 7.498185 5.183087 5.600943 13.838239 4.699006 42 H 6.375153 3.221530 2.147717 13.011163 3.913947 43 H 3.347980 7.278395 8.620437 7.726030 5.746741 44 H 7.231677 2.096506 2.143625 12.286289 4.891619 45 H 4.093633 8.313276 9.966611 5.620303 7.049268 46 H 2.434546 6.011827 8.165498 5.639197 4.812425 47 H 5.827073 9.776215 11.615182 3.481899 8.842569 48 H 4.825739 7.930182 10.131786 3.483992 7.206211 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389918 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468623 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528303 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635931 8.274187 6.575665 4.716040 27 C 5.187959 5.823498 7.003828 5.292663 4.105377 28 C 7.332086 7.776340 9.373393 7.633560 5.959291 29 C 6.545844 7.093295 8.268687 6.555608 5.487095 30 C 7.507949 7.980769 9.375655 7.629143 6.285988 31 C 8.879507 9.308894 10.672537 8.926950 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621315 34 H 2.715227 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155584 5.039705 3.415712 5.651997 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511268 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778871 8.536790 6.902053 4.844270 46 H 4.531230 5.256143 6.165941 4.509282 3.695567 47 H 8.270659 8.661520 10.351788 8.615397 6.853902 48 H 7.004954 7.550416 8.521518 6.865125 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185166 6.825076 4.135131 4.807211 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711514 1.466544 9.225508 9.080091 25 C 4.523834 4.143237 7.337645 5.119456 4.774757 26 C 9.087279 9.062018 2.503306 10.448241 10.429217 27 C 8.078011 7.488771 2.473294 9.367072 8.854558 28 C 10.277136 10.048694 3.768772 11.628331 11.426187 29 C 9.392925 8.650078 3.749522 10.663391 10.002944 30 C 10.419184 9.869274 4.258906 11.731122 11.237922 31 C 11.761262 11.082830 5.685943 13.057196 12.439423 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617689 5.440106 5.704797 34 H 2.947994 4.202084 4.637313 4.235026 5.204266 35 H 4.566875 3.786222 4.039134 5.583882 4.947050 36 H 3.394644 2.931277 5.316827 4.169754 3.784816 37 H 4.568004 4.564956 4.303037 5.521082 5.514576 38 H 3.952274 2.851348 4.887865 4.999288 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345662 4.694976 7.053587 4.010643 5.209789 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657549 8.076723 5.859169 5.171164 45 H 9.207911 9.452213 2.733507 10.575130 10.796878 46 H 7.318967 6.535645 2.657482 8.560235 7.886860 47 H 11.204511 11.073746 4.641905 12.566112 12.451272 48 H 9.732073 8.733711 4.614226 10.944527 10.048981 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878614 2.532867 9.734281 0.000000 25 C 2.085930 7.652771 5.207253 8.105144 0.000000 26 C 8.906064 3.021463 11.032092 1.398743 9.206082 27 C 8.104460 3.763969 9.682244 1.398495 7.992004 28 C 9.983162 4.400940 12.126409 2.417226 10.079497 29 C 9.272701 4.943522 10.907304 2.417659 8.979704 30 C 10.153773 5.204282 12.074623 2.792577 9.980309 31 C 11.406257 6.607971 13.338715 4.219633 11.089688 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776882 6.089427 4.642052 3.879259 34 H 2.643290 4.396711 5.189314 5.919766 4.126103 35 H 6.313300 4.840966 5.711881 4.818365 6.491333 36 H 5.974599 5.788530 4.304073 6.340345 6.423942 37 H 6.864766 4.694058 5.912764 5.331798 7.509857 38 H 3.744709 5.587407 5.047727 5.585484 3.223574 39 H 4.672183 7.181952 3.363874 7.314776 4.223442 40 H 4.584987 8.497379 2.156068 9.953552 5.815336 41 H 5.640011 9.352901 2.136455 9.738879 5.285539 42 H 1.077141 6.814436 4.892909 8.220913 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733561 8.715860 1.076988 45 H 9.008598 2.724171 11.278822 2.156087 9.527856 46 H 7.515354 4.023436 8.777899 2.138731 7.299365 47 H 10.822129 5.060440 13.114497 3.397067 10.976562 48 H 9.635770 5.881503 11.055452 3.397677 9.127357 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695717 4.976569 6.799549 6.207689 7.024830 34 H 6.917455 6.425311 8.151060 7.736772 8.517299 35 H 6.166100 4.570941 7.090859 5.750998 6.917339 36 H 7.647263 6.265144 8.686715 7.492905 8.623346 37 H 6.512484 5.468122 7.586731 6.707439 7.675682 38 H 6.887040 5.273258 7.747557 6.349543 7.517238 39 H 8.693803 6.914038 9.572513 7.983129 9.260668 40 H 11.119434 10.201006 12.348091 11.524690 12.538553 41 H 11.113134 9.380836 12.035434 10.449440 11.737702 42 H 9.182984 8.602578 10.339690 9.826439 10.637111 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819665 8.462261 10.591226 9.341191 10.375242 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341789 3.322684 0.000000 34 H 9.886245 2.565250 1.773227 0.000000 35 H 8.152822 3.051509 4.234175 4.681992 0.000000 36 H 9.892001 2.505139 4.715655 4.516769 1.771068 37 H 8.973413 2.479925 4.891433 4.823014 1.768440 38 H 8.688037 4.021711 2.538032 3.479888 3.448046 39 H 10.405984 4.269859 4.487346 4.652018 3.446337 40 H 13.891139 4.515127 6.118418 4.702039 6.468377 41 H 12.874697 5.757679 6.553064 6.206231 5.492563 42 H 11.936008 4.685964 3.633564 2.541750 6.704954 43 H 6.618126 5.157121 4.593345 5.157134 5.899023 44 H 11.396596 6.843618 4.766001 5.174035 7.100789 45 H 4.570970 6.836612 5.865818 6.895563 6.650224 46 H 4.586521 5.539873 4.524971 5.958774 3.686489 47 H 2.666466 8.938913 7.668182 8.969829 8.116809 48 H 2.667199 8.010817 6.718864 8.293353 5.949812 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046412 4.599166 2.390649 0.000000 40 H 4.994804 6.192356 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209646 6.989638 4.556373 5.338334 4.225049 43 H 6.830802 5.667527 6.562433 8.233631 9.334850 44 H 7.100682 8.264438 3.741266 4.581374 6.583571 45 H 7.981698 6.759211 7.385334 9.195614 11.159095 46 H 5.409119 4.818953 4.404778 5.906558 9.444291 47 H 9.681145 8.514760 8.760341 10.623428 13.249251 48 H 7.714006 7.088260 6.465784 7.962779 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482546 4.154861 9.288145 0.000000 45 H 11.553772 9.165554 2.252273 10.218949 0.000000 46 H 8.366616 8.073677 4.772870 7.742166 4.281011 47 H 13.082168 11.133667 4.696165 11.496053 2.449882 48 H 10.389610 10.275721 6.323410 9.379275 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938083215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539842760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 485 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000552 -0.000003485 -0.000002287 2 9 0.000000331 -0.000003690 -0.000000863 3 9 0.000000081 -0.000000311 -0.000000984 4 8 -0.000000208 0.000001690 0.000000493 5 7 -0.000000560 -0.000002065 0.000003047 6 7 0.000000439 0.000000179 -0.000001235 7 7 -0.000001109 -0.000000092 0.000004127 8 7 -0.000000972 -0.000002097 0.000004952 9 7 -0.000000573 0.000005487 0.000000926 10 6 -0.000000247 -0.000000672 0.000000252 11 6 0.000000565 -0.000000628 -0.000002031 12 6 -0.000000170 -0.000002088 0.000001354 13 6 0.000000231 -0.000000264 -0.000000600 14 6 0.000000774 0.000001106 -0.000003162 15 6 0.000000536 -0.000001053 -0.000001733 16 6 0.000000349 -0.000001884 -0.000000784 17 6 0.000000022 0.000001346 0.000000080 18 6 0.000000384 -0.000000578 -0.000001307 19 6 -0.000000094 -0.000002066 -0.000001200 20 6 -0.000000060 0.000001348 -0.000000188 21 6 -0.000000707 -0.000003333 0.000003465 22 6 0.000000495 -0.000002480 -0.000001651 23 6 0.000000582 -0.000000256 -0.000000503 24 6 0.000000076 0.000000638 -0.000000924 25 6 -0.000001542 -0.000000751 0.000005266 26 6 0.000000194 0.000000017 -0.000000984 27 6 -0.000000121 0.000002577 -0.000000123 28 6 -0.000000070 0.000001185 -0.000000373 29 6 -0.000000127 0.000003841 0.000000127 30 6 -0.000000182 0.000003177 0.000000129 31 6 0.000000244 0.000004387 0.000000345 32 1 0.000000745 -0.000001993 -0.000002552 33 1 -0.000000331 -0.000001721 0.000001635 34 1 -0.000000101 -0.000003373 0.000000807 35 1 0.000000587 0.000002335 -0.000002744 36 1 0.000000762 0.000001318 -0.000003475 37 1 0.000001150 0.000000741 -0.000004698 38 1 -0.000000463 0.000001500 0.000001913 39 1 -0.000000161 0.000002610 0.000000318 40 1 0.000000498 -0.000003330 -0.000001314 41 1 -0.000000089 0.000002693 0.000000021 42 1 -0.000000746 -0.000004577 0.000003207 43 1 0.000000487 -0.000003425 -0.000001643 44 1 -0.000001606 0.000000332 0.000006457 45 1 0.000000334 -0.000001490 -0.000001160 46 1 -0.000000032 0.000003129 -0.000000366 47 1 0.000000108 0.000000704 -0.000000432 48 1 -0.000000255 0.000005363 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006457 RMS 0.000001941 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 0.000000079 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= -2.91D-11 DEPred=-2.32D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.12662748D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004872 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00001 -0.00001 3.13655 D5 -2.88133 0.00000 0.00000 0.00001 0.00001 -2.88132 D6 -0.80445 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00001 -0.00001 -1.01363 D11 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0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.396701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575620 2.602849 2 9 0 -3.555523 -0.939179 1.736271 3 9 0 -6.925960 -0.954078 -1.501470 4 8 0 -0.782201 0.310116 -1.217515 5 7 0 -2.177647 1.986195 0.806218 6 7 0 1.561670 -1.046296 0.238715 7 7 0 -1.968554 2.726218 -0.303408 8 7 0 -3.789706 3.459430 0.799801 9 7 0 8.652789 0.785441 -1.743770 10 6 0 -1.501964 -0.187031 -0.117409 11 6 0 -0.865048 -1.549585 0.272178 12 6 0 -1.371986 0.812377 1.051558 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773334 -2.476933 -0.936284 15 6 0 0.490028 -1.368834 0.889347 16 6 0 -3.929121 -0.765137 0.447861 17 6 0 -3.408108 -0.224625 -1.795766 18 6 0 2.653993 -0.937613 1.067529 19 6 0 -5.261124 -0.958798 0.142361 20 6 0 -4.735914 -0.409056 -2.155703 21 6 0 -3.272550 2.426773 1.439554 22 6 0 2.394061 -1.187742 2.387601 23 6 0 -5.639509 -0.773200 -1.175252 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960280 3.596857 -0.258826 26 6 0 5.119909 -0.548010 1.251929 27 6 0 4.023253 -0.240623 -0.870643 28 6 0 6.329636 -0.198301 0.684499 29 6 0 5.228516 0.109804 -1.449147 30 6 0 6.390534 0.133392 -0.673015 31 6 0 7.638624 0.493321 -1.263960 32 1 0 -1.521604 -1.989189 1.023963 33 1 0 -0.327877 1.109784 1.131704 34 1 0 -1.694861 0.379528 1.993340 35 1 0 -0.095329 -2.053769 -1.672938 36 1 0 -1.753115 -2.610068 -1.391946 37 1 0 -0.396287 -3.451841 -0.632648 38 1 0 -1.016342 1.248797 -1.307203 39 1 0 -2.679267 0.054685 -2.541715 40 1 0 -5.972496 -1.239916 0.903191 41 1 0 -5.070491 -0.274804 -3.173315 42 1 0 -3.641611 1.975407 2.345256 43 1 0 3.068412 -1.165644 3.226098 44 1 0 -3.080683 4.355173 -1.014051 45 1 0 5.090465 -0.809724 2.300131 46 1 0 3.118760 -0.260744 -1.459929 47 1 0 7.229065 -0.182810 1.282636 48 1 0 5.277244 0.366232 -2.497527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074767 4.847736 7 N 5.856312 4.484852 6.289340 2.842635 1.350046 8 N 7.009586 4.503285 5.883110 4.799253 2.183849 9 N 9.330414 12.811240 15.677438 9.461602 11.191184 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123271 6.343115 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155522 7.802878 2.979314 4.287146 16 C 5.207236 1.352726 3.580033 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311111 5.653466 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786604 3.390833 5.781625 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032800 5.785772 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062501 5.106267 6.648224 25 C 6.974717 4.991027 6.162937 4.057804 2.083522 26 C 4.695920 8.697742 12.363214 6.455187 7.737906 27 C 4.961596 8.044987 10.990551 4.849332 6.798657 28 C 6.066682 9.968524 13.455871 7.379320 8.784116 29 C 6.276375 9.402478 12.201060 6.018513 7.966101 30 C 6.750103 10.289757 13.386483 7.195543 8.890148 31 C 8.173336 11.677430 14.638254 8.422945 10.142657 32 H 2.790240 2.397233 6.054447 3.295109 4.035031 33 H 3.243328 3.870588 7.397826 2.522837 2.072604 34 H 3.182740 2.295024 6.430909 3.338766 2.055169 35 H 4.383060 4.983770 6.920711 2.503429 5.177217 36 H 4.821975 3.978226 5.432552 3.082300 5.112512 37 H 3.909367 4.680387 7.044878 3.826659 5.900493 38 H 5.133785 4.527407 6.309832 0.971590 2.521693 39 H 6.389515 4.478478 4.487105 2.327576 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588290 4.749391 5.414549 42 H 5.646908 2.978773 5.845181 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062243 6.581113 44 H 7.928754 5.984974 6.573574 4.656920 3.121043 45 H 4.426281 8.665321 12.604264 6.936575 7.929337 46 H 4.887387 7.431152 10.068706 3.949955 6.183533 47 H 6.765480 10.820592 14.446828 8.406790 9.665288 48 H 7.096325 9.881645 12.314769 6.193420 8.313508 6 7 8 9 10 6 N 0.000000 7 N 5.195020 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587455 10.892850 12.978276 0.000000 10 C 3.201720 2.956234 4.401331 10.330041 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566751 2.419630 3.593833 10.407242 1.543436 13 C 4.633327 3.283990 4.146958 11.748494 1.526391 14 C 2.979864 5.376045 6.881344 10.007343 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501962 4.074038 4.241493 12.865147 2.558287 17 C 5.432582 3.606511 4.522703 12.103230 2.540016 18 C 1.375468 6.055664 7.805569 6.845281 4.386277 19 C 6.824035 4.961760 4.702981 14.149093 3.846347 20 C 6.767486 4.573753 4.959384 13.448192 3.829147 21 C 6.072388 2.197268 1.320271 12.451555 3.520096 22 C 2.308807 6.449265 7.896599 7.754570 4.738723 23 C 7.343764 5.146061 5.023720 14.388272 4.310674 24 C 2.447192 6.821705 8.732721 5.378979 5.498698 25 C 6.500341 1.320424 1.351860 12.040452 4.057646 26 C 3.733090 7.961530 9.779839 4.820119 6.771602 27 C 2.817654 6.710115 8.804720 4.821594 5.576580 28 C 4.863262 8.853741 10.760733 3.501611 7.872555 29 C 4.198953 7.743136 9.879579 3.502704 6.867386 30 C 5.053795 8.759778 10.810596 2.586403 7.918515 31 C 6.446536 9.909912 11.985977 1.159346 9.237305 32 H 3.318469 4.919018 5.906097 10.903082 2.133281 33 H 3.002748 2.713710 4.197053 9.435354 2.149533 34 H 3.964426 3.294983 3.911356 11.009297 2.193960 35 H 2.723062 5.313460 7.082247 9.197592 2.807669 36 H 4.011514 5.450437 6.766850 10.951534 2.749296 37 H 3.221726 6.383481 7.831530 10.053602 3.485251 38 H 3.781991 2.024126 4.125277 9.690066 1.926925 39 H 5.189268 3.556995 4.898070 11.383594 2.705870 40 H 7.565889 5.763475 5.182577 15.000248 4.704875 41 H 7.498180 5.183098 5.600943 13.838212 4.699006 42 H 6.375134 3.221530 2.147717 13.011088 3.913943 43 H 3.347980 7.278395 8.620442 7.726033 5.746743 44 H 7.231648 2.096506 2.143625 12.286165 4.891620 45 H 4.093628 8.313305 9.966649 5.620306 7.049281 46 H 2.434546 6.011676 8.165352 5.639197 4.812367 47 H 5.827070 9.776204 11.615178 3.481901 8.842568 48 H 4.825738 7.930024 10.131625 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389900 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858855 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468623 6.135049 4.768921 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495274 24 C 4.917639 5.528271 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146770 6.635925 8.274185 6.575662 4.716038 27 C 5.187957 5.823424 7.003796 5.292696 4.105374 28 C 7.332083 7.776321 9.373385 7.633562 5.959289 29 C 6.545842 7.093219 8.268652 6.555642 5.487093 30 C 7.507947 7.980719 9.375633 7.629162 6.285987 31 C 8.879505 9.308840 10.672512 8.926971 7.694594 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155421 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552335 4.882932 40 H 5.155589 5.039704 3.415712 5.652006 6.463825 41 H 5.584106 5.719306 3.413944 5.321583 6.972912 42 H 4.942926 2.859631 3.754554 6.230477 5.511267 43 H 4.934082 5.325254 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334676 6.778895 8.536800 6.902036 4.844268 46 H 4.531228 5.256040 6.165896 4.509334 3.695564 47 H 8.270656 8.661516 10.351786 8.615392 6.853900 48 H 7.004953 7.550318 8.521472 6.865170 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614464 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185162 6.825056 4.135121 4.807206 22 C 6.627504 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523832 4.143243 7.337621 5.119456 4.774762 26 C 9.087278 9.062014 2.503305 10.448241 10.429214 27 C 8.077984 7.488741 2.473292 9.367048 8.854532 28 C 10.277130 10.048685 3.768772 11.628326 11.426178 29 C 9.392895 8.650044 3.749521 10.663365 10.002914 30 C 10.419165 9.869252 4.258906 11.731106 11.237902 31 C 11.761241 11.082804 5.685944 13.057177 12.439400 32 H 2.761582 3.824062 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617665 5.440106 5.704796 34 H 2.947996 4.202088 4.637297 4.235029 5.204270 35 H 4.566873 3.786207 4.039150 5.583880 4.947037 36 H 3.394652 2.931281 5.316834 4.169762 3.784820 37 H 4.568019 4.564957 4.303040 5.521100 5.514580 38 H 3.952273 2.851353 4.887852 4.999288 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345647 4.694968 7.053573 4.010627 5.209779 43 H 7.539528 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657557 8.076699 5.859172 5.171174 45 H 9.207922 9.452219 2.733507 10.575140 10.796884 46 H 7.318928 6.535603 2.657480 8.560202 7.886824 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732033 8.733666 4.614226 10.944492 10.048942 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878575 2.532867 9.734272 0.000000 25 C 2.085930 7.652772 5.207255 8.105096 0.000000 26 C 8.906060 3.021466 11.032090 1.398743 9.206072 27 C 8.104365 3.763967 9.682221 1.398494 7.991889 28 C 9.983140 4.400943 12.126402 2.417226 10.079465 29 C 9.272597 4.943520 10.907277 2.417658 8.979575 30 C 10.153705 5.204283 12.074605 2.792577 9.980223 31 C 11.406179 6.607973 13.338694 4.219634 11.089589 32 H 4.768568 4.223063 4.824139 5.677384 5.909251 33 H 3.240421 3.776883 6.089426 4.642011 3.879258 34 H 2.643292 4.396710 5.189317 5.919738 4.126105 35 H 6.313287 4.840974 5.711873 4.818385 6.491320 36 H 5.974599 5.788528 4.304079 6.340358 6.423949 37 H 6.864766 4.694048 5.912776 5.331810 7.509856 38 H 3.744699 5.587409 5.047728 5.585456 3.223565 39 H 4.672182 7.181952 3.363874 7.314762 4.223450 40 H 4.584976 8.497380 2.156069 9.953544 5.815333 41 H 5.640006 9.352902 2.136454 9.738870 5.285546 42 H 1.077141 6.814443 4.892895 8.220881 3.142381 43 H 7.503665 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733567 8.715810 1.076988 45 H 9.008635 2.724177 11.278828 2.156086 9.527891 46 H 7.515223 4.023431 8.777866 2.138730 7.299209 47 H 10.822128 5.060444 13.114495 3.397067 10.976553 48 H 9.635632 5.881500 11.055416 3.397676 9.127185 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709177 3.710024 2.447097 2.447448 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695710 4.976477 6.799526 6.207597 7.024770 34 H 6.917450 6.425248 8.151043 7.736706 8.517256 35 H 6.166106 4.570983 7.090870 5.751039 6.917364 36 H 7.647263 6.265178 8.686720 7.492940 8.623367 37 H 6.512471 5.468170 7.586727 6.707487 7.675706 38 H 6.887035 5.273184 7.747539 6.349465 7.517189 39 H 8.693798 6.914005 9.572502 7.983093 9.260644 40 H 11.119434 10.200984 12.348086 11.524665 12.538537 41 H 11.113131 9.380812 12.035425 10.449412 11.737683 42 H 9.182986 8.602495 10.339675 9.826348 10.637053 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819653 8.462140 10.591190 9.341053 10.375148 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341725 3.322684 0.000000 34 H 9.886197 2.565254 1.773228 0.000000 35 H 8.152849 3.051509 4.234166 4.681990 0.000000 36 H 9.892025 2.505136 4.715656 4.516773 1.771068 37 H 8.973441 2.479930 4.891425 4.823018 1.768440 38 H 8.687983 4.021713 2.538026 3.479885 3.448038 39 H 10.405957 4.269855 4.487346 4.652022 3.446316 40 H 13.891121 4.515134 6.118417 4.702040 6.468377 41 H 12.874674 5.757678 6.553065 6.206235 5.492548 42 H 11.935942 4.685965 3.633571 2.541753 6.704943 43 H 6.618129 5.157119 4.593348 5.157133 5.899031 44 H 11.396486 6.843621 4.765999 5.174037 7.100776 45 H 4.570972 6.836607 5.865847 6.895585 6.650216 46 H 4.586522 5.539875 4.524844 5.958688 3.686554 47 H 2.666467 8.938910 7.668178 8.969826 8.116812 48 H 2.667200 8.010819 6.718747 8.293269 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789101 0.000000 39 H 3.046413 4.599159 2.390657 0.000000 40 H 4.994812 6.192377 5.970176 4.938495 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285202 42 H 6.209643 6.989640 4.556364 5.338330 4.225030 43 H 6.830799 5.667517 6.562435 8.233632 9.334850 44 H 7.100691 8.264437 3.741259 4.581385 6.583571 45 H 7.981683 6.759173 7.385354 9.195619 11.159104 46 H 5.409169 4.819030 4.404669 5.906511 9.444260 47 H 9.681143 8.514744 8.760337 10.623423 13.249251 48 H 7.714053 7.088328 6.465679 7.962731 11.861755 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482558 4.154860 9.288146 0.000000 45 H 11.553777 9.165595 2.252286 10.218983 0.000000 46 H 8.366583 8.073563 4.772864 7.742002 4.281010 47 H 13.082165 11.133672 4.696173 11.496041 2.449883 48 H 10.389573 10.275600 6.323406 9.379088 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953499004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555258403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1299 384. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000685 -0.000003304 -0.000001922 2 9 0.000000400 -0.000003642 -0.000001191 3 9 0.000000371 -0.000000277 -0.000000826 4 8 -0.000000178 0.000001189 0.000000718 5 7 -0.000000855 -0.000001702 0.000003019 6 7 0.000000247 0.000000206 -0.000001554 7 7 -0.000000856 -0.000000411 0.000003949 8 7 -0.000001441 -0.000002809 0.000005381 9 7 -0.000000201 0.000005381 0.000000835 10 6 0.000000287 -0.000000054 -0.000000352 11 6 0.000000466 -0.000000753 -0.000001973 12 6 -0.000000376 -0.000001840 0.000001327 13 6 -0.000000061 -0.000000428 0.000000012 14 6 0.000000788 0.000000987 -0.000003429 15 6 0.000000413 -0.000001099 -0.000001836 16 6 0.000000162 -0.000002097 -0.000000729 17 6 -0.000000085 0.000001328 -0.000000135 18 6 0.000000280 -0.000000565 -0.000001271 19 6 0.000000685 -0.000001984 -0.000000761 20 6 0.000000092 0.000001416 -0.000000277 21 6 -0.000000912 -0.000002954 0.000003904 22 6 0.000000454 -0.000002578 -0.000001583 23 6 -0.000000204 -0.000000349 -0.000000902 24 6 0.000000300 0.000000729 -0.000000734 25 6 -0.000001018 -0.000000581 0.000005360 26 6 0.000000217 0.000000011 -0.000000702 27 6 0.000000143 0.000002639 -0.000000598 28 6 0.000000184 0.000001269 -0.000000425 29 6 -0.000000138 0.000003834 0.000000023 30 6 -0.000000052 0.000003127 -0.000000012 31 6 -0.000000734 0.000004443 0.000000670 32 1 0.000000644 -0.000001940 -0.000002610 33 1 -0.000000410 -0.000001686 0.000001785 34 1 -0.000000066 -0.000003392 0.000000693 35 1 0.000000618 0.000002286 -0.000002721 36 1 0.000000853 0.000001367 -0.000003415 37 1 0.000001114 0.000000755 -0.000004666 38 1 -0.000000582 0.000001458 0.000001961 39 1 -0.000000163 0.000002660 0.000000347 40 1 0.000000369 -0.000003343 -0.000001371 41 1 -0.000000059 0.000002696 -0.000000076 42 1 -0.000000488 -0.000004519 0.000002916 43 1 0.000000523 -0.000003509 -0.000001600 44 1 -0.000001569 0.000000380 0.000006301 45 1 0.000000350 -0.000001443 -0.000001256 46 1 0.000000019 0.000003116 -0.000000346 47 1 0.000000060 0.000000698 -0.000000404 48 1 -0.000000278 0.000005285 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000001940 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 0.000000081 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= 2.73D-11 DEPred=-2.40D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.94550126D-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= 1.88954769D-03 Quartic linear search produced a step of -0.77937. Iteration 1 RMS(Cart)= 0.00003973 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 3.29597 0.00000 0.00000 -0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 0.00000 -0.00000 2.69675 A1 1.55957 0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.559764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575597 2.602842 2 9 0 -3.555521 -0.939203 1.736263 3 9 0 -6.925958 -0.954092 -1.501477 4 8 0 -0.782206 0.310141 -1.217511 5 7 0 -2.177668 1.986195 0.806237 6 7 0 1.561675 -1.046286 0.238707 7 7 0 -1.968585 2.726225 -0.303386 8 7 0 -3.789735 3.459421 0.799838 9 7 0 8.652816 0.785380 -1.743772 10 6 0 -1.501967 -0.187018 -0.117409 11 6 0 -0.865043 -1.549572 0.272167 12 6 0 -1.371998 0.812382 1.051566 13 6 0 -2.968246 -0.396565 -0.486172 14 6 0 -0.773322 -2.476909 -0.936303 15 6 0 0.490031 -1.368819 0.889338 16 6 0 -3.929121 -0.765149 0.447855 17 6 0 -3.408112 -0.224608 -1.795766 18 6 0 2.653997 -0.937601 1.067523 19 6 0 -5.261121 -0.958816 0.142352 20 6 0 -4.735916 -0.409045 -2.155705 21 6 0 -3.272568 2.426764 1.439583 22 6 0 2.394061 -1.187724 2.387595 23 6 0 -5.639509 -0.773207 -1.175259 24 6 0 3.949912 -0.572972 0.485800 25 6 0 -2.960315 3.596859 -0.258793 26 6 0 5.119905 -0.547954 1.251941 27 6 0 4.023278 -0.240692 -0.870664 28 6 0 6.329636 -0.198260 0.684512 29 6 0 5.228546 0.109720 -1.449168 30 6 0 6.390551 0.133363 -0.673019 31 6 0 7.638646 0.493276 -1.263963 32 1 0 -1.521598 -1.989186 1.023946 33 1 0 -0.327892 1.109795 1.131718 34 1 0 -1.694871 0.379520 1.993344 35 1 0 -0.095308 -2.053741 -1.672947 36 1 0 -1.753100 -2.610035 -1.391976 37 1 0 -0.396281 -3.451821 -0.632674 38 1 0 -1.016357 1.248820 -1.307194 39 1 0 -2.679273 0.054716 -2.541713 40 1 0 -5.972492 -1.239948 0.903179 41 1 0 -5.070493 -0.274785 -3.173317 42 1 0 -3.641620 1.975391 2.345285 43 1 0 3.068412 -1.165631 3.226093 44 1 0 -3.080727 4.355178 -1.014012 45 1 0 5.090447 -0.809608 2.300157 46 1 0 3.118795 -0.260854 -1.459963 47 1 0 7.229055 -0.182725 1.282663 48 1 0 5.277287 0.366093 -2.497560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524677 4.239919 6.278902 0.000000 5 N 4.943231 3.364725 6.042937 2.975235 0.000000 6 N 2.557740 5.332901 8.664679 3.074775 4.847753 7 N 5.856300 4.484851 6.289332 2.842636 1.350046 8 N 7.009570 4.503292 5.883116 4.799259 2.183849 9 N 9.330414 12.811257 15.677457 9.461630 11.191241 10 C 3.789583 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123267 6.343114 2.384225 3.809180 12 C 3.546217 2.881776 6.362778 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411029 2.823628 14 C 3.953798 4.153045 6.363437 2.801215 4.992787 15 C 1.744155 4.155519 7.802878 2.979313 4.287149 16 C 5.207229 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245424 9.918446 4.311117 5.653480 19 C 6.516561 2.334526 2.339633 4.849759 4.315265 20 C 7.348905 4.101441 2.349760 4.126652 4.588563 21 C 5.786587 3.390843 5.781633 4.212142 1.339416 22 C 1.711089 5.990286 10.101595 5.032799 5.785773 23 C 7.458874 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617696 11.062508 5.106280 6.648251 25 C 6.974703 4.991030 6.162933 4.057808 2.083522 26 C 4.695919 8.697738 12.363215 6.455187 7.737902 27 C 4.961598 8.045009 10.990570 4.849371 6.798731 28 C 6.066681 9.968525 13.455876 7.379326 8.784126 29 C 6.276376 9.402501 12.201082 6.018552 7.966179 30 C 6.750103 10.289770 13.386498 7.195566 8.890194 31 C 8.173335 11.677444 14.638271 8.422971 10.142709 32 H 2.790243 2.397228 6.054444 3.295108 4.035031 33 H 3.243313 3.870589 7.397826 2.522840 2.072604 34 H 3.182726 2.295024 6.430907 3.338766 2.055168 35 H 4.383058 4.983772 6.920723 2.503435 5.177224 36 H 4.821984 3.978226 5.432550 3.082288 5.112506 37 H 3.909381 4.680374 7.044867 3.826660 5.900492 38 H 5.133778 4.527409 6.309830 0.971590 2.521697 39 H 6.389513 4.478478 4.487105 2.327577 3.897561 40 H 6.933891 2.574146 2.602534 5.817144 4.981775 41 H 8.296691 5.180788 2.588292 4.749392 5.414546 42 H 5.646889 2.978788 5.845196 4.862388 2.124133 43 H 2.443595 6.793183 11.058124 6.062242 6.581114 44 H 7.928742 5.984974 6.573567 4.656923 3.121043 45 H 4.426278 8.665306 12.604257 6.936562 7.929301 46 H 4.887392 7.431185 10.068732 3.950016 6.183640 47 H 6.765478 10.820586 14.446828 8.406788 9.665280 48 H 7.096328 9.881677 12.314798 6.193473 8.313612 6 7 8 9 10 6 N 0.000000 7 N 5.195040 0.000000 8 N 7.018108 2.251947 0.000000 9 N 7.587457 10.892922 12.978348 0.000000 10 C 3.201728 2.956231 4.401334 10.330064 0.000000 11 C 2.478584 4.453257 5.824282 10.005281 1.553703 12 C 3.566766 2.419630 3.593833 10.407283 1.543436 13 C 4.633333 3.283983 4.146962 11.748516 1.526391 14 C 2.979856 5.376043 6.881348 10.007328 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074034 4.241499 12.865166 2.558288 17 C 5.432589 3.606501 4.522706 12.103254 2.540017 18 C 1.375469 6.055681 7.805583 6.845281 4.386282 19 C 6.824037 4.961754 4.702987 14.149111 3.846348 20 C 6.767492 4.573743 4.959388 13.448215 3.829148 21 C 6.072403 2.197268 1.320271 12.451613 3.520101 22 C 2.308807 6.449268 7.896598 7.754569 4.738723 23 C 7.343768 5.146053 5.023725 14.388292 4.310675 24 C 2.447194 6.821739 8.732751 5.378979 5.498709 25 C 6.500361 1.320424 1.351861 12.040530 4.057646 26 C 3.733092 7.961531 9.779833 4.820118 6.771601 27 C 2.817654 6.710203 8.804804 4.821594 5.576612 28 C 4.863264 8.853758 10.760743 3.501610 7.872560 29 C 4.198954 7.743230 9.879671 3.502704 6.867418 30 C 5.053796 8.759836 10.810651 2.586403 7.918534 31 C 6.446537 9.909978 11.986040 1.159346 9.237325 32 H 3.318469 4.919015 5.906097 10.903081 2.133281 33 H 3.002768 2.713714 4.197051 9.435401 2.149534 34 H 3.964438 3.294982 3.911355 11.009332 2.193959 35 H 2.723046 5.313467 7.082260 9.197570 2.807675 36 H 4.011505 5.450424 6.766848 10.951515 2.749290 37 H 3.221722 6.383480 7.831531 10.053585 3.485251 38 H 3.782006 2.024128 4.125284 9.690112 1.926924 39 H 5.189276 3.556984 4.898071 11.383621 2.705870 40 H 7.565891 5.763471 5.182584 15.000265 4.704876 41 H 7.498185 5.183087 5.600946 13.838236 4.699006 42 H 6.375145 3.221530 2.147717 13.011136 3.913948 43 H 3.347980 7.278400 8.620440 7.726032 5.746743 44 H 7.231668 2.096506 2.143625 12.286254 4.891618 45 H 4.093632 8.313272 9.966604 5.620304 7.049268 46 H 2.434545 6.011801 8.165472 5.639197 4.812415 47 H 5.827073 9.776202 11.615166 3.481900 8.842565 48 H 4.825738 7.930150 10.131751 3.483992 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571226 4.869756 18 C 3.659336 4.389912 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443040 4.858853 5.813935 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792732 2.523679 3.431083 5.994754 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161345 6.495274 24 C 4.917640 5.528292 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999900 6.490964 6.154759 26 C 6.146772 6.635922 8.274185 6.575667 4.716040 27 C 5.187958 5.823481 7.003823 5.292669 4.105376 28 C 7.332086 7.776328 9.373390 7.633563 5.959291 29 C 6.545843 7.093277 8.268681 6.555615 5.487095 30 C 7.507949 7.980753 9.375650 7.629148 6.285988 31 C 8.879507 9.308877 10.672531 8.926956 7.694595 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621312 34 H 2.715228 1.085615 2.893405 4.194195 3.008209 35 H 2.151777 4.155426 3.522561 1.086930 2.716072 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996380 1.088487 2.727813 38 H 3.216873 2.425018 2.681649 3.752023 3.734434 39 H 3.712558 3.898035 2.124242 3.552340 4.882935 40 H 5.155587 5.039705 3.415712 5.652003 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942930 2.859630 3.754565 6.230484 5.511267 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436581 4.442722 4.782293 7.211628 7.009794 45 H 6.334679 6.778866 8.536790 6.902054 4.844270 46 H 4.531229 5.256123 6.165935 4.509289 3.695565 47 H 8.270659 8.661510 10.351785 8.615400 6.853901 48 H 7.004953 7.550394 8.521510 6.865132 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406302 4.185167 6.825068 4.135130 4.807213 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881467 7.711512 1.466544 9.225506 9.080090 25 C 4.523832 4.143238 7.337638 5.119454 4.774757 26 C 9.087276 9.062017 2.503306 10.448239 10.429217 27 C 8.078007 7.488767 2.473293 9.367068 8.854556 28 C 10.277133 10.048692 3.768772 11.628329 11.426185 29 C 9.392920 8.650073 3.749522 10.663387 10.002940 30 C 10.419180 9.869271 4.258907 11.731119 11.237920 31 C 11.761257 11.082826 5.685944 13.057193 12.439420 32 H 2.761578 3.824062 4.306196 3.977801 4.789454 33 H 4.117273 4.454049 3.617680 5.440106 5.704797 34 H 2.947995 4.202085 4.637306 4.235027 5.204267 35 H 4.566880 3.786223 4.039136 5.583887 4.947052 36 H 3.394650 2.931275 5.316829 4.169760 3.784816 37 H 4.568008 4.564955 4.303041 5.521087 5.514575 38 H 3.952273 2.851348 4.887864 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836956 3.390855 1.079584 42 H 3.345662 4.694978 7.053580 4.010644 5.209792 43 H 7.539526 8.249240 2.209788 8.884444 9.510190 44 H 5.392085 4.657549 8.076717 5.859167 5.171164 45 H 9.207910 9.452213 2.733507 10.575129 10.796878 46 H 7.318962 6.535640 2.657482 8.560231 7.886856 47 H 11.204508 11.073744 4.641905 12.566110 12.451270 48 H 9.732066 8.733704 4.614226 10.944522 10.048977 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878600 2.532867 9.734280 0.000000 25 C 2.085930 7.652774 5.207252 8.105130 0.000000 26 C 8.906052 3.021463 11.032091 1.398743 9.206071 27 C 8.104439 3.763969 9.682242 1.398494 7.991980 28 C 9.983146 4.400941 12.126407 2.417226 10.079480 29 C 9.272675 4.943522 10.907300 2.417659 8.979675 30 C 10.153750 5.204282 12.074620 2.792578 9.980284 31 C 11.406232 6.607972 13.338712 4.219634 11.089660 32 H 4.768570 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776884 6.089427 4.642038 3.879260 34 H 2.643291 4.396710 5.189315 5.919755 4.126104 35 H 6.313299 4.840965 5.711884 4.818368 6.491331 36 H 5.974600 5.788529 4.304077 6.340348 6.423940 37 H 6.864767 4.694056 5.912767 5.331805 7.509856 38 H 3.744706 5.587411 5.047726 5.585479 3.223570 39 H 4.672186 7.181953 3.363874 7.314774 4.223444 40 H 4.584986 8.497378 2.156068 9.953550 5.815333 41 H 5.640012 9.352902 2.136455 9.738879 5.285540 42 H 1.077141 6.814436 4.892911 8.220900 3.142381 43 H 7.503662 1.076251 9.764926 2.938961 8.436307 44 H 3.126614 8.501059 5.733560 8.715847 1.076988 45 H 9.008592 2.724172 11.278821 2.156087 9.527851 46 H 7.515329 4.023435 8.777896 2.138731 7.299338 47 H 10.822114 5.060441 13.114495 3.397067 10.976547 48 H 9.635739 5.881503 11.055447 3.397677 9.127321 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695706 4.976547 6.799535 6.207666 7.024810 34 H 6.917446 6.425296 8.151048 7.736755 8.517284 35 H 6.166102 4.570947 7.090862 5.751005 6.917344 36 H 7.647265 6.265149 8.686718 7.492911 8.623351 37 H 6.512490 5.468134 7.586738 6.707452 7.675693 38 H 6.887037 5.273246 7.747550 6.349528 7.517227 39 H 8.693803 6.914034 9.572511 7.983125 9.260665 40 H 11.119432 10.201002 12.348088 11.524686 12.538549 41 H 11.113134 9.380834 12.035433 10.449437 11.737700 42 H 9.182973 8.602558 10.339675 9.826415 10.637090 43 H 2.913319 4.307052 4.246295 5.305729 5.284607 44 H 9.819654 8.462237 10.591209 9.341161 10.375216 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341768 3.322685 0.000000 34 H 9.886229 2.565253 1.773227 0.000000 35 H 8.152828 3.051509 4.234171 4.681992 0.000000 36 H 9.892007 2.505140 4.715653 4.516771 1.771068 37 H 8.973425 2.479925 4.891431 4.823015 1.768440 38 H 8.688025 4.021712 2.538031 3.479887 3.448045 39 H 10.405980 4.269856 4.487346 4.652019 3.446335 40 H 13.891135 4.515130 6.118418 4.702040 6.468383 41 H 12.874695 5.757677 6.553065 6.206232 5.492564 42 H 11.935985 4.685968 3.633566 2.541751 6.704955 43 H 6.618128 5.157120 4.593348 5.157134 5.899022 44 H 11.396566 6.843619 4.766001 5.174036 7.100786 45 H 4.570971 6.836612 5.865813 6.895557 6.650224 46 H 4.586521 5.539872 4.524946 5.958757 3.686497 47 H 2.666467 8.938913 7.668170 8.969819 8.116811 48 H 2.667200 8.010816 6.718837 8.293334 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929470 4.789101 0.000000 39 H 3.046406 4.599162 2.390650 0.000000 40 H 4.994812 6.192362 5.970175 4.938494 0.000000 41 H 4.430764 6.196506 4.715910 2.495081 4.285202 42 H 6.209650 6.989641 4.556371 5.338337 4.225049 43 H 6.830800 5.667525 6.562439 8.233633 9.334848 44 H 7.100679 8.264436 3.741262 4.581376 6.583568 45 H 7.981699 6.759214 7.385335 9.195614 11.159094 46 H 5.409125 4.818966 4.404762 5.906552 9.444287 47 H 9.681148 8.514766 8.760336 10.623427 13.249248 48 H 7.714012 7.088275 6.465765 7.962773 11.861784 41 42 43 44 45 41 H 0.000000 42 H 6.128616 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482547 4.154861 9.288150 0.000000 45 H 11.553773 9.165548 2.252274 10.218945 0.000000 46 H 8.366613 8.073656 4.772869 7.742138 4.281011 47 H 13.082168 11.133652 4.696166 11.496038 2.449882 48 H 10.389606 10.275694 6.323410 9.379238 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941701214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543460751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3399 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1595 1393. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000610 -0.000003432 -0.000002128 2 9 0.000000381 -0.000003665 -0.000001016 3 9 0.000000166 -0.000000303 -0.000000943 4 8 -0.000000201 0.000001494 0.000000531 5 7 -0.000000819 -0.000001827 0.000003043 6 7 0.000000288 0.000000114 -0.000001390 7 7 -0.000000945 -0.000000174 0.000004048 8 7 -0.000001285 -0.000002504 0.000005238 9 7 -0.000000371 0.000005449 0.000000864 10 6 -0.000000056 -0.000000416 0.000000014 11 6 0.000000539 -0.000000692 -0.000002035 12 6 -0.000000266 -0.000002049 0.000001362 13 6 0.000000098 -0.000000363 -0.000000311 14 6 0.000000789 0.000001061 -0.000003271 15 6 0.000000514 -0.000001083 -0.000001771 16 6 0.000000344 -0.000001943 -0.000000784 17 6 -0.000000021 0.000001327 -0.000000032 18 6 0.000000363 -0.000000562 -0.000001284 19 6 0.000000207 -0.000002046 -0.000000991 20 6 0.000000053 0.000001393 -0.000000262 21 6 -0.000000749 -0.000003177 0.000003687 22 6 0.000000428 -0.000002496 -0.000001566 23 6 0.000000253 -0.000000289 -0.000000641 24 6 0.000000194 0.000000695 -0.000000841 25 6 -0.000001163 -0.000000726 0.000005263 26 6 0.000000291 -0.000000030 -0.000000859 27 6 0.000000025 0.000002696 -0.000000405 28 6 0.000000025 0.000001262 -0.000000527 29 6 0.000000023 0.000003841 0.000000161 30 6 -0.000000062 0.000003190 -0.000000005 31 6 -0.000000459 0.000004331 0.000000624 32 1 0.000000679 -0.000001944 -0.000002566 33 1 -0.000000379 -0.000001700 0.000001675 34 1 -0.000000084 -0.000003350 0.000000761 35 1 0.000000569 0.000002313 -0.000002727 36 1 0.000000795 0.000001321 -0.000003442 37 1 0.000001148 0.000000755 -0.000004688 38 1 -0.000000495 0.000001478 0.000001942 39 1 -0.000000167 0.000002630 0.000000337 40 1 0.000000453 -0.000003337 -0.000001324 41 1 -0.000000088 0.000002697 -0.000000022 42 1 -0.000000630 -0.000004522 0.000003034 43 1 0.000000513 -0.000003448 -0.000001609 44 1 -0.000001610 0.000000387 0.000006367 45 1 0.000000337 -0.000001490 -0.000001199 46 1 -0.000000010 0.000003124 -0.000000358 47 1 0.000000064 0.000000683 -0.000000411 48 1 -0.000000290 0.000005326 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000032 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= -1.59D-11 DEPred=-2.56D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.63027301D-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= 1.88954767D-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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 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D102 0.00984 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000032 0.000004 NO Predicted change in Energy=-1.306222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575602 2.602851 2 9 0 -3.555523 -0.939189 1.736268 3 9 0 -6.925956 -0.954088 -1.501479 4 8 0 -0.782201 0.310127 -1.217509 5 7 0 -2.177659 1.986196 0.806225 6 7 0 1.561673 -1.046292 0.238715 7 7 0 -1.968562 2.726225 -0.303396 8 7 0 -3.789725 3.459422 0.799805 9 7 0 8.652798 0.785412 -1.743778 10 6 0 -1.501965 -0.187025 -0.117406 11 6 0 -0.865046 -1.549578 0.272179 12 6 0 -1.371994 0.812381 1.051564 13 6 0 -2.968243 -0.396569 -0.486171 14 6 0 -0.773329 -2.476924 -0.936284 15 6 0 0.490030 -1.368826 0.889348 16 6 0 -3.929121 -0.765143 0.447858 17 6 0 -3.408107 -0.224619 -1.795766 18 6 0 2.653996 -0.937606 1.067528 19 6 0 -5.261122 -0.958808 0.142355 20 6 0 -4.735911 -0.409054 -2.155706 21 6 0 -3.272566 2.426766 1.439557 22 6 0 2.394062 -1.187728 2.387601 23 6 0 -5.639506 -0.773206 -1.175258 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960292 3.596859 -0.258817 26 6 0 5.119912 -0.548004 1.251928 27 6 0 4.023259 -0.240635 -0.870647 28 6 0 6.329640 -0.198302 0.684497 29 6 0 5.228524 0.109785 -1.449153 30 6 0 6.390540 0.133379 -0.673020 31 6 0 7.638631 0.493300 -1.263966 32 1 0 -1.521601 -1.989185 1.023963 33 1 0 -0.327886 1.109791 1.131714 34 1 0 -1.694870 0.379528 1.993344 35 1 0 -0.095324 -2.053758 -1.672937 36 1 0 -1.753111 -2.610059 -1.391948 37 1 0 -0.396282 -3.451832 -0.632651 38 1 0 -1.016344 1.248807 -1.307195 39 1 0 -2.679265 0.054697 -2.541713 40 1 0 -5.972494 -1.239932 0.903183 41 1 0 -5.070487 -0.274798 -3.173318 42 1 0 -3.641630 1.975395 2.345255 43 1 0 3.068413 -1.165628 3.226099 44 1 0 -3.080696 4.355177 -1.014038 45 1 0 5.090466 -0.809709 2.300133 46 1 0 3.118767 -0.260759 -1.459935 47 1 0 7.229068 -0.182808 1.282635 48 1 0 5.277253 0.366204 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524678 4.239918 6.278901 0.000000 5 N 4.943238 3.364724 6.042937 2.975233 0.000000 6 N 2.557740 5.332900 8.664676 3.074769 4.847747 7 N 5.856303 4.484856 6.289344 2.842637 1.350046 8 N 7.009580 4.503287 5.883105 4.799252 2.183849 9 N 9.330413 12.811248 15.677441 9.461610 11.191210 10 C 3.789586 2.866872 5.650108 1.405506 2.456124 11 C 2.830834 3.123268 6.343115 2.384226 3.809180 12 C 3.546223 2.881773 6.362777 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153043 6.363434 2.801217 4.992787 15 C 1.744155 4.155522 7.802878 2.979312 4.287148 16 C 5.207235 1.352726 3.580033 3.719241 3.281145 17 C 6.196129 3.606606 3.604718 2.741480 3.629334 18 C 2.534165 6.245425 9.918444 4.311111 5.653475 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126652 4.588563 21 C 5.786599 3.390834 5.781619 4.212135 1.339416 22 C 1.711089 5.990290 10.101597 5.032796 5.785773 23 C 7.458879 3.584344 1.339436 4.976827 4.850254 24 C 3.972557 7.617695 11.062502 5.106270 6.648239 25 C 6.974709 4.991031 6.162938 4.057805 2.083522 26 C 4.695920 8.697746 12.363215 6.455188 7.737917 27 C 4.961597 8.044994 10.990554 4.849340 6.798680 28 C 6.066682 9.968529 13.455873 7.379323 8.784132 29 C 6.276375 9.402485 12.201063 6.018522 7.966127 30 C 6.750103 10.289764 13.386485 7.195549 8.890170 31 C 8.173335 11.677436 14.638256 8.422953 10.142681 32 H 2.790242 2.397230 6.054448 3.295109 4.035031 33 H 3.243318 3.870587 7.397825 2.522838 2.072603 34 H 3.182735 2.295023 6.430908 3.338766 2.055169 35 H 4.383062 4.983766 6.920708 2.503431 5.177219 36 H 4.821979 3.978220 5.432547 3.082301 5.112510 37 H 3.909374 4.680380 7.044873 3.826660 5.900493 38 H 5.133778 4.527408 6.309834 0.971590 2.521694 39 H 6.389514 4.478477 4.487105 2.327577 3.897562 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588290 4.749392 5.414547 42 H 5.646905 2.978771 5.845171 4.862380 2.124133 43 H 2.443596 6.793188 11.058126 6.062238 6.581113 44 H 7.928746 5.984978 6.573577 4.656921 3.121043 45 H 4.426280 8.665323 12.604264 6.936573 7.929342 46 H 4.887389 7.431160 10.068709 3.949967 6.183560 47 H 6.765480 10.820596 14.446829 8.406791 9.665301 48 H 7.096326 9.881654 12.314772 6.193432 8.313538 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018101 2.251947 0.000000 9 N 7.587455 10.892876 12.978310 0.000000 10 C 3.201724 2.956236 4.401330 10.330050 0.000000 11 C 2.478584 4.453260 5.824279 10.005279 1.553703 12 C 3.566761 2.419630 3.593833 10.407262 1.543436 13 C 4.633329 3.283993 4.146955 11.748500 1.526391 14 C 2.979860 5.376047 6.881341 10.007335 2.538722 15 C 1.294515 4.923084 6.452620 8.843352 2.525519 16 C 5.501963 4.074042 4.241492 12.865153 2.558286 17 C 5.432584 3.606513 4.522697 12.103235 2.540016 18 C 1.375468 6.055669 7.805579 6.845281 4.386279 19 C 6.824036 4.961764 4.702978 14.149098 3.846347 20 C 6.767487 4.573755 4.959377 13.448195 3.829148 21 C 6.072398 2.197268 1.320271 12.451585 3.520095 22 C 2.308807 6.449262 7.896602 7.754569 4.738723 23 C 7.343765 5.146065 5.023714 14.388275 4.310674 24 C 2.447193 6.821717 8.732738 5.378979 5.498703 25 C 6.500350 1.320424 1.351861 12.040482 4.057646 26 C 3.733090 7.961538 9.779853 4.820118 6.771605 27 C 2.817655 6.710138 8.804746 4.821593 5.576589 28 C 4.863262 8.853753 10.760752 3.501611 7.872560 29 C 4.198954 7.743162 9.879610 3.502703 6.867396 30 C 5.053795 8.759798 10.810623 2.586403 7.918523 31 C 6.446536 9.909935 11.986007 1.159346 9.237312 32 H 3.318469 4.919019 5.906095 10.903081 2.133281 33 H 3.002762 2.713709 4.197053 9.435378 2.149533 34 H 3.964437 3.294983 3.911356 11.009317 2.193960 35 H 2.723057 5.313464 7.082246 9.197584 2.807670 36 H 4.011510 5.450439 6.766844 10.951527 2.749295 37 H 3.221721 6.383483 7.831527 10.053591 3.485251 38 H 3.781995 2.024128 4.125277 9.690080 1.926925 39 H 5.189269 3.556996 4.898063 11.383598 2.705870 40 H 7.565889 5.763480 5.182576 15.000253 4.704875 41 H 7.498181 5.183100 5.600934 13.838214 4.699006 42 H 6.375144 3.221530 2.147716 13.011119 3.913940 43 H 3.347980 7.278391 8.620444 7.726033 5.746742 44 H 7.231656 2.096507 2.143625 12.286197 4.891620 45 H 4.093629 8.313307 9.966657 5.620305 7.049281 46 H 2.434547 6.011703 8.165381 5.639196 4.812379 47 H 5.827070 9.776214 11.615195 3.481901 8.842571 48 H 4.825738 7.930056 10.131661 3.483990 7.206169 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872474 3.846686 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847735 4.481991 17 C 3.535403 3.650810 1.392152 3.571223 4.869755 18 C 3.659336 4.389908 5.858009 4.258089 2.213695 19 C 4.437494 4.369106 2.443041 4.858850 5.813937 20 C 4.709460 4.805666 2.431492 4.633047 6.124049 21 C 4.792728 2.523679 3.431073 5.994746 5.372744 22 C 3.902273 4.468625 6.135049 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161341 6.495274 24 C 4.917639 5.528284 6.988324 5.287375 3.573092 25 C 5.581920 3.463107 3.999902 6.490963 6.154757 26 C 6.146770 6.635935 8.274188 6.575660 4.716039 27 C 5.187958 5.823443 7.003802 5.292689 4.105375 28 C 7.332084 7.776334 9.373388 7.633559 5.959289 29 C 6.545843 7.093240 8.268659 6.555634 5.487094 30 C 7.507947 7.980737 9.375638 7.629156 6.285987 31 C 8.879505 9.308859 10.672517 8.926964 7.694594 32 H 1.090641 2.805693 2.628632 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164080 2.621311 34 H 2.715229 1.085616 2.893406 4.194196 3.008212 35 H 2.151777 4.155424 3.522550 1.086930 2.716077 36 H 2.163931 4.222451 2.682632 1.088727 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727809 38 H 3.216873 2.425015 2.681652 3.752027 3.734430 39 H 3.712557 3.898036 2.124242 3.552337 4.882933 40 H 5.155587 5.039703 3.415712 5.652000 6.463824 41 H 5.584107 5.719304 3.413945 5.321582 6.972912 42 H 4.942924 2.859631 3.754549 6.230473 5.511270 43 H 4.934082 5.325254 7.128367 5.814114 3.485650 44 H 6.436583 4.442723 4.782299 7.211629 7.009791 45 H 6.334676 6.778899 8.536800 6.902036 4.844268 46 H 4.531229 5.256062 6.165903 4.509325 3.695565 47 H 8.270656 8.661527 10.351788 8.615390 6.853900 48 H 7.004953 7.550342 8.521480 6.865161 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614466 6.742098 0.000000 19 C 1.380241 2.780110 7.969033 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406291 4.185156 6.825067 4.135118 4.807200 22 C 6.627505 7.217569 1.368473 7.980939 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881463 7.711503 1.466544 9.225502 9.080082 25 C 4.523834 4.143241 7.337628 5.119458 4.774761 26 C 9.087281 9.062015 2.503305 10.448243 10.429215 27 C 8.077989 7.488745 2.473293 9.367053 8.854535 28 C 10.277133 10.048686 3.768772 11.628329 11.426179 29 C 9.392902 8.650049 3.749521 10.663370 10.002918 30 C 10.419170 9.869255 4.258906 11.731110 11.237905 31 C 11.761246 11.082808 5.685944 13.057182 12.439402 32 H 2.761581 3.824064 4.306196 3.977805 4.789457 33 H 4.117272 4.454048 3.617675 5.440105 5.704796 34 H 2.947995 4.202086 4.637306 4.235027 5.204268 35 H 4.566870 3.786207 4.039147 5.583876 4.947036 36 H 3.394646 2.931280 5.316832 4.169755 3.784818 37 H 4.568014 4.564957 4.303038 5.521094 5.514579 38 H 3.952275 2.851353 4.887852 4.999290 4.159766 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345641 4.694961 7.053585 4.010620 5.209769 43 H 7.539529 8.249239 2.209788 8.884448 9.510189 44 H 5.392091 4.657556 8.076705 5.859175 5.171173 45 H 9.207923 9.452219 2.733507 10.575141 10.796884 46 H 7.318935 6.535608 2.657481 8.560207 7.886828 47 H 11.204514 11.073743 4.641905 12.566115 12.451269 48 H 9.732040 8.733672 4.614226 10.944497 10.048946 21 22 23 24 25 21 C 0.000000 22 C 6.787786 0.000000 23 C 4.762298 8.797956 0.000000 24 C 7.878591 2.532867 9.734274 0.000000 25 C 2.085930 7.652771 5.207256 8.105110 0.000000 26 C 8.906074 3.021466 11.032091 1.398743 9.206082 27 C 8.104390 3.763967 9.682224 1.398494 7.991914 28 C 9.983159 4.400942 12.126404 2.417226 10.079480 29 C 9.272625 4.943521 10.907281 2.417659 8.979604 30 C 10.153730 5.204283 12.074608 2.792577 9.980247 31 C 11.406207 6.607973 13.338697 4.219634 11.089616 32 H 4.768566 4.223063 4.824140 5.677383 5.909250 33 H 3.240421 3.776884 6.089426 4.642027 3.879258 34 H 2.643292 4.396714 5.189315 5.919751 4.126105 35 H 6.313287 4.840974 5.711870 4.818381 6.491321 36 H 5.974594 5.788529 4.304074 6.340354 6.423947 37 H 6.864763 4.694051 5.912772 5.331805 7.509856 38 H 3.744699 5.587405 5.047730 5.585461 3.223566 39 H 4.672176 7.181951 3.363874 7.314763 4.223447 40 H 4.584973 8.497382 2.156069 9.953547 5.815337 41 H 5.639999 9.352901 2.136454 9.738870 5.285543 42 H 1.077141 6.814449 4.892886 8.220899 3.142381 43 H 7.503669 1.076251 9.764927 2.938961 8.436303 44 H 3.126614 8.501054 5.733569 8.715823 1.076988 45 H 9.008644 2.724177 11.278829 2.156086 9.527894 46 H 7.515251 4.023432 8.777870 2.138731 7.299238 47 H 10.822145 5.060444 13.114496 3.397066 10.976567 48 H 9.635664 5.881501 11.055420 3.397676 9.127220 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114936 8.060054 7.489069 8.365823 33 H 5.695722 4.976502 6.799541 6.207623 7.024792 34 H 6.917461 6.425267 8.151057 7.736726 8.517273 35 H 6.166103 4.570975 7.090865 5.751031 6.917358 36 H 7.647260 6.265171 8.686717 7.492933 8.623361 37 H 6.512469 5.468160 7.586722 6.707476 7.675696 38 H 6.887037 5.273197 7.747544 6.349480 7.517199 39 H 8.693799 6.914009 9.572503 7.983098 9.260647 40 H 11.119436 10.200988 12.348089 11.524670 12.538541 41 H 11.113131 9.380814 12.035426 10.449414 11.737684 42 H 9.183002 8.602519 10.339695 9.826376 10.637079 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819662 8.462164 10.591205 9.341082 10.375172 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341747 3.322683 0.000000 34 H 9.886216 2.565253 1.773228 0.000000 35 H 8.152842 3.051508 4.234170 4.681992 0.000000 36 H 9.892018 2.505136 4.715657 4.516771 1.771068 37 H 8.973430 2.479929 4.891428 4.823018 1.768440 38 H 8.687995 4.021713 2.538026 3.479885 3.448041 39 H 10.405960 4.269858 4.487346 4.652021 3.446318 40 H 13.891125 4.515132 6.118417 4.702039 6.468372 41 H 12.874676 5.757680 6.553064 6.206233 5.492548 42 H 11.935970 4.685961 3.633572 2.541753 6.704941 43 H 6.618128 5.157119 4.593347 5.157137 5.899031 44 H 11.396514 6.843622 4.765999 5.174036 7.100778 45 H 4.570972 6.836607 5.865852 6.895592 6.650215 46 H 4.586521 5.539876 4.524873 5.958709 3.686543 47 H 2.666467 8.938910 7.668191 8.969838 8.116809 48 H 2.667199 8.010819 6.718777 8.293291 5.949854 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789102 0.000000 39 H 3.046415 4.599161 2.390657 0.000000 40 H 4.994805 6.192369 5.970177 4.938495 0.000000 41 H 4.430768 6.196509 4.715916 2.495081 4.285203 42 H 6.209636 6.989635 4.556364 5.338323 4.225024 43 H 6.830800 5.667521 6.562430 8.233630 9.334852 44 H 7.100691 8.264438 3.741260 4.581382 6.583576 45 H 7.981683 6.759174 7.385352 9.195618 11.159106 46 H 5.409161 4.819016 4.404687 5.906517 9.444265 47 H 9.681140 8.514740 8.760340 10.623423 13.249254 48 H 7.714044 7.088314 6.465699 7.962737 11.861761 41 42 43 44 45 41 H 0.000000 42 H 6.128593 0.000000 43 H 10.391718 7.461005 0.000000 44 H 5.482557 4.154860 9.288143 0.000000 45 H 11.553776 9.165606 2.252285 10.218985 0.000000 46 H 8.366586 8.073589 4.772865 7.742031 4.281010 47 H 13.082164 11.133691 4.696172 11.496054 2.449883 48 H 10.389576 10.275631 6.323407 9.379125 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950065906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551825293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000660 -0.000003358 -0.000001999 2 9 0.000000351 -0.000003672 -0.000001072 3 9 0.000000402 -0.000000267 -0.000000806 4 8 -0.000000192 0.000001243 0.000000758 5 7 -0.000000500 -0.000001859 0.000002981 6 7 0.000000328 0.000000320 -0.000001469 7 7 -0.000001028 -0.000000425 0.000004010 8 7 -0.000001175 -0.000002462 0.000005158 9 7 -0.000000225 0.000005415 0.000000845 10 6 0.000000252 -0.000000152 -0.000000282 11 6 0.000000480 -0.000000684 -0.000001944 12 6 -0.000000324 -0.000001772 0.000001322 13 6 0.000000016 -0.000000365 -0.000000137 14 6 0.000000789 0.000000957 -0.000003390 15 6 0.000000415 -0.000001131 -0.000001843 16 6 0.000000059 -0.000002086 -0.000000754 17 6 -0.000000099 0.000001332 -0.000000090 18 6 0.000000273 -0.000000664 -0.000001278 19 6 0.000000594 -0.000001974 -0.000000858 20 6 0.000000013 0.000001381 -0.000000191 21 6 -0.000001010 -0.000003070 0.000003765 22 6 0.000000531 -0.000002501 -0.000001658 23 6 -0.000000093 -0.000000344 -0.000000914 24 6 0.000000215 0.000000705 -0.000000752 25 6 -0.000001314 -0.000000580 0.000005392 26 6 0.000000172 0.000000004 -0.000000755 27 6 0.000000044 0.000002607 -0.000000460 28 6 0.000000177 0.000001238 -0.000000351 29 6 -0.000000235 0.000003832 -0.000000004 30 6 -0.000000011 0.000003120 0.000000067 31 6 -0.000000529 0.000004457 0.000000573 32 1 0.000000657 -0.000001931 -0.000002617 33 1 -0.000000383 -0.000001699 0.000001779 34 1 -0.000000058 -0.000003427 0.000000706 35 1 0.000000633 0.000002310 -0.000002747 36 1 0.000000847 0.000001362 -0.000003416 37 1 0.000001127 0.000000751 -0.000004674 38 1 -0.000000578 0.000001468 0.000001957 39 1 -0.000000152 0.000002652 0.000000343 40 1 0.000000376 -0.000003337 -0.000001377 41 1 -0.000000053 0.000002691 -0.000000053 42 1 -0.000000554 -0.000004591 0.000003055 43 1 0.000000502 -0.000003487 -0.000001626 44 1 -0.000001541 0.000000317 0.000006376 45 1 0.000000344 -0.000001452 -0.000001245 46 1 0.000000004 0.000003114 -0.000000341 47 1 0.000000063 0.000000709 -0.000000425 48 1 -0.000000266 0.000005306 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001938 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 0.000000049 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= -1.77D-11 DEPred=-1.31D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.81683500D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 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2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00001 -0.00001 -0.80445 D7 1.31890 0.00000 0.00000 -0.00001 -0.00001 1.31889 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02609 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 0.00000 0.00000 0.00001 0.00001 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-0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-1.127429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575593 2.602844 2 9 0 -3.555521 -0.939203 1.736263 3 9 0 -6.925958 -0.954093 -1.501479 4 8 0 -0.782206 0.310140 -1.217511 5 7 0 -2.177668 1.986195 0.806236 6 7 0 1.561675 -1.046287 0.238708 7 7 0 -1.968586 2.726224 -0.303387 8 7 0 -3.789733 3.459422 0.799839 9 7 0 8.652816 0.785378 -1.743772 10 6 0 -1.501967 -0.187019 -0.117410 11 6 0 -0.865044 -1.549572 0.272167 12 6 0 -1.371997 0.812382 1.051565 13 6 0 -2.968246 -0.396565 -0.486173 14 6 0 -0.773322 -2.476911 -0.936301 15 6 0 0.490031 -1.368819 0.889339 16 6 0 -3.929121 -0.765150 0.447854 17 6 0 -3.408112 -0.224609 -1.795767 18 6 0 2.653996 -0.937600 1.067523 19 6 0 -5.261121 -0.958817 0.142351 20 6 0 -4.735915 -0.409047 -2.155707 21 6 0 -3.272567 2.426765 1.439583 22 6 0 2.394061 -1.187720 2.387596 23 6 0 -5.639509 -0.773208 -1.175260 24 6 0 3.949911 -0.572971 0.485801 25 6 0 -2.960314 3.596860 -0.258793 26 6 0 5.119906 -0.547960 1.251940 27 6 0 4.023276 -0.240685 -0.870662 28 6 0 6.329636 -0.198265 0.684510 29 6 0 5.228544 0.109727 -1.449166 30 6 0 6.390550 0.133363 -0.673019 31 6 0 7.638644 0.493275 -1.263963 32 1 0 -1.521599 -1.989185 1.023947 33 1 0 -0.327891 1.109796 1.131717 34 1 0 -1.694871 0.379521 1.993343 35 1 0 -0.095310 -2.053742 -1.672947 36 1 0 -1.753100 -2.610039 -1.391973 37 1 0 -0.396279 -3.451821 -0.632671 38 1 0 -1.016356 1.248818 -1.307196 39 1 0 -2.679273 0.054715 -2.541713 40 1 0 -5.972492 -1.239948 0.903178 41 1 0 -5.070492 -0.274787 -3.173318 42 1 0 -3.641618 1.975392 2.345285 43 1 0 3.068411 -1.165623 3.226094 44 1 0 -3.080727 4.355179 -1.014012 45 1 0 5.090449 -0.809620 2.300154 46 1 0 3.118792 -0.260842 -1.459960 47 1 0 7.229057 -0.182736 1.282659 48 1 0 5.277284 0.366104 -2.497558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524676 4.239919 6.278902 0.000000 5 N 4.943228 3.364725 6.042938 2.975236 0.000000 6 N 2.557740 5.332900 8.664678 3.074775 4.847753 7 N 5.856298 4.484851 6.289332 2.842637 1.350046 8 N 7.009566 4.503292 5.883119 4.799261 2.183849 9 N 9.330413 12.811256 15.677456 9.461629 11.191241 10 C 3.789582 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123266 6.343114 2.384225 3.809181 12 C 3.546215 2.881776 6.362778 2.397668 1.444689 13 C 4.969320 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153044 6.363437 2.801215 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287148 16 C 5.207229 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311116 5.653479 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126653 4.588564 21 C 5.786583 3.390843 5.781635 4.212143 1.339416 22 C 1.711089 5.990285 10.101595 5.032797 5.785770 23 C 7.458874 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617696 11.062507 5.106279 6.648250 25 C 6.974700 4.991030 6.162935 4.057810 2.083522 26 C 4.695919 8.697739 12.363215 6.455187 7.737904 27 C 4.961598 8.045007 10.990568 4.849367 6.798726 28 C 6.066681 9.968526 13.455876 7.379326 8.784128 29 C 6.276376 9.402500 12.201080 6.018549 7.966175 30 C 6.750103 10.289770 13.386496 7.195564 8.890193 31 C 8.173335 11.677443 14.638269 8.422969 10.142708 32 H 2.790244 2.397226 6.054443 3.295107 4.035030 33 H 3.243311 3.870589 7.397826 2.522840 2.072603 34 H 3.182723 2.295025 6.430908 3.338766 2.055168 35 H 4.383060 4.983770 6.920721 2.503435 5.177225 36 H 4.821984 3.978225 5.432550 3.082290 5.112508 37 H 3.909382 4.680375 7.044869 3.826660 5.900493 38 H 5.133777 4.527409 6.309830 0.971590 2.521698 39 H 6.389512 4.478477 4.487106 2.327577 3.897562 40 H 6.933891 2.574146 2.602534 5.817144 4.981776 41 H 8.296691 5.180788 2.588292 4.749392 5.414548 42 H 5.646885 2.978788 5.845200 4.862389 2.124133 43 H 2.443595 6.793183 11.058123 6.062240 6.581110 44 H 7.928739 5.984974 6.573568 4.656925 3.121042 45 H 4.426278 8.665308 12.604258 6.936563 7.929306 46 H 4.887392 7.431182 10.068730 3.950011 6.183632 47 H 6.765478 10.820587 14.446828 8.406789 9.665283 48 H 7.096328 9.881675 12.314796 6.193469 8.313606 6 7 8 9 10 6 N 0.000000 7 N 5.195040 0.000000 8 N 7.018108 2.251947 0.000000 9 N 7.587457 10.892922 12.978347 0.000000 10 C 3.201727 2.956231 4.401335 10.330063 0.000000 11 C 2.478584 4.453257 5.824283 10.005281 1.553703 12 C 3.566766 2.419630 3.593833 10.407282 1.543436 13 C 4.633332 3.283983 4.146964 11.748515 1.526391 14 C 2.979856 5.376044 6.881349 10.007327 2.538723 15 C 1.294515 4.923086 6.452620 8.843353 2.525520 16 C 5.501964 4.074034 4.241501 12.865165 2.558288 17 C 5.432588 3.606501 4.522709 12.103253 2.540017 18 C 1.375469 6.055680 7.805582 6.845280 4.386281 19 C 6.824037 4.961754 4.702989 14.149110 3.846348 20 C 6.767491 4.573743 4.959392 13.448214 3.829148 21 C 6.072403 2.197268 1.320271 12.451612 3.520102 22 C 2.308807 6.449266 7.896594 7.754568 4.738722 23 C 7.343767 5.146053 5.023728 14.388291 4.310675 24 C 2.447194 6.821738 8.732749 5.378979 5.498708 25 C 6.500361 1.320424 1.351861 12.040530 4.057647 26 C 3.733092 7.961535 9.779835 4.820117 6.771602 27 C 2.817655 6.710198 8.804799 4.821593 5.576610 28 C 4.863264 8.853760 10.760744 3.501609 7.872560 29 C 4.198954 7.743226 9.879666 3.502704 6.867416 30 C 5.053796 8.759835 10.810650 2.586403 7.918533 31 C 6.446537 9.909977 11.986039 1.159346 9.237324 32 H 3.318469 4.919014 5.906097 10.903081 2.133281 33 H 3.002768 2.713714 4.197051 9.435400 2.149534 34 H 3.964437 3.294982 3.911354 11.009330 2.193959 35 H 2.723047 5.313468 7.082261 9.197571 2.807675 36 H 4.011505 5.450427 6.766851 10.951516 2.749292 37 H 3.221720 6.383480 7.831533 10.053582 3.485251 38 H 3.782006 2.024130 4.125286 9.690111 1.926924 39 H 5.189275 3.556985 4.898074 11.383620 2.705870 40 H 7.565890 5.763470 5.182586 15.000264 4.704876 41 H 7.498185 5.183087 5.600950 13.838234 4.699006 42 H 6.375144 3.221530 2.147717 13.011134 3.913949 43 H 3.347980 7.278396 8.620435 7.726031 5.746741 44 H 7.231668 2.096506 2.143625 12.286254 4.891619 45 H 4.093632 8.313278 9.966610 5.620304 7.049269 46 H 2.434545 6.011792 8.165463 5.639197 4.812411 47 H 5.827072 9.776207 11.615170 3.481899 8.842566 48 H 4.825738 7.930143 10.131744 3.483992 7.206198 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847737 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869756 18 C 3.659336 4.389911 5.858011 4.258086 2.213695 19 C 4.437493 4.369107 2.443040 4.858852 5.813935 20 C 4.709460 4.805666 2.431492 4.633051 6.124049 21 C 4.792732 2.523679 3.431084 5.994755 5.372743 22 C 3.902273 4.468621 6.135047 4.768922 2.429588 23 C 5.049089 5.067988 2.784304 5.161345 6.495274 24 C 4.917640 5.528291 6.988329 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146771 6.635924 8.274186 6.575666 4.716040 27 C 5.187958 5.823477 7.003821 5.292671 4.105376 28 C 7.332085 7.776329 9.373390 7.633562 5.959291 29 C 6.545843 7.093273 8.268679 6.555617 5.487095 30 C 7.507948 7.980752 9.375649 7.629148 6.285988 31 C 8.879506 9.308876 10.672530 8.926956 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164081 2.621312 34 H 2.715227 1.085615 2.893405 4.194194 3.008207 35 H 2.151777 4.155426 3.522560 1.086930 2.716073 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996381 1.088487 2.727812 38 H 3.216873 2.425018 2.681648 3.752024 3.734433 39 H 3.712558 3.898035 2.124242 3.552341 4.882935 40 H 5.155587 5.039705 3.415712 5.652003 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942930 2.859630 3.754566 6.230484 5.511266 43 H 4.934082 5.325251 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009794 45 H 6.334679 6.778870 8.536791 6.902051 4.844270 46 H 4.531229 5.256116 6.165932 4.509293 3.695566 47 H 8.270658 8.661512 10.351786 8.615398 6.853901 48 H 7.004954 7.550389 8.521507 6.865135 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406304 4.185170 6.825066 4.135132 4.807216 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711511 1.466544 9.225505 9.080089 25 C 4.523832 4.143240 7.337637 5.119455 4.774759 26 C 9.087277 9.062017 2.503306 10.448239 10.429217 27 C 8.078005 7.488765 2.473293 9.367067 8.854554 28 C 10.277133 10.048692 3.768772 11.628329 11.426185 29 C 9.392918 8.650071 3.749522 10.663385 10.002938 30 C 10.419179 9.869269 4.258906 11.731118 11.237918 31 C 11.761256 11.082824 5.685943 13.057191 12.439418 32 H 2.761577 3.824062 4.306196 3.977800 4.789454 33 H 4.117273 4.454049 3.617679 5.440106 5.704797 34 H 2.947996 4.202085 4.637304 4.235028 5.204268 35 H 4.566878 3.786221 4.039137 5.583885 4.947050 36 H 3.394650 2.931277 5.316829 4.169760 3.784817 37 H 4.568009 4.564956 4.303040 5.521088 5.514577 38 H 3.952273 2.851348 4.887862 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345664 4.694981 7.053578 4.010647 5.209795 43 H 7.539525 8.249239 2.209788 8.884443 9.510189 44 H 5.392086 4.657551 8.076716 5.859168 5.171166 45 H 9.207911 9.452214 2.733507 10.575130 10.796879 46 H 7.318959 6.535637 2.657482 8.560229 7.886853 47 H 11.204509 11.073744 4.641905 12.566111 12.451270 48 H 9.732064 8.733702 4.614226 10.944520 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787775 0.000000 23 C 4.762315 8.797954 0.000000 24 C 7.878598 2.532867 9.734279 0.000000 25 C 2.085930 7.652771 5.207254 8.105129 0.000000 26 C 8.906054 3.021463 11.032091 1.398743 9.206073 27 C 8.104433 3.763969 9.682240 1.398495 7.991975 28 C 9.983147 4.400941 12.126407 2.417226 10.079483 29 C 9.272671 4.943522 10.907298 2.417659 8.979670 30 C 10.153748 5.204282 12.074619 2.792577 9.980283 31 C 11.406230 6.607972 13.338711 4.219633 11.089658 32 H 4.768570 4.223064 4.824137 5.677384 5.909249 33 H 3.240417 3.776881 6.089427 4.642037 3.879259 34 H 2.643290 4.396707 5.189316 5.919754 4.126104 35 H 6.313299 4.840967 5.711883 4.818370 6.491332 36 H 5.974603 5.788529 4.304077 6.340348 6.423943 37 H 6.864768 4.694056 5.912768 5.331804 7.509858 38 H 3.744708 5.587409 5.047726 5.585478 3.223572 39 H 4.672188 7.181952 3.363874 7.314773 4.223446 40 H 4.584988 8.497378 2.156068 9.953550 5.815333 41 H 5.640015 9.352901 2.136455 9.738878 5.285542 42 H 1.077141 6.814432 4.892914 8.220897 3.142381 43 H 7.503657 1.076251 9.764925 2.938961 8.436303 44 H 3.126614 8.501056 5.733561 8.715846 1.076988 45 H 9.008596 2.724173 11.278822 2.156087 9.527857 46 H 7.515321 4.023435 8.777893 2.138731 7.299328 47 H 10.822117 5.060441 13.114496 3.397067 10.976552 48 H 9.635733 5.881502 11.055445 3.397677 9.127314 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489069 8.365824 33 H 5.695709 4.976542 6.799536 6.207662 7.024809 34 H 6.917447 6.425292 8.151049 7.736752 8.517283 35 H 6.166102 4.570950 7.090862 5.751008 6.917345 36 H 7.647264 6.265151 8.686717 7.492913 8.623351 37 H 6.512485 5.468136 7.586734 6.707453 7.675691 38 H 6.887038 5.273241 7.747551 6.349524 7.517226 39 H 8.693802 6.914031 9.572511 7.983122 9.260663 40 H 11.119432 10.201001 12.348088 11.524684 12.538548 41 H 11.113134 9.380832 12.035432 10.449435 11.737699 42 H 9.182974 8.602553 10.339675 9.826410 10.637087 43 H 2.913319 4.307051 4.246295 5.305729 5.284606 44 H 9.819658 8.462232 10.591212 9.341156 10.375215 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341767 3.322685 0.000000 34 H 9.886227 2.565252 1.773227 0.000000 35 H 8.152828 3.051509 4.234171 4.681991 0.000000 36 H 9.892007 2.505139 4.715654 4.516771 1.771068 37 H 8.973423 2.479926 4.891430 4.823015 1.768440 38 H 8.688023 4.021712 2.538032 3.479887 3.448044 39 H 10.405979 4.269856 4.487346 4.652019 3.446333 40 H 13.891134 4.515129 6.118419 4.702041 6.468381 41 H 12.874693 5.757677 6.553065 6.206233 5.492562 42 H 11.935982 4.685967 3.633565 2.541750 6.704955 43 H 6.618127 5.157121 4.593345 5.157130 5.899024 44 H 11.396565 6.843619 4.766001 5.174035 7.100787 45 H 4.570971 6.836611 5.865818 6.895560 6.650223 46 H 4.586521 5.539873 4.524938 5.958751 3.686503 47 H 2.666466 8.938913 7.668173 8.969821 8.116810 48 H 2.667199 8.010817 6.718831 8.293329 5.949824 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789101 0.000000 39 H 3.046410 4.599163 2.390650 0.000000 40 H 4.994811 6.192363 5.970175 4.938494 0.000000 41 H 4.430766 6.196507 4.715910 2.495081 4.285202 42 H 6.209652 6.989642 4.556372 5.338339 4.225051 43 H 6.830801 5.667525 6.562436 8.233632 9.334848 44 H 7.100683 8.264438 3.741264 4.581378 6.583568 45 H 7.981696 6.759207 7.385338 9.195615 11.159095 46 H 5.409129 4.818971 4.404754 5.906549 9.444285 47 H 9.681146 8.514761 8.760339 10.623427 13.249249 48 H 7.714016 7.088277 6.465760 7.962770 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128619 0.000000 43 H 10.391718 7.460984 0.000000 44 H 5.482550 4.154861 9.288146 0.000000 45 H 11.553773 9.165551 2.252275 10.218951 0.000000 46 H 8.366610 8.073647 4.772869 7.742128 4.281011 47 H 13.082168 11.133654 4.696167 11.496043 2.449882 48 H 10.389604 10.275687 6.323409 9.379230 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942214561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543974101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3315 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3415 453. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 -0.000003427 -0.000002252 2 9 0.000000365 -0.000003658 -0.000001019 3 9 0.000000022 -0.000000323 -0.000000994 4 8 -0.000000236 0.000001633 0.000000519 5 7 -0.000000761 -0.000001839 0.000002829 6 7 0.000000300 0.000000112 -0.000001329 7 7 -0.000001100 -0.000000228 0.000004400 8 7 -0.000001421 -0.000002219 0.000005101 9 7 -0.000000563 0.000005452 0.000000929 10 6 -0.000000225 -0.000000531 0.000000173 11 6 0.000000569 -0.000000669 -0.000001991 12 6 -0.000000285 -0.000001988 0.000001366 13 6 0.000000062 -0.000000363 -0.000000479 14 6 0.000000761 0.000001110 -0.000003211 15 6 0.000000451 -0.000001064 -0.000001737 16 6 0.000000499 -0.000001874 -0.000000861 17 6 0.000000125 0.000001326 0.000000197 18 6 0.000000466 -0.000000511 -0.000001252 19 6 0.000000098 -0.000002063 -0.000001029 20 6 0.000000021 0.000001389 -0.000000297 21 6 -0.000000407 -0.000003461 0.000003645 22 6 0.000000446 -0.000002538 -0.000001608 23 6 0.000000435 -0.000000273 -0.000000514 24 6 0.000000141 0.000000653 -0.000000878 25 6 -0.000001096 -0.000000781 0.000005113 26 6 0.000000207 0.000000002 -0.000000923 27 6 -0.000000066 0.000002606 -0.000000238 28 6 -0.000000040 0.000001162 -0.000000320 29 6 -0.000000186 0.000003863 0.000000062 30 6 -0.000000249 0.000003151 0.000000135 31 6 0.000000249 0.000004448 0.000000328 32 1 0.000000747 -0.000001977 -0.000002584 33 1 -0.000000400 -0.000001733 0.000001669 34 1 -0.000000082 -0.000003338 0.000000747 35 1 0.000000578 0.000002308 -0.000002734 36 1 0.000000792 0.000001324 -0.000003461 37 1 0.000001144 0.000000741 -0.000004694 38 1 -0.000000449 0.000001468 0.000001901 39 1 -0.000000197 0.000002611 0.000000319 40 1 0.000000458 -0.000003334 -0.000001320 41 1 -0.000000100 0.000002695 -0.000000028 42 1 -0.000000718 -0.000004526 0.000003133 43 1 0.000000509 -0.000003451 -0.000001621 44 1 -0.000001649 0.000000411 0.000006389 45 1 0.000000346 -0.000001506 -0.000001189 46 1 -0.000000018 0.000003155 -0.000000366 47 1 0.000000118 0.000000678 -0.000000423 48 1 -0.000000257 0.000005377 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001941 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 0.000000076 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= 1.36D-12 DEPred=-1.13D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.88771197D-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: 0.31735 0.68265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 0.00000 -0.00000 2.44628 R11 2.59926 0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 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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=-2.692171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575603 2.602848 2 9 0 -3.555522 -0.939191 1.736267 3 9 0 -6.925958 -0.954089 -1.501476 4 8 0 -0.782203 0.310129 -1.217512 5 7 0 -2.177659 1.986196 0.806227 6 7 0 1.561673 -1.046290 0.238713 7 7 0 -1.968571 2.726222 -0.303398 8 7 0 -3.789723 3.459425 0.799817 9 7 0 8.652803 0.785406 -1.743773 10 6 0 -1.501965 -0.187024 -0.117408 11 6 0 -0.865045 -1.549577 0.272174 12 6 0 -1.371993 0.812381 1.051562 13 6 0 -2.968244 -0.396568 -0.486172 14 6 0 -0.773327 -2.476921 -0.936290 15 6 0 0.490030 -1.368825 0.889345 16 6 0 -3.929121 -0.765144 0.447858 17 6 0 -3.408109 -0.224618 -1.795766 18 6 0 2.653995 -0.937605 1.067527 19 6 0 -5.261122 -0.958809 0.142355 20 6 0 -4.735913 -0.409053 -2.155705 21 6 0 -3.272562 2.426769 1.439566 22 6 0 2.394062 -1.187728 2.387599 23 6 0 -5.639508 -0.773206 -1.175257 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960298 3.596858 -0.258811 26 6 0 5.119910 -0.547993 1.251932 27 6 0 4.023263 -0.240647 -0.870651 28 6 0 6.329638 -0.198292 0.684502 29 6 0 5.228529 0.109772 -1.449156 30 6 0 6.390542 0.133377 -0.673018 31 6 0 7.638634 0.493296 -1.263963 32 1 0 -1.521601 -1.989185 1.023957 33 1 0 -0.327886 1.109792 1.131711 34 1 0 -1.694868 0.379526 1.993342 35 1 0 -0.095318 -2.053756 -1.672940 36 1 0 -1.753107 -2.610053 -1.391957 37 1 0 -0.396283 -3.451830 -0.632656 38 1 0 -1.016349 1.248808 -1.307199 39 1 0 -2.679269 0.054700 -2.541714 40 1 0 -5.972494 -1.239934 0.903184 41 1 0 -5.070490 -0.274798 -3.173318 42 1 0 -3.641619 1.975399 2.345268 43 1 0 3.068412 -1.165631 3.226097 44 1 0 -3.080706 4.355176 -1.014034 45 1 0 5.090460 -0.809687 2.300139 46 1 0 3.118774 -0.260780 -1.459941 47 1 0 7.229064 -0.182788 1.282643 48 1 0 5.277261 0.366180 -2.497540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524680 4.239918 6.278901 0.000000 5 N 4.943237 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847746 7 N 5.856304 4.484852 6.289338 2.842636 1.350046 8 N 7.009577 4.503289 5.883113 4.799256 2.183849 9 N 9.330413 12.811249 15.677446 9.461616 11.191215 10 C 3.789586 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546223 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953795 4.153045 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245424 9.918444 4.311113 5.653475 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786595 3.390838 5.781629 4.212139 1.339416 22 C 1.711089 5.990288 10.101596 5.032798 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617694 11.062504 5.106273 6.648240 25 C 6.974709 4.991029 6.162937 4.057807 2.083522 26 C 4.695920 8.697743 12.363215 6.455189 7.737912 27 C 4.961597 8.044996 10.990558 4.849347 6.798690 28 C 6.066681 9.968527 13.455874 7.379325 8.784128 29 C 6.276375 9.402488 12.201068 6.018529 7.966137 30 C 6.750103 10.289764 13.386489 7.195553 8.890173 31 C 8.173335 11.677437 14.638261 8.422957 10.142685 32 H 2.790243 2.397229 6.054445 3.295108 4.035031 33 H 3.243319 3.870588 7.397826 2.522839 2.072603 34 H 3.182732 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983769 6.920715 2.503433 5.177221 36 H 4.821980 3.978224 5.432549 3.082295 5.112510 37 H 3.909375 4.680379 7.044871 3.826660 5.900493 38 H 5.133781 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897563 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749391 5.414548 42 H 5.646898 2.978780 5.845188 4.862385 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581114 44 H 7.928747 5.984975 6.573572 4.656923 3.121043 45 H 4.426279 8.665318 12.604262 6.936572 7.929331 46 H 4.887389 7.431164 10.068715 3.949978 6.183576 47 H 6.765479 10.820592 14.446829 8.406792 9.665294 48 H 7.096327 9.881658 12.314780 6.193441 8.313553 6 7 8 9 10 6 N 0.000000 7 N 5.195031 0.000000 8 N 7.018101 2.251947 0.000000 9 N 7.587456 10.892888 12.978316 0.000000 10 C 3.201724 2.956233 4.401333 10.330053 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566760 2.419630 3.593833 10.407265 1.543436 13 C 4.633330 3.283987 4.146960 11.748504 1.526391 14 C 2.979859 5.376045 6.881346 10.007334 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501963 4.074037 4.241496 12.865156 2.558287 17 C 5.432585 3.606507 4.522704 12.103241 2.540017 18 C 1.375469 6.055673 7.805578 6.845281 4.386280 19 C 6.824035 4.961758 4.702984 14.149101 3.846347 20 C 6.767488 4.573749 4.959386 13.448202 3.829148 21 C 6.072397 2.197268 1.320271 12.451587 3.520098 22 C 2.308807 6.449266 7.896600 7.754569 4.738723 23 C 7.343765 5.146059 5.023723 14.388281 4.310675 24 C 2.447193 6.821723 8.732738 5.378979 5.498704 25 C 6.500352 1.320424 1.351861 12.040494 4.057647 26 C 3.733091 7.961538 9.779845 4.820118 6.771604 27 C 2.817654 6.710153 8.804757 4.821593 5.576594 28 C 4.863263 8.853756 10.760747 3.501610 7.872560 29 C 4.198954 7.743178 9.879621 3.502704 6.867400 30 C 5.053796 8.759808 10.810627 2.586403 7.918525 31 C 6.446536 9.909946 11.986011 1.159346 9.237315 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002760 2.713712 4.197052 9.435380 2.149534 34 H 3.964433 3.294982 3.911355 11.009317 2.193959 35 H 2.723054 5.313465 7.082254 9.197580 2.807672 36 H 4.011509 5.450433 6.766848 10.951523 2.749294 37 H 3.221722 6.383481 7.831530 10.053591 3.485251 38 H 3.781999 2.024128 4.125282 9.690089 1.926924 39 H 5.189271 3.556991 4.898070 11.383606 2.705870 40 H 7.565889 5.763474 5.182581 15.000256 4.704875 41 H 7.498182 5.183094 5.600944 13.838222 4.699006 42 H 6.375141 3.221530 2.147717 13.011116 3.913945 43 H 3.347980 7.278396 8.620441 7.726032 5.746743 44 H 7.231659 2.096506 2.143625 12.286212 4.891619 45 H 4.093630 8.313301 9.966642 5.620305 7.049278 46 H 2.434546 6.011726 8.165400 5.639197 4.812386 47 H 5.827071 9.776214 11.615185 3.481900 8.842570 48 H 4.825738 7.930078 10.131679 3.483991 7.206176 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847737 4.481990 17 C 3.535402 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389908 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858852 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161343 6.495273 24 C 4.917639 5.528284 6.988325 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635930 8.274187 6.575661 4.716039 27 C 5.187958 5.823449 7.003807 5.292684 4.105375 28 C 7.332084 7.776331 9.373388 7.633560 5.959290 29 C 6.545843 7.093246 8.268664 6.555630 5.487094 30 C 7.507947 7.980738 9.375641 7.629154 6.285987 31 C 8.879505 9.308860 10.672521 8.926962 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155424 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712557 3.898036 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652003 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859630 3.754558 6.230479 5.511267 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334677 6.778890 8.536798 6.902039 4.844269 46 H 4.531229 5.256073 6.165911 4.509317 3.695565 47 H 8.270657 8.661521 10.351788 8.615392 6.853900 48 H 7.004953 7.550351 8.521487 6.865154 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406297 4.185164 6.825064 4.135126 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711506 1.466544 9.225503 9.080084 25 C 4.523833 4.143241 7.337631 5.119456 4.774761 26 C 9.087279 9.062017 2.503305 10.448241 10.429216 27 C 8.077993 7.488751 2.473293 9.367056 8.854541 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392906 8.650056 3.749522 10.663374 10.002924 30 C 10.419172 9.869260 4.258906 11.731111 11.237909 31 C 11.761248 11.082814 5.685943 13.057184 12.439408 32 H 2.761579 3.824062 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617675 5.440106 5.704797 34 H 2.947995 4.202086 4.637303 4.235028 5.204268 35 H 4.566875 3.786214 4.039143 5.583881 4.947043 36 H 3.394649 2.931278 5.316831 4.169759 3.784818 37 H 4.568013 4.564956 4.303039 5.521092 5.514578 38 H 3.952274 2.851351 4.887857 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345654 4.694972 7.053578 4.010634 5.209784 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657554 8.076709 5.859171 5.171170 45 H 9.207919 9.452218 2.733507 10.575137 10.796883 46 H 7.318941 6.535617 2.657481 8.560213 7.886836 47 H 11.204512 11.073744 4.641905 12.566114 12.451270 48 H 9.732046 8.733681 4.614226 10.944503 10.048955 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878590 2.532867 9.734276 0.000000 25 C 2.085930 7.652773 5.207255 8.105115 0.000000 26 C 8.906065 3.021465 11.032091 1.398743 9.206080 27 C 8.104398 3.763968 9.682229 1.398494 7.991929 28 C 9.983151 4.400942 12.126405 2.417226 10.079480 29 C 9.272633 4.943521 10.907286 2.417659 8.979620 30 C 10.153730 5.204282 12.074612 2.792577 9.980255 31 C 11.406208 6.607972 13.338702 4.219634 11.089626 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776884 6.089427 4.642027 3.879259 34 H 2.643291 4.396711 5.189316 5.919749 4.126104 35 H 6.313293 4.840970 5.711877 4.818376 6.491326 36 H 5.974599 5.788528 4.304077 6.340352 6.423945 37 H 6.864766 4.694052 5.912770 5.331806 7.509857 38 H 3.744704 5.587409 5.047728 5.585467 3.223569 39 H 4.672184 7.181952 3.363874 7.314767 4.223448 40 H 4.584981 8.497380 2.156068 9.953547 5.815334 41 H 5.640009 9.352902 2.136454 9.738873 5.285544 42 H 1.077141 6.814441 4.892902 8.220893 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501057 5.733565 8.715830 1.076988 45 H 9.008627 2.724176 11.278827 2.156086 9.527885 46 H 7.515266 4.023432 8.777877 2.138731 7.299260 47 H 10.822133 5.060443 13.114497 3.397066 10.976562 48 H 9.635678 5.881501 11.055428 3.397676 9.127243 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695716 4.976509 6.799537 6.207629 7.024793 34 H 6.917455 6.425270 8.151051 7.736729 8.517272 35 H 6.166101 4.570968 7.090863 5.751024 6.917353 36 H 7.647261 6.265165 8.686716 7.492927 8.623358 37 H 6.512474 5.468155 7.586727 6.707472 7.675697 38 H 6.887039 5.273209 7.747548 6.349492 7.517207 39 H 8.693801 6.914016 9.572507 7.983106 9.260653 40 H 11.119434 10.200991 12.348088 11.524674 12.538543 41 H 11.113133 9.380820 12.035429 10.449422 11.737690 42 H 9.182988 8.602523 10.339683 9.826379 10.637074 43 H 2.913322 4.307050 4.246298 5.305727 5.284607 44 H 9.819662 8.462182 10.591207 9.341101 10.375183 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341749 3.322684 0.000000 34 H 9.886215 2.565253 1.773227 0.000000 35 H 8.152837 3.051509 4.234170 4.681991 0.000000 36 H 9.892015 2.505137 4.715655 4.516772 1.771068 37 H 8.973431 2.479928 4.891429 4.823016 1.768440 38 H 8.688003 4.021712 2.538029 3.479886 3.448042 39 H 10.405967 4.269856 4.487346 4.652020 3.446325 40 H 13.891127 4.515131 6.118418 4.702040 6.468378 41 H 12.874682 5.757678 6.553065 6.206234 5.492555 42 H 11.935966 4.685965 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593348 5.157134 5.899027 44 H 11.396528 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865842 6.895581 6.650215 46 H 4.586521 5.539875 4.524886 5.958716 3.686532 47 H 2.666466 8.938911 7.668184 8.969830 8.116808 48 H 2.667199 8.010819 6.718787 8.293297 5.949846 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046411 4.599161 2.390654 0.000000 40 H 4.994809 6.192368 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338333 4.225039 43 H 6.830800 5.667521 6.562436 8.233632 9.334850 44 H 7.100687 8.264437 3.741262 4.581381 6.583571 45 H 7.981686 6.759183 7.385351 9.195618 11.159102 46 H 5.409152 4.819006 4.404705 5.906527 9.444270 47 H 9.681141 8.514747 8.760342 10.623426 13.249252 48 H 7.714036 7.088307 6.465715 7.962747 11.861766 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460995 0.000000 44 H 5.482554 4.154861 9.288147 0.000000 45 H 11.553776 9.165585 2.252282 10.218978 0.000000 46 H 8.366594 8.073600 4.772866 7.742056 4.281010 47 H 13.082167 11.133674 4.696170 11.496052 2.449882 48 H 10.389585 10.275640 6.323407 9.379152 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2947577955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2549337418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2267 2029. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000621 -0.000003395 -0.000002033 2 9 0.000000375 -0.000003672 -0.000001031 3 9 0.000000289 -0.000000287 -0.000000883 4 8 -0.000000172 0.000001390 0.000000613 5 7 -0.000000730 -0.000001929 0.000003100 6 7 0.000000378 0.000000219 -0.000001392 7 7 -0.000000918 -0.000000216 0.000003933 8 7 -0.000001133 -0.000002557 0.000005178 9 7 -0.000000387 0.000005425 0.000000885 10 6 0.000000102 -0.000000309 -0.000000131 11 6 0.000000491 -0.000000705 -0.000001994 12 6 -0.000000263 -0.000001986 0.000001329 13 6 0.000000097 -0.000000343 -0.000000219 14 6 0.000000783 0.000001036 -0.000003312 15 6 0.000000506 -0.000001082 -0.000001817 16 6 0.000000171 -0.000002014 -0.000000709 17 6 -0.000000085 0.000001340 -0.000000123 18 6 0.000000290 -0.000000589 -0.000001309 19 6 0.000000342 -0.000002016 -0.000000979 20 6 0.000000007 0.000001381 -0.000000218 21 6 -0.000000931 -0.000003025 0.000003703 22 6 0.000000475 -0.000002522 -0.000001646 23 6 0.000000123 -0.000000312 -0.000000733 24 6 0.000000193 0.000000687 -0.000000823 25 6 -0.000001358 -0.000000620 0.000005362 26 6 0.000000167 0.000000012 -0.000000828 27 6 0.000000032 0.000002606 -0.000000373 28 6 0.000000071 0.000001220 -0.000000351 29 6 -0.000000192 0.000003822 0.000000057 30 6 -0.000000154 0.000003142 0.000000041 31 6 -0.000000195 0.000004445 0.000000482 32 1 0.000000677 -0.000001966 -0.000002574 33 1 -0.000000348 -0.000001698 0.000001720 34 1 -0.000000093 -0.000003397 0.000000759 35 1 0.000000610 0.000002314 -0.000002734 36 1 0.000000806 0.000001346 -0.000003439 37 1 0.000001131 0.000000752 -0.000004676 38 1 -0.000000541 0.000001485 0.000001949 39 1 -0.000000147 0.000002645 0.000000333 40 1 0.000000432 -0.000003336 -0.000001350 41 1 -0.000000066 0.000002696 -0.000000025 42 1 -0.000000586 -0.000004547 0.000003035 43 1 0.000000500 -0.000003470 -0.000001620 44 1 -0.000001569 0.000000338 0.000006382 45 1 0.000000347 -0.000001451 -0.000001211 46 1 0.000000009 0.000003115 -0.000000350 47 1 0.000000099 0.000000713 -0.000000409 48 1 -0.000000257 0.000005314 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001937 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 0.000000025 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= 1.82D-11 DEPred=-2.69D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.02769529D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 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0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000024 0.000004 NO Predicted change in Energy=-5.741945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575589 2.602845 2 9 0 -3.555521 -0.939205 1.736262 3 9 0 -6.925956 -0.954094 -1.501481 4 8 0 -0.782205 0.310142 -1.217509 5 7 0 -2.177670 1.986195 0.806238 6 7 0 1.561675 -1.046286 0.238708 7 7 0 -1.968586 2.726227 -0.303383 8 7 0 -3.789738 3.459419 0.799839 9 7 0 8.652817 0.785373 -1.743774 10 6 0 -1.501967 -0.187017 -0.117408 11 6 0 -0.865043 -1.549571 0.272168 12 6 0 -1.371999 0.812382 1.051568 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773321 -2.476909 -0.936301 15 6 0 0.490032 -1.368818 0.889340 16 6 0 -3.929120 -0.765151 0.447854 17 6 0 -3.408111 -0.224607 -1.795767 18 6 0 2.653997 -0.937599 1.067523 19 6 0 -5.261121 -0.958819 0.142349 20 6 0 -4.735914 -0.409045 -2.155707 21 6 0 -3.272572 2.426762 1.439582 22 6 0 2.394061 -1.187717 2.387596 23 6 0 -5.639508 -0.773209 -1.175262 24 6 0 3.949912 -0.572971 0.485800 25 6 0 -2.960316 3.596860 -0.258790 26 6 0 5.119906 -0.547957 1.251939 27 6 0 4.023277 -0.240689 -0.870664 28 6 0 6.329637 -0.198264 0.684510 29 6 0 5.228545 0.109721 -1.449169 30 6 0 6.390551 0.133360 -0.673021 31 6 0 7.638646 0.493271 -1.263966 32 1 0 -1.521598 -1.989184 1.023948 33 1 0 -0.327893 1.109797 1.131720 34 1 0 -1.694873 0.379520 1.993345 35 1 0 -0.095310 -2.053740 -1.672947 36 1 0 -1.753100 -2.610038 -1.391971 37 1 0 -0.396278 -3.451819 -0.632671 38 1 0 -1.016355 1.248821 -1.307192 39 1 0 -2.679271 0.054719 -2.541712 40 1 0 -5.972492 -1.239952 0.903175 41 1 0 -5.070491 -0.274784 -3.173319 42 1 0 -3.641626 1.975387 2.345283 43 1 0 3.068411 -1.165620 3.226094 44 1 0 -3.080727 4.355180 -1.014009 45 1 0 5.090449 -0.809615 2.300155 46 1 0 3.118794 -0.260848 -1.459962 47 1 0 7.229057 -0.182733 1.282659 48 1 0 5.277286 0.366096 -2.497561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524674 4.239919 6.278902 0.000000 5 N 4.943227 3.364726 6.042937 2.975236 0.000000 6 N 2.557741 5.332901 8.664678 3.074775 4.847756 7 N 5.856295 4.484853 6.289334 2.842638 1.350046 8 N 7.009566 4.503292 5.883115 4.799260 2.183849 9 N 9.330413 12.811258 15.677456 9.461630 11.191246 10 C 3.789582 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123266 6.343114 2.384225 3.809181 12 C 3.546213 2.881776 6.362777 2.397668 1.444690 13 C 4.969320 2.361899 4.123732 2.411029 2.823629 14 C 3.953800 4.153042 6.363435 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979313 4.287149 16 C 5.207229 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245425 9.918445 4.311115 5.653481 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126653 4.588563 21 C 5.786583 3.390843 5.781631 4.212142 1.339416 22 C 1.711089 5.990286 10.101595 5.032795 5.785770 23 C 7.458875 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617697 11.062507 5.106279 6.648253 25 C 6.974699 4.991031 6.162935 4.057810 2.083522 26 C 4.695919 8.697740 12.363215 6.455186 7.737906 27 C 4.961599 8.045009 10.990568 4.849369 6.798732 28 C 6.066681 9.968527 13.455876 7.379326 8.784131 29 C 6.276377 9.402501 12.201080 6.018551 7.966181 30 C 6.750103 10.289771 13.386496 7.195565 8.890198 31 C 8.173335 11.677445 14.638269 8.422970 10.142713 32 H 2.790245 2.397225 6.054444 3.295108 4.035030 33 H 3.243308 3.870589 7.397826 2.522840 2.072603 34 H 3.182723 2.295025 6.430907 3.338766 2.055168 35 H 4.383061 4.983768 6.920719 2.503435 5.177224 36 H 4.821984 3.978221 5.432549 3.082292 5.112508 37 H 3.909383 4.680373 7.044868 3.826660 5.900493 38 H 5.133774 4.527409 6.309831 0.971590 2.521698 39 H 6.389512 4.478477 4.487106 2.327577 3.897561 40 H 6.933891 2.574146 2.602534 5.817144 4.981776 41 H 8.296691 5.180788 2.588292 4.749392 5.414546 42 H 5.646886 2.978786 5.845193 4.862387 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581110 44 H 7.928737 5.984976 6.573569 4.656925 3.121042 45 H 4.426278 8.665308 12.604258 6.936561 7.929306 46 H 4.887392 7.431184 10.068730 3.950013 6.183639 47 H 6.765478 10.820588 14.446828 8.406788 9.665285 48 H 7.096328 9.881677 12.314795 6.193472 8.313613 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018111 2.251947 0.000000 9 N 7.587457 10.892926 12.978354 0.000000 10 C 3.201728 2.956232 4.401334 10.330065 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566768 2.419630 3.593833 10.407286 1.543436 13 C 4.633333 3.283985 4.146961 11.748516 1.526391 14 C 2.979855 5.376045 6.881347 10.007326 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074036 4.241499 12.865167 2.558288 17 C 5.432588 3.606503 4.522705 12.103253 2.540017 18 C 1.375469 6.055681 7.805584 6.845281 4.386282 19 C 6.824037 4.961756 4.702987 14.149110 3.846348 20 C 6.767491 4.573745 4.959387 13.448214 3.829148 21 C 6.072406 2.197268 1.320270 12.451619 3.520100 22 C 2.308807 6.449264 7.896596 7.754568 4.738721 23 C 7.343767 5.146056 5.023724 14.388291 4.310675 24 C 2.447194 6.821739 8.732753 5.378979 5.498709 25 C 6.500363 1.320424 1.351861 12.040535 4.057647 26 C 3.733092 7.961534 9.779838 4.820117 6.771602 27 C 2.817655 6.710202 8.804805 4.821594 5.576611 28 C 4.863264 8.853761 10.760748 3.501610 7.872561 29 C 4.198954 7.743230 9.879673 3.502704 6.867418 30 C 5.053796 8.759838 10.810656 2.586403 7.918534 31 C 6.446537 9.909980 11.986046 1.159346 9.237326 32 H 3.318469 4.919015 5.906096 10.903081 2.133281 33 H 3.002771 2.713713 4.197051 9.435406 2.149534 34 H 3.964440 3.294982 3.911355 11.009336 2.193959 35 H 2.723047 5.313468 7.082259 9.197571 2.807674 36 H 4.011505 5.450429 6.766848 10.951516 2.749292 37 H 3.221718 6.383481 7.831531 10.053580 3.485251 38 H 3.782006 2.024130 4.125285 9.690113 1.926924 39 H 5.189275 3.556986 4.898069 11.383619 2.705870 40 H 7.565890 5.763473 5.182584 15.000265 4.704876 41 H 7.498184 5.183089 5.600944 13.838234 4.699006 42 H 6.375148 3.221530 2.147717 13.011143 3.913947 43 H 3.347980 7.278394 8.620436 7.726031 5.746741 44 H 7.231669 2.096506 2.143625 12.286258 4.891619 45 H 4.093632 8.313276 9.966611 5.620304 7.049268 46 H 2.434545 6.011798 8.165470 5.639197 4.812414 47 H 5.827073 9.776206 11.615173 3.481899 8.842567 48 H 4.825738 7.930150 10.131753 3.483992 7.206200 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847735 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869756 18 C 3.659336 4.389913 5.858011 4.258086 2.213695 19 C 4.437492 4.369107 2.443040 4.858850 5.813935 20 C 4.709461 4.805666 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468622 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161343 6.495274 24 C 4.917640 5.528294 6.988330 5.287370 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146771 6.635926 8.274186 6.575666 4.716040 27 C 5.187958 5.823482 7.003822 5.292669 4.105376 28 C 7.332085 7.776332 9.373390 7.633562 5.959291 29 C 6.545844 7.093279 8.268680 6.555615 5.487095 30 C 7.507948 7.980756 9.375650 7.629148 6.285988 31 C 8.879507 9.308880 10.672531 8.926955 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164081 2.621313 34 H 2.715227 1.085615 2.893405 4.194194 3.008209 35 H 2.151777 4.155426 3.522558 1.086930 2.716073 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996381 1.088487 2.727811 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882935 40 H 5.155586 5.039705 3.415712 5.652000 6.463823 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754562 6.230481 5.511267 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778870 8.536790 6.902052 4.844270 46 H 4.531229 5.256123 6.165933 4.509291 3.695566 47 H 8.270659 8.661514 10.351786 8.615398 6.853901 48 H 7.004954 7.550395 8.521509 6.865133 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185166 6.825069 4.135129 4.807211 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711511 1.466544 9.225506 9.080089 25 C 4.523833 4.143239 7.337638 5.119456 4.774759 26 C 9.087277 9.062016 2.503306 10.448240 10.429216 27 C 8.078006 7.488765 2.473293 9.367067 8.854553 28 C 10.277133 10.048691 3.768772 11.628329 11.426184 29 C 9.392919 8.650071 3.749522 10.663386 10.002938 30 C 10.419180 9.869269 4.258906 11.731118 11.237918 31 C 11.761257 11.082824 5.685944 13.057192 12.439418 32 H 2.761577 3.824063 4.306196 3.977801 4.789455 33 H 4.117273 4.454049 3.617682 5.440106 5.704797 34 H 2.947995 4.202085 4.637307 4.235027 5.204267 35 H 4.566876 3.786219 4.039138 5.583883 4.947048 36 H 3.394647 2.931278 5.316829 4.169757 3.784817 37 H 4.568008 4.564957 4.303038 5.521087 5.514577 38 H 3.952274 2.851349 4.887861 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694975 7.053582 4.010641 5.209788 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657551 8.076716 5.859170 5.171167 45 H 9.207911 9.452213 2.733507 10.575130 10.796878 46 H 7.318960 6.535638 2.657482 8.560229 7.886854 47 H 11.204510 11.073744 4.641905 12.566111 12.451270 48 H 9.732065 8.733702 4.614226 10.944520 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762311 8.797954 0.000000 24 C 7.878602 2.532867 9.734279 0.000000 25 C 2.085930 7.652770 5.207254 8.105131 0.000000 26 C 8.906057 3.021463 11.032091 1.398743 9.206074 27 C 8.104440 3.763969 9.682240 1.398495 7.991980 28 C 9.983152 4.400940 12.126407 2.417226 10.079484 29 C 9.272678 4.943522 10.907299 2.417659 8.979676 30 C 10.153755 5.204282 12.074619 2.792577 9.980287 31 C 11.406237 6.607972 13.338711 4.219634 11.089663 32 H 4.768568 4.223064 4.824137 5.677384 5.909249 33 H 3.240418 3.776881 6.089427 4.642041 3.879259 34 H 2.643291 4.396709 5.189315 5.919758 4.126104 35 H 6.313297 4.840968 5.711880 4.818370 6.491331 36 H 5.974600 5.788529 4.304076 6.340348 6.423944 37 H 6.864767 4.694056 5.912768 5.331802 7.509857 38 H 3.744707 5.587407 5.047727 5.585477 3.223572 39 H 4.672184 7.181952 3.363874 7.314773 4.223444 40 H 4.584985 8.497379 2.156068 9.953550 5.815335 41 H 5.640011 9.352901 2.136455 9.738877 5.285541 42 H 1.077141 6.814435 4.892908 8.220903 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501055 5.733562 8.715847 1.076988 45 H 9.008598 2.724172 11.278822 2.156087 9.527856 46 H 7.515329 4.023435 8.777893 2.138731 7.299335 47 H 10.822121 5.060441 13.114496 3.397067 10.976553 48 H 9.635741 5.881503 11.055445 3.397677 9.127322 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695711 4.976549 6.799539 6.207669 7.024814 34 H 6.917450 6.425298 8.151052 7.736757 8.517288 35 H 6.166103 4.570949 7.090863 5.751007 6.917345 36 H 7.647265 6.265151 8.686718 7.492912 8.623351 37 H 6.512485 5.468132 7.586733 6.707449 7.675688 38 H 6.887036 5.273243 7.747550 6.349527 7.517226 39 H 8.693801 6.914031 9.572510 7.983122 9.260663 40 H 11.119433 10.201002 12.348089 11.524685 12.538549 41 H 11.113133 9.380832 12.035431 10.449434 11.737698 42 H 9.182979 8.602560 10.339681 9.826418 10.637095 43 H 2.913319 4.307052 4.246295 5.305729 5.284606 44 H 9.819657 8.462236 10.591212 9.341161 10.375218 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341772 3.322684 0.000000 34 H 9.886233 2.565251 1.773227 0.000000 35 H 8.152829 3.051509 4.234172 4.681992 0.000000 36 H 9.892007 2.505139 4.715655 4.516770 1.771068 37 H 8.973420 2.479926 4.891431 4.823015 1.768440 38 H 8.688025 4.021712 2.538031 3.479887 3.448044 39 H 10.405978 4.269858 4.487346 4.652019 3.446332 40 H 13.891135 4.515129 6.118418 4.702040 6.468378 41 H 12.874692 5.757678 6.553065 6.206232 5.492561 42 H 11.935990 4.685965 3.633566 2.541750 6.704952 43 H 6.618127 5.157121 4.593344 5.157132 5.899025 44 H 11.396569 6.843619 4.766001 5.174035 7.100787 45 H 4.570971 6.836612 5.865818 6.895562 6.650224 46 H 4.586521 5.539873 4.524946 5.958757 3.686501 47 H 2.666466 8.938913 7.668176 8.969824 8.116812 48 H 2.667200 8.010817 6.718839 8.293335 5.949822 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789102 0.000000 39 H 3.046412 4.599164 2.390650 0.000000 40 H 4.994807 6.192362 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715911 2.495081 4.285202 42 H 6.209647 6.989639 4.556371 5.338334 4.225046 43 H 6.830801 5.667526 6.562433 8.233631 9.334849 44 H 7.100684 8.264438 3.741264 4.581377 6.583571 45 H 7.981697 6.759207 7.385335 9.195614 11.159095 46 H 5.409128 4.818966 4.404758 5.906549 9.444286 47 H 9.681147 8.514760 8.760337 10.623426 13.249250 48 H 7.714015 7.088273 6.465763 7.962770 11.861783 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391718 7.460988 0.000000 44 H 5.482549 4.154861 9.288144 0.000000 45 H 11.553773 9.165555 2.252274 10.218949 0.000000 46 H 8.366610 8.073655 4.772869 7.742135 4.281011 47 H 13.082167 11.133660 4.696166 11.496042 2.449882 48 H 10.389603 10.275696 6.323409 9.379237 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941791696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543551213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3111 589. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000593 -0.000003432 -0.000002229 2 9 0.000000357 -0.000003667 -0.000000959 3 9 0.000000092 -0.000000312 -0.000000966 4 8 -0.000000231 0.000001584 0.000000546 5 7 -0.000000626 -0.000001910 0.000002935 6 7 0.000000350 0.000000142 -0.000001322 7 7 -0.000001085 -0.000000213 0.000004185 8 7 -0.000001196 -0.000002216 0.000005037 9 7 -0.000000475 0.000005461 0.000000900 10 6 -0.000000156 -0.000000540 0.000000145 11 6 0.000000562 -0.000000666 -0.000002013 12 6 -0.000000245 -0.000002009 0.000001351 13 6 0.000000135 -0.000000325 -0.000000477 14 6 0.000000765 0.000001087 -0.000003219 15 6 0.000000445 -0.000001048 -0.000001751 16 6 0.000000394 -0.000001920 -0.000000824 17 6 0.000000045 0.000001341 0.000000109 18 6 0.000000417 -0.000000534 -0.000001269 19 6 0.000000079 -0.000002053 -0.000001080 20 6 -0.000000006 0.000001373 -0.000000235 21 6 -0.000000651 -0.000003311 0.000003600 22 6 0.000000476 -0.000002519 -0.000001620 23 6 0.000000426 -0.000000273 -0.000000567 24 6 0.000000136 0.000000661 -0.000000867 25 6 -0.000001304 -0.000000764 0.000005281 26 6 0.000000230 0.000000023 -0.000000938 27 6 -0.000000051 0.000002592 -0.000000227 28 6 -0.000000011 0.000001221 -0.000000446 29 6 -0.000000069 0.000003855 0.000000108 30 6 -0.000000137 0.000003164 0.000000127 31 6 -0.000000070 0.000004378 0.000000457 32 1 0.000000735 -0.000001975 -0.000002579 33 1 -0.000000381 -0.000001713 0.000001670 34 1 -0.000000090 -0.000003361 0.000000773 35 1 0.000000587 0.000002317 -0.000002738 36 1 0.000000788 0.000001327 -0.000003464 37 1 0.000001143 0.000000740 -0.000004694 38 1 -0.000000474 0.000001495 0.000001913 39 1 -0.000000180 0.000002615 0.000000325 40 1 0.000000463 -0.000003336 -0.000001323 41 1 -0.000000086 0.000002694 -0.000000011 42 1 -0.000000701 -0.000004564 0.000003158 43 1 0.000000501 -0.000003453 -0.000001627 44 1 -0.000001615 0.000000367 0.000006403 45 1 0.000000339 -0.000001488 -0.000001182 46 1 -0.000000032 0.000003130 -0.000000375 47 1 0.000000078 0.000000694 -0.000000434 48 1 -0.000000265 0.000005344 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000044 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 DE= -2.27D-11 DEPred=-5.74D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.32045534D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002932 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.131861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575609 2.602849 2 9 0 -3.555522 -0.939187 1.736268 3 9 0 -6.925958 -0.954084 -1.501475 4 8 0 -0.782202 0.310124 -1.217512 5 7 0 -2.177655 1.986195 0.806224 6 7 0 1.561672 -1.046293 0.238714 7 7 0 -1.968563 2.726221 -0.303401 8 7 0 -3.789718 3.459426 0.799809 9 7 0 8.652797 0.785420 -1.743773 10 6 0 -1.501965 -0.187027 -0.117408 11 6 0 -0.865046 -1.549580 0.272176 12 6 0 -1.371991 0.812379 1.051562 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773330 -2.476926 -0.936287 15 6 0 0.490029 -1.368829 0.889346 16 6 0 -3.929121 -0.765142 0.447859 17 6 0 -3.408108 -0.224620 -1.795766 18 6 0 2.653994 -0.937608 1.067528 19 6 0 -5.261123 -0.958805 0.142357 20 6 0 -4.735913 -0.409053 -2.155705 21 6 0 -3.272558 2.426769 1.439560 22 6 0 2.394062 -1.187734 2.387600 23 6 0 -5.639508 -0.773204 -1.175256 24 6 0 3.949907 -0.572972 0.485804 25 6 0 -2.960290 3.596858 -0.258817 26 6 0 5.119910 -0.547999 1.251931 27 6 0 4.023259 -0.240639 -0.870648 28 6 0 6.329637 -0.198294 0.684501 29 6 0 5.228524 0.109783 -1.449153 30 6 0 6.390539 0.133383 -0.673017 31 6 0 7.638630 0.493306 -1.263963 32 1 0 -1.521602 -1.989187 1.023960 33 1 0 -0.327883 1.109789 1.131710 34 1 0 -1.694867 0.379527 1.993342 35 1 0 -0.095324 -2.053760 -1.672939 36 1 0 -1.753111 -2.610059 -1.391951 37 1 0 -0.396283 -3.451834 -0.632653 38 1 0 -1.016345 1.248804 -1.307199 39 1 0 -2.679268 0.054695 -2.541714 40 1 0 -5.972495 -1.239928 0.903186 41 1 0 -5.070490 -0.274799 -3.173317 42 1 0 -3.641619 1.975401 2.345261 43 1 0 3.068413 -1.165636 3.226097 44 1 0 -3.080696 4.355175 -1.014040 45 1 0 5.090462 -0.809699 2.300136 46 1 0 3.118769 -0.260768 -1.459937 47 1 0 7.229064 -0.182795 1.282640 48 1 0 5.277254 0.366198 -2.497536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524681 4.239918 6.278901 0.000000 5 N 4.943240 3.364723 6.042938 2.975233 0.000000 6 N 2.557740 5.332899 8.664676 3.074769 4.847743 7 N 5.856307 4.484853 6.289340 2.842635 1.350046 8 N 7.009581 4.503288 5.883110 4.799254 2.183849 9 N 9.330414 12.811246 15.677442 9.461610 11.191203 10 C 3.789587 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123268 6.343115 2.384226 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153045 6.363436 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979313 4.287147 16 C 5.207235 1.352726 3.580033 3.719241 3.281145 17 C 6.196129 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311112 5.653472 19 C 6.516566 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126651 4.588564 21 C 5.786599 3.390836 5.781625 4.212137 1.339416 22 C 1.711089 5.990288 10.101597 5.032798 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617692 11.062502 5.106270 6.648234 25 C 6.974712 4.991029 6.162937 4.057805 2.083522 26 C 4.695920 8.697743 12.363215 6.455187 7.737909 27 C 4.961597 8.044993 10.990555 4.849341 6.798678 28 C 6.066682 9.968526 13.455873 7.379322 8.784124 29 C 6.276375 9.402484 12.201065 6.018523 7.966124 30 C 6.750103 10.289762 13.386486 7.195549 8.890164 31 C 8.173335 11.677434 14.638257 8.422952 10.142674 32 H 2.790242 2.397230 6.054446 3.295109 4.035031 33 H 3.243322 3.870588 7.397826 2.522838 2.072603 34 H 3.182736 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920711 2.503431 5.177219 36 H 4.821978 3.978223 5.432549 3.082299 5.112511 37 H 3.909371 4.680382 7.044874 3.826659 5.900493 38 H 5.133781 4.527408 6.309833 0.971590 2.521694 39 H 6.389514 4.478477 4.487105 2.327577 3.897563 40 H 6.933895 2.574146 2.602535 5.817143 4.981775 41 H 8.296693 5.180788 2.588291 4.749391 5.414548 42 H 5.646904 2.978776 5.845182 4.862383 2.124133 43 H 2.443596 6.793186 11.058125 6.062241 6.581113 44 H 7.928749 5.984975 6.573574 4.656921 3.121043 45 H 4.426280 8.665319 12.604263 6.936572 7.929333 46 H 4.887389 7.431160 10.068711 3.949969 6.183561 47 H 6.765479 10.820592 14.446828 8.406790 9.665291 48 H 7.096326 9.881653 12.314775 6.193433 8.313537 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587456 10.892872 12.978301 0.000000 10 C 3.201723 2.956234 4.401331 10.330048 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566757 2.419630 3.593833 10.407257 1.543436 13 C 4.633329 3.283989 4.146958 11.748500 1.526391 14 C 2.979861 5.376045 6.881344 10.007338 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525519 16 C 5.501962 4.074039 4.241494 12.865153 2.558287 17 C 5.432584 3.606509 4.522702 12.103236 2.540016 18 C 1.375468 6.055669 7.805575 6.845281 4.386279 19 C 6.824035 4.961760 4.702982 14.149098 3.846347 20 C 6.767487 4.573751 4.959383 13.448197 3.829148 21 C 6.072394 2.197268 1.320271 12.451576 3.520097 22 C 2.308807 6.449265 7.896600 7.754569 4.738723 23 C 7.343765 5.146061 5.023720 14.388277 4.310674 24 C 2.447193 6.821715 8.732732 5.378979 5.498701 25 C 6.500348 1.320424 1.351861 12.040476 4.057646 26 C 3.733090 7.961533 9.779843 4.820118 6.771603 27 C 2.817654 6.710138 8.804744 4.821594 5.576589 28 C 4.863262 8.853748 10.760741 3.501611 7.872558 29 C 4.198954 7.743162 9.879606 3.502704 6.867395 30 C 5.053795 8.759795 10.810615 2.586403 7.918521 31 C 6.446536 9.909932 11.985998 1.159346 9.237311 32 H 3.318469 4.919017 5.906096 10.903081 2.133281 33 H 3.002756 2.713711 4.197053 9.435371 2.149533 34 H 3.964432 3.294983 3.911355 11.009311 2.193960 35 H 2.723058 5.313462 7.082249 9.197586 2.807670 36 H 4.011511 5.450436 6.766848 10.951529 2.749295 37 H 3.221723 6.383481 7.831530 10.053594 3.485251 38 H 3.781995 2.024127 4.125279 9.690079 1.926925 39 H 5.189270 3.556993 4.898068 11.383600 2.705870 40 H 7.565889 5.763476 5.182579 15.000253 4.704875 41 H 7.498181 5.183096 5.600941 13.838217 4.699006 42 H 6.375139 3.221530 2.147717 13.011107 3.913943 43 H 3.347980 7.278395 8.620442 7.726033 5.746743 44 H 7.231654 2.096506 2.143625 12.286192 4.891619 45 H 4.093629 8.313301 9.966644 5.620305 7.049279 46 H 2.434546 6.011707 8.165383 5.639197 4.812380 47 H 5.827070 9.776208 11.615182 3.481901 8.842568 48 H 4.825738 7.930057 10.131659 3.483991 7.206169 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847737 4.481990 17 C 3.535402 3.650810 1.392152 3.571224 4.869755 18 C 3.659336 4.389905 5.858009 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858852 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528279 6.988323 5.287377 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146770 6.635929 8.274186 6.575662 4.716039 27 C 5.187958 5.823440 7.003803 5.292689 4.105375 28 C 7.332084 7.776327 9.373387 7.633561 5.959289 29 C 6.545843 7.093237 8.268659 6.555635 5.487094 30 C 7.507947 7.980732 9.375637 7.629157 6.285987 31 C 8.879506 9.308853 10.672517 8.926966 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715229 1.085616 2.893406 4.194196 3.008210 35 H 2.151777 4.155423 3.522552 1.086930 2.716077 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425016 2.681651 3.752026 3.734431 39 H 3.712557 3.898037 2.124242 3.552337 4.882933 40 H 5.155588 5.039704 3.415712 5.652003 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754555 6.230477 5.511268 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009791 45 H 6.334676 6.778892 8.536798 6.902039 4.844268 46 H 4.531229 5.256062 6.165905 4.509324 3.695565 47 H 8.270657 8.661519 10.351787 8.615393 6.853900 48 H 7.004953 7.550340 8.521481 6.865160 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742099 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185161 6.825062 4.135123 4.807206 22 C 6.627504 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711504 1.466544 9.225502 9.080082 25 C 4.523833 4.143241 7.337627 5.119456 4.774761 26 C 9.087279 9.062015 2.503305 10.448241 10.429215 27 C 8.077989 7.488746 2.473293 9.367053 8.854537 28 C 10.277131 10.048686 3.768772 11.628328 11.426180 29 C 9.392902 8.650051 3.749521 10.663370 10.002920 30 C 10.419169 9.869256 4.258906 11.731109 11.237906 31 C 11.761245 11.082809 5.685944 13.057181 12.439404 32 H 2.761580 3.824063 4.306196 3.977804 4.789455 33 H 4.117272 4.454049 3.617672 5.440106 5.704796 34 H 2.947996 4.202087 4.637302 4.235028 5.204269 35 H 4.566872 3.786209 4.039147 5.583878 4.947038 36 H 3.394649 2.931280 5.316833 4.169758 3.784819 37 H 4.568015 4.564957 4.303039 5.521095 5.514579 38 H 3.952274 2.851352 4.887854 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694968 7.053578 4.010629 5.209779 43 H 7.539528 8.249239 2.209788 8.884446 9.510190 44 H 5.392089 4.657555 8.076704 5.859172 5.171172 45 H 9.207920 9.452218 2.733507 10.575138 10.796883 46 H 7.318936 6.535611 2.657481 8.560209 7.886831 47 H 11.204512 11.073743 4.641905 12.566113 12.451268 48 H 9.732041 8.733675 4.614226 10.944499 10.048949 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878585 2.532867 9.734274 0.000000 25 C 2.085930 7.652772 5.207255 8.105107 0.000000 26 C 8.906064 3.021465 11.032091 1.398743 9.206075 27 C 8.104387 3.763968 9.682225 1.398494 7.991913 28 C 9.983147 4.400942 12.126403 2.417226 10.079473 29 C 9.272620 4.943521 10.907282 2.417659 8.979603 30 C 10.153721 5.204283 12.074609 2.792577 9.980242 31 C 11.406198 6.607973 13.338698 4.219634 11.089611 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776884 6.089426 4.642021 3.879258 34 H 2.643291 4.396712 5.189316 5.919746 4.126105 35 H 6.313289 4.840973 5.711873 4.818382 6.491322 36 H 5.974598 5.788528 4.304077 6.340355 6.423947 37 H 6.864766 4.694050 5.912773 5.331807 7.509856 38 H 3.744701 5.587408 5.047728 5.585462 3.223567 39 H 4.672181 7.181952 3.363874 7.314765 4.223447 40 H 4.584978 8.497380 2.156069 9.953546 5.815335 41 H 5.640006 9.352902 2.136454 9.738871 5.285544 42 H 1.077141 6.814444 4.892896 8.220890 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733566 8.715821 1.076988 45 H 9.008631 2.724176 11.278827 2.156086 9.527885 46 H 7.515251 4.023432 8.777872 2.138731 7.299241 47 H 10.822131 5.060443 13.114495 3.397066 10.976557 48 H 9.635662 5.881501 11.055422 3.397677 9.127221 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976498 6.799533 6.207618 7.024785 34 H 6.917454 6.425263 8.151049 7.736722 8.517267 35 H 6.166105 4.570975 7.090868 5.751031 6.917359 36 H 7.647262 6.265171 8.686719 7.492933 8.623362 37 H 6.512473 5.468160 7.586727 6.707477 7.675700 38 H 6.887036 5.273199 7.747542 6.349481 7.517199 39 H 8.693799 6.914011 9.572504 7.983100 9.260648 40 H 11.119434 10.200988 12.348088 11.524670 12.538540 41 H 11.113131 9.380816 12.035427 10.449417 11.737686 42 H 9.182989 8.602514 10.339682 9.826369 10.637068 43 H 2.913323 4.307049 4.246298 5.305727 5.284607 44 H 9.819657 8.462165 10.591199 9.341082 10.375168 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341740 3.322683 0.000000 34 H 9.886210 2.565254 1.773228 0.000000 35 H 8.152844 3.051509 4.234169 4.681991 0.000000 36 H 9.892020 2.505136 4.715656 4.516772 1.771068 37 H 8.973434 2.479929 4.891427 4.823017 1.768440 38 H 8.687994 4.021713 2.538027 3.479886 3.448040 39 H 10.405962 4.269857 4.487346 4.652021 3.446319 40 H 13.891125 4.515132 6.118417 4.702039 6.468375 41 H 12.874678 5.757679 6.553064 6.206234 5.492550 42 H 11.935959 4.685964 3.633570 2.541752 6.704944 43 H 6.618128 5.157119 4.593348 5.157135 5.899030 44 H 11.396510 6.843621 4.766000 5.174036 7.100778 45 H 4.570972 6.836608 5.865843 6.895583 6.650218 46 H 4.586522 5.539875 4.524872 5.958708 3.686541 47 H 2.666467 8.938911 7.668181 8.969830 8.116812 48 H 2.667200 8.010819 6.718773 8.293288 5.949854 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789101 0.000000 39 H 3.046414 4.599161 2.390656 0.000000 40 H 4.994808 6.192371 5.970176 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285203 42 H 6.209643 6.989639 4.556366 5.338329 4.225033 43 H 6.830800 5.667519 6.562434 8.233631 9.334851 44 H 7.100689 8.264437 3.741260 4.581382 6.583573 45 H 7.981685 6.759179 7.385350 9.195618 11.159103 46 H 5.409159 4.819013 4.404691 5.906520 9.444266 47 H 9.681143 8.514746 8.760338 10.623424 13.249252 48 H 7.714044 7.088313 6.465701 7.962740 11.861762 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391719 7.460999 0.000000 44 H 5.482555 4.154860 9.288146 0.000000 45 H 11.553776 9.165591 2.252284 10.218978 0.000000 46 H 8.366589 8.073588 4.772865 7.742035 4.281010 47 H 13.082165 11.133675 4.696171 11.496045 2.449883 48 H 10.389579 10.275627 6.323407 9.379127 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950176979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551936404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2498 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1520 397. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000660 -0.000003350 -0.000001966 2 9 0.000000367 -0.000003660 -0.000001119 3 9 0.000000356 -0.000000276 -0.000000841 4 8 -0.000000174 0.000001276 0.000000692 5 7 -0.000000788 -0.000001789 0.000003082 6 7 0.000000293 0.000000253 -0.000001492 7 7 -0.000000900 -0.000000360 0.000003955 8 7 -0.000001258 -0.000002673 0.000005314 9 7 -0.000000280 0.000005403 0.000000858 10 6 0.000000214 -0.000000153 -0.000000271 11 6 0.000000472 -0.000000714 -0.000001971 12 6 -0.000000324 -0.000001871 0.000001331 13 6 -0.000000003 -0.000000386 -0.000000088 14 6 0.000000796 0.000000998 -0.000003384 15 6 0.000000486 -0.000001112 -0.000001835 16 6 0.000000136 -0.000002062 -0.000000716 17 6 -0.000000084 0.000001333 -0.000000127 18 6 0.000000258 -0.000000623 -0.000001292 19 6 0.000000563 -0.000001993 -0.000000844 20 6 0.000000050 0.000001399 -0.000000249 21 6 -0.000000932 -0.000003047 0.000003801 22 6 0.000000460 -0.000002538 -0.000001600 23 6 -0.000000088 -0.000000342 -0.000000844 24 6 0.000000247 0.000000712 -0.000000788 25 6 -0.000001209 -0.000000561 0.000005315 26 6 0.000000195 0.000000005 -0.000000733 27 6 0.000000091 0.000002630 -0.000000520 28 6 0.000000151 0.000001243 -0.000000381 29 6 -0.000000184 0.000003828 0.000000036 30 6 -0.000000087 0.000003134 -0.000000001 31 6 -0.000000489 0.000004449 0.000000581 32 1 0.000000661 -0.000001951 -0.000002596 33 1 -0.000000375 -0.000001695 0.000001762 34 1 -0.000000066 -0.000003402 0.000000708 35 1 0.000000619 0.000002300 -0.000002727 36 1 0.000000836 0.000001360 -0.000003421 37 1 0.000001122 0.000000753 -0.000004670 38 1 -0.000000567 0.000001454 0.000001960 39 1 -0.000000151 0.000002654 0.000000339 40 1 0.000000392 -0.000003338 -0.000001367 41 1 -0.000000063 0.000002694 -0.000000054 42 1 -0.000000525 -0.000004526 0.000002953 43 1 0.000000511 -0.000003486 -0.000001612 44 1 -0.000001562 0.000000359 0.000006341 45 1 0.000000346 -0.000001450 -0.000001237 46 1 0.000000014 0.000003117 -0.000000338 47 1 0.000000082 0.000000702 -0.000000406 48 1 -0.000000269 0.000005301 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001938 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 0.000000049 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= 4.46D-11 DEPred=-9.13D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.90130026D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003300 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.128656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575585 2.602845 2 9 0 -3.555521 -0.939208 1.736261 3 9 0 -6.925956 -0.954097 -1.501483 4 8 0 -0.782206 0.310145 -1.217508 5 7 0 -2.177673 1.986195 0.806241 6 7 0 1.561676 -1.046285 0.238707 7 7 0 -1.968590 2.726228 -0.303380 8 7 0 -3.789743 3.459418 0.799842 9 7 0 8.652820 0.785365 -1.743775 10 6 0 -1.501967 -0.187016 -0.117408 11 6 0 -0.865042 -1.549569 0.272167 12 6 0 -1.372001 0.812383 1.051569 13 6 0 -2.968246 -0.396564 -0.486173 14 6 0 -0.773320 -2.476906 -0.936302 15 6 0 0.490032 -1.368815 0.889339 16 6 0 -3.929120 -0.765152 0.447853 17 6 0 -3.408111 -0.224606 -1.795767 18 6 0 2.653998 -0.937597 1.067523 19 6 0 -5.261120 -0.958821 0.142348 20 6 0 -4.735914 -0.409045 -2.155708 21 6 0 -3.272575 2.426761 1.439585 22 6 0 2.394061 -1.187714 2.387596 23 6 0 -5.639507 -0.773210 -1.175263 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960321 3.596860 -0.258787 26 6 0 5.119906 -0.547954 1.251940 27 6 0 4.023280 -0.240694 -0.870665 28 6 0 6.329638 -0.198263 0.684510 29 6 0 5.228548 0.109714 -1.449170 30 6 0 6.390553 0.133356 -0.673021 31 6 0 7.638649 0.493265 -1.263966 32 1 0 -1.521597 -1.989183 1.023947 33 1 0 -0.327896 1.109799 1.131722 34 1 0 -1.694875 0.379520 1.993345 35 1 0 -0.095309 -2.053736 -1.672947 36 1 0 -1.753098 -2.610035 -1.391973 37 1 0 -0.396276 -3.451817 -0.632673 38 1 0 -1.016357 1.248824 -1.307191 39 1 0 -2.679272 0.054722 -2.541712 40 1 0 -5.972491 -1.239956 0.903174 41 1 0 -5.070490 -0.274783 -3.173319 42 1 0 -3.641628 1.975385 2.345286 43 1 0 3.068411 -1.165617 3.226094 44 1 0 -3.080733 4.355181 -1.014005 45 1 0 5.090448 -0.809607 2.300157 46 1 0 3.118797 -0.260856 -1.459965 47 1 0 7.229057 -0.182729 1.282661 48 1 0 5.277290 0.366084 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524673 4.239919 6.278902 0.000000 5 N 4.943225 3.364726 6.042937 2.975236 0.000000 6 N 2.557741 5.332901 8.664678 3.074776 4.847758 7 N 5.856294 4.484853 6.289334 2.842638 1.350046 8 N 7.009564 4.503293 5.883115 4.799260 2.183849 9 N 9.330413 12.811260 15.677458 9.461633 11.191254 10 C 3.789581 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546212 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953800 4.153041 6.363435 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287149 16 C 5.207229 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653483 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588563 21 C 5.786581 3.390843 5.781632 4.212143 1.339416 22 C 1.711089 5.990286 10.101595 5.032795 5.785770 23 C 7.458874 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617698 11.062507 5.106280 6.648257 25 C 6.974697 4.991031 6.162935 4.057810 2.083522 26 C 4.695919 8.697740 12.363215 6.455187 7.737908 27 C 4.961599 8.045011 10.990570 4.849373 6.798740 28 C 6.066681 9.968528 13.455876 7.379327 8.784134 29 C 6.276377 9.402504 12.201082 6.018555 7.966189 30 C 6.750103 10.289773 13.386498 7.195568 8.890204 31 C 8.173335 11.677447 14.638271 8.422973 10.142720 32 H 2.790245 2.397225 6.054444 3.295108 4.035030 33 H 3.243306 3.870589 7.397826 2.522841 2.072603 34 H 3.182721 2.295025 6.430907 3.338766 2.055168 35 H 4.383062 4.983768 6.920718 2.503435 5.177225 36 H 4.821985 3.978221 5.432548 3.082292 5.112508 37 H 3.909385 4.680372 7.044867 3.826661 5.900493 38 H 5.133773 4.527409 6.309831 0.971590 2.521699 39 H 6.389512 4.478477 4.487106 2.327578 3.897560 40 H 6.933891 2.574146 2.602534 5.817144 4.981776 41 H 8.296690 5.180788 2.588292 4.749392 5.414546 42 H 5.646883 2.978787 5.845195 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581110 44 H 7.928735 5.984976 6.573569 4.656925 3.121042 45 H 4.426277 8.665308 12.604257 6.936561 7.929305 46 H 4.887392 7.431187 10.068732 3.950019 6.183649 47 H 6.765477 10.820589 14.446828 8.406789 9.665287 48 H 7.096328 9.881680 12.314798 6.193477 8.313624 6 7 8 9 10 6 N 0.000000 7 N 5.195045 0.000000 8 N 7.018113 2.251947 0.000000 9 N 7.587457 10.892935 12.978364 0.000000 10 C 3.201729 2.956232 4.401334 10.330068 0.000000 11 C 2.478584 4.453258 5.824282 10.005281 1.553703 12 C 3.566771 2.419629 3.593833 10.407292 1.543436 13 C 4.633333 3.283984 4.146962 11.748519 1.526391 14 C 2.979854 5.376045 6.881348 10.007324 2.538722 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074036 4.241499 12.865169 2.558287 17 C 5.432589 3.606502 4.522705 12.103256 2.540017 18 C 1.375469 6.055683 7.805587 6.845281 4.386283 19 C 6.824037 4.961755 4.702987 14.149112 3.846347 20 C 6.767491 4.573744 4.959387 13.448216 3.829148 21 C 6.072408 2.197268 1.320270 12.451627 3.520101 22 C 2.308807 6.449265 7.896596 7.754568 4.738721 23 C 7.343768 5.146055 5.023725 14.388293 4.310675 24 C 2.447194 6.821744 8.732758 5.378979 5.498711 25 C 6.500366 1.320424 1.351861 12.040546 4.057647 26 C 3.733092 7.961537 9.779840 4.820117 6.771602 27 C 2.817655 6.710212 8.804814 4.821593 5.576615 28 C 4.863265 8.853765 10.760752 3.501610 7.872562 29 C 4.198954 7.743241 9.879684 3.502704 6.867421 30 C 5.053797 8.759845 10.810663 2.586403 7.918537 31 C 6.446537 9.909989 11.986054 1.159346 9.237328 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002774 2.713713 4.197051 9.435412 2.149534 34 H 3.964442 3.294982 3.911354 11.009340 2.193959 35 H 2.723046 5.313469 7.082260 9.197569 2.807674 36 H 4.011504 5.450428 6.766848 10.951513 2.749292 37 H 3.221717 6.383481 7.831531 10.053576 3.485251 38 H 3.782007 2.024131 4.125286 9.690118 1.926924 39 H 5.189276 3.556985 4.898070 11.383622 2.705870 40 H 7.565890 5.763472 5.182585 15.000267 4.704876 41 H 7.498185 5.183088 5.600945 13.838236 4.699006 42 H 6.375149 3.221530 2.147717 13.011150 3.913947 43 H 3.347980 7.278394 8.620436 7.726031 5.746741 44 H 7.231672 2.096506 2.143625 12.286270 4.891619 45 H 4.093632 8.313276 9.966610 5.620304 7.049268 46 H 2.434546 6.011810 8.165482 5.639197 4.812418 47 H 5.827073 9.776209 11.615175 3.481899 8.842567 48 H 4.825738 7.930163 10.131766 3.483992 7.206204 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847734 4.481989 17 C 3.535403 3.650809 1.392152 3.571227 4.869756 18 C 3.659336 4.389915 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858849 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468622 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161343 6.495274 24 C 4.917640 5.528297 6.988331 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490966 6.154759 26 C 6.146772 6.635927 8.274186 6.575666 4.716040 27 C 5.187959 5.823488 7.003824 5.292667 4.105376 28 C 7.332086 7.776335 9.373391 7.633561 5.959291 29 C 6.545844 7.093285 8.268682 6.555613 5.487095 30 C 7.507948 7.980761 9.375652 7.629146 6.285988 31 C 8.879507 9.308885 10.672533 8.926953 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715227 1.085615 2.893405 4.194194 3.008209 35 H 2.151777 4.155427 3.522559 1.086930 2.716073 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882935 40 H 5.155585 5.039705 3.415712 5.651999 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754563 6.230482 5.511267 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009794 45 H 6.334679 6.778870 8.536790 6.902053 4.844270 46 H 4.531229 5.256131 6.165937 4.509287 3.695566 47 H 8.270659 8.661516 10.351786 8.615398 6.853901 48 H 7.004954 7.550403 8.521513 6.865130 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185167 6.825071 4.135130 4.807212 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881468 7.711512 1.466544 9.225507 9.080090 25 C 4.523833 4.143238 7.337640 5.119455 4.774758 26 C 9.087278 9.062017 2.503306 10.448240 10.429217 27 C 8.078008 7.488767 2.473293 9.367069 8.854555 28 C 10.277134 10.048692 3.768772 11.628330 11.426185 29 C 9.392922 8.650074 3.749522 10.663388 10.002940 30 C 10.419181 9.869271 4.258906 11.731120 11.237920 31 C 11.761259 11.082827 5.685944 13.057194 12.439420 32 H 2.761576 3.824063 4.306196 3.977800 4.789455 33 H 4.117273 4.454049 3.617684 5.440106 5.704797 34 H 2.947995 4.202085 4.637309 4.235027 5.204267 35 H 4.566876 3.786220 4.039137 5.583882 4.947048 36 H 3.394646 2.931278 5.316828 4.169756 3.784817 37 H 4.568007 4.564956 4.303038 5.521086 5.514576 38 H 3.952274 2.851348 4.887863 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694977 7.053583 4.010643 5.209790 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657550 8.076719 5.859169 5.171166 45 H 9.207911 9.452213 2.733507 10.575130 10.796878 46 H 7.318963 6.535641 2.657482 8.560232 7.886856 47 H 11.204510 11.073744 4.641905 12.566112 12.451270 48 H 9.732069 8.733706 4.614226 10.944523 10.048977 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762312 8.797954 0.000000 24 C 7.878606 2.532867 9.734280 0.000000 25 C 2.085930 7.652770 5.207253 8.105136 0.000000 26 C 8.906059 3.021463 11.032091 1.398743 9.206077 27 C 8.104448 3.763969 9.682242 1.398495 7.991989 28 C 9.983155 4.400940 12.126407 2.417226 10.079489 29 C 9.272687 4.943522 10.907301 2.417659 8.979687 30 C 10.153761 5.204282 12.074621 2.792577 9.980295 31 C 11.406244 6.607972 13.338713 4.219634 11.089673 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240418 3.776881 6.089427 4.642045 3.879259 34 H 2.643290 4.396709 5.189315 5.919761 4.126104 35 H 6.313298 4.840968 5.711880 4.818368 6.491331 36 H 5.974600 5.788530 4.304075 6.340347 6.423943 37 H 6.864767 4.694057 5.912766 5.331800 7.509858 38 H 3.744708 5.587407 5.047727 5.585480 3.223573 39 H 4.672184 7.181952 3.363874 7.314774 4.223444 40 H 4.584986 8.497378 2.156068 9.953551 5.815335 41 H 5.640011 9.352901 2.136455 9.738878 5.285540 42 H 1.077141 6.814435 4.892909 8.220906 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501055 5.733561 8.715852 1.076988 45 H 9.008597 2.724172 11.278821 2.156087 9.527855 46 H 7.515339 4.023435 8.777896 2.138731 7.299347 47 H 10.822123 5.060441 13.114496 3.397067 10.976556 48 H 9.635752 5.881503 11.055448 3.397677 9.127336 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695713 4.976556 6.799542 6.207676 7.024820 34 H 6.917451 6.425303 8.151054 7.736763 8.517292 35 H 6.166102 4.570946 7.090862 5.751004 6.917343 36 H 7.647264 6.265148 8.686717 7.492909 8.623349 37 H 6.512485 5.468128 7.586732 6.707445 7.675685 38 H 6.887038 5.273249 7.747553 6.349533 7.517231 39 H 8.693802 6.914034 9.572511 7.983125 9.260665 40 H 11.119433 10.201003 12.348090 11.524687 12.538551 41 H 11.113133 9.380833 12.035432 10.449437 11.737700 42 H 9.182980 8.602567 10.339683 9.826426 10.637100 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819660 8.462246 10.591217 9.341173 10.375227 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341778 3.322684 0.000000 34 H 9.886237 2.565251 1.773227 0.000000 35 H 8.152826 3.051509 4.234173 4.681992 0.000000 36 H 9.892005 2.505139 4.715655 4.516770 1.771068 37 H 8.973417 2.479926 4.891431 4.823014 1.768440 38 H 8.688030 4.021712 2.538031 3.479887 3.448044 39 H 10.405981 4.269858 4.487346 4.652018 3.446333 40 H 13.891137 4.515128 6.118418 4.702040 6.468378 41 H 12.874694 5.757678 6.553064 6.206232 5.492561 42 H 11.935997 4.685965 3.633565 2.541750 6.704953 43 H 6.618127 5.157121 4.593344 5.157132 5.899024 44 H 11.396579 6.843618 4.766001 5.174035 7.100788 45 H 4.570971 6.836612 5.865817 6.895561 6.650225 46 H 4.586521 5.539873 4.524956 5.958764 3.686496 47 H 2.666466 8.938913 7.668177 8.969825 8.116811 48 H 2.667199 8.010817 6.718849 8.293342 5.949818 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789102 0.000000 39 H 3.046412 4.599164 2.390650 0.000000 40 H 4.994806 6.192360 5.970176 4.938494 0.000000 41 H 4.430766 6.196508 4.715910 2.495081 4.285203 42 H 6.209647 6.989639 4.556372 5.338335 4.225048 43 H 6.830801 5.667526 6.562433 8.233631 9.334849 44 H 7.100683 8.264438 3.741265 4.581376 6.583570 45 H 7.981698 6.759209 7.385334 9.195614 11.159095 46 H 5.409124 4.818960 4.404767 5.906553 9.444288 47 H 9.681147 8.514760 8.760338 10.623427 13.249250 48 H 7.714011 7.088267 6.465772 7.962774 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391718 7.460988 0.000000 44 H 5.482548 4.154861 9.288144 0.000000 45 H 11.553772 9.165553 2.252274 10.218948 0.000000 46 H 8.366613 8.073664 4.772869 7.742148 4.281011 47 H 13.082167 11.133661 4.696166 11.496046 2.449882 48 H 10.389606 10.275706 6.323410 9.379253 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940445271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542204800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1603 750. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000571 -0.000003452 -0.000002236 2 9 0.000000358 -0.000003681 -0.000000904 3 9 0.000000109 -0.000000309 -0.000000965 4 8 -0.000000207 0.000001607 0.000000522 5 7 -0.000000559 -0.000002015 0.000002959 6 7 0.000000400 0.000000159 -0.000001269 7 7 -0.000001090 -0.000000134 0.000004145 8 7 -0.000001104 -0.000002172 0.000004962 9 7 -0.000000500 0.000005474 0.000000905 10 6 -0.000000178 -0.000000582 0.000000176 11 6 0.000000558 -0.000000649 -0.000002016 12 6 -0.000000212 -0.000002050 0.000001347 13 6 0.000000187 -0.000000296 -0.000000513 14 6 0.000000769 0.000001093 -0.000003203 15 6 0.000000480 -0.000001052 -0.000001761 16 6 0.000000345 -0.000001912 -0.000000806 17 6 0.000000009 0.000001340 0.000000062 18 6 0.000000408 -0.000000548 -0.000001285 19 6 0.000000008 -0.000002055 -0.000001140 20 6 -0.000000033 0.000001359 -0.000000200 21 6 -0.000000710 -0.000003261 0.000003554 22 6 0.000000500 -0.000002500 -0.000001662 23 6 0.000000484 -0.000000265 -0.000000555 24 6 0.000000110 0.000000647 -0.000000873 25 6 -0.000001415 -0.000000763 0.000005315 26 6 0.000000204 0.000000018 -0.000000963 27 6 -0.000000085 0.000002585 -0.000000182 28 6 -0.000000036 0.000001200 -0.000000400 29 6 -0.000000107 0.000003847 0.000000109 30 6 -0.000000146 0.000003168 0.000000130 31 6 0.000000043 0.000004383 0.000000416 32 1 0.000000730 -0.000001984 -0.000002564 33 1 -0.000000356 -0.000001714 0.000001660 34 1 -0.000000100 -0.000003370 0.000000794 35 1 0.000000590 0.000002323 -0.000002741 36 1 0.000000777 0.000001324 -0.000003467 37 1 0.000001144 0.000000742 -0.000004694 38 1 -0.000000477 0.000001506 0.000001915 39 1 -0.000000170 0.000002615 0.000000325 40 1 0.000000477 -0.000003332 -0.000001319 41 1 -0.000000084 0.000002693 0.000000005 42 1 -0.000000723 -0.000004582 0.000003196 43 1 0.000000495 -0.000003442 -0.000001634 44 1 -0.000001605 0.000000337 0.000006435 45 1 0.000000338 -0.000001487 -0.000001176 46 1 -0.000000026 0.000003132 -0.000000370 47 1 0.000000090 0.000000697 -0.000000432 48 1 -0.000000261 0.000005356 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006435 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000057 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= -8.19D-12 DEPred=-1.13D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.82631113D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003844 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000038 0.000004 NO Predicted change in Energy=-1.507436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575614 2.602849 2 9 0 -3.555522 -0.939184 1.736270 3 9 0 -6.925959 -0.954082 -1.501473 4 8 0 -0.782201 0.310120 -1.217513 5 7 0 -2.177651 1.986195 0.806221 6 7 0 1.561671 -1.046294 0.238715 7 7 0 -1.968558 2.726220 -0.303404 8 7 0 -3.789712 3.459427 0.799804 9 7 0 8.652793 0.785431 -1.743772 10 6 0 -1.501964 -0.187029 -0.117408 11 6 0 -0.865047 -1.549582 0.272178 12 6 0 -1.371989 0.812379 1.051560 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773332 -2.476930 -0.936285 15 6 0 0.490029 -1.368831 0.889347 16 6 0 -3.929121 -0.765140 0.447860 17 6 0 -3.408108 -0.224622 -1.795766 18 6 0 2.653994 -0.937610 1.067528 19 6 0 -5.261123 -0.958802 0.142359 20 6 0 -4.735913 -0.409055 -2.155704 21 6 0 -3.272555 2.426771 1.439556 22 6 0 2.394061 -1.187737 2.387600 23 6 0 -5.639509 -0.773202 -1.175254 24 6 0 3.949905 -0.572972 0.485804 25 6 0 -2.960284 3.596857 -0.258822 26 6 0 5.119910 -0.548005 1.251929 27 6 0 4.023256 -0.240630 -0.870645 28 6 0 6.329636 -0.198298 0.684499 29 6 0 5.228520 0.109794 -1.449150 30 6 0 6.390536 0.133388 -0.673017 31 6 0 7.638627 0.493314 -1.263962 32 1 0 -1.521603 -1.989188 1.023962 33 1 0 -0.327880 1.109786 1.131707 34 1 0 -1.694865 0.379528 1.993342 35 1 0 -0.095327 -2.053765 -1.672938 36 1 0 -1.753114 -2.610064 -1.391948 37 1 0 -0.396285 -3.451837 -0.632650 38 1 0 -1.016343 1.248801 -1.307200 39 1 0 -2.679267 0.054691 -2.541715 40 1 0 -5.972495 -1.239922 0.903188 41 1 0 -5.070490 -0.274801 -3.173316 42 1 0 -3.641616 1.975404 2.345257 43 1 0 3.068412 -1.165640 3.226098 44 1 0 -3.080689 4.355174 -1.014046 45 1 0 5.090464 -0.809713 2.300133 46 1 0 3.118764 -0.260755 -1.459933 47 1 0 7.229065 -0.182804 1.282638 48 1 0 5.277248 0.366216 -2.497531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943243 3.364723 6.042938 2.975232 0.000000 6 N 2.557740 5.332899 8.664676 3.074768 4.847740 7 N 5.856309 4.484853 6.289341 2.842635 1.350046 8 N 7.009584 4.503287 5.883109 4.799253 2.183849 9 N 9.330414 12.811243 15.677439 9.461605 11.191194 10 C 3.789589 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546227 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153046 6.363436 2.801217 4.992787 15 C 1.744154 4.155522 7.802878 2.979313 4.287147 16 C 5.207236 1.352726 3.580033 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311111 5.653469 19 C 6.516567 2.334526 2.339633 4.849758 4.315266 20 C 7.348908 4.101441 2.349760 4.126651 4.588564 21 C 5.786602 3.390835 5.781624 4.212136 1.339416 22 C 1.711089 5.990289 10.101597 5.032799 5.785772 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617691 11.062501 5.106268 6.648229 25 C 6.974714 4.991029 6.162938 4.057804 2.083522 26 C 4.695920 8.697743 12.363214 6.455187 7.737908 27 C 4.961596 8.044990 10.990553 4.849336 6.798667 28 C 6.066682 9.968525 13.455872 7.379321 8.784120 29 C 6.276375 9.402481 12.201062 6.018517 7.966112 30 C 6.750103 10.289760 13.386484 7.195545 8.890156 31 C 8.173335 11.677432 14.638255 8.422948 10.142666 32 H 2.790241 2.397232 6.054447 3.295109 4.035031 33 H 3.243324 3.870587 7.397826 2.522838 2.072603 34 H 3.182738 2.295023 6.430909 3.338766 2.055169 35 H 4.383061 4.983768 6.920711 2.503430 5.177217 36 H 4.821977 3.978224 5.432550 3.082300 5.112511 37 H 3.909369 4.680384 7.044876 3.826659 5.900493 38 H 5.133783 4.527407 6.309833 0.971590 2.521693 39 H 6.389515 4.478478 4.487105 2.327577 3.897563 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414548 42 H 5.646907 2.978774 5.845179 4.862382 2.124133 43 H 2.443596 6.793187 11.058125 6.062242 6.581113 44 H 7.928752 5.984975 6.573575 4.656920 3.121043 45 H 4.426280 8.665321 12.604264 6.936574 7.929336 46 H 4.887388 7.431156 10.068708 3.949961 6.183546 47 H 6.765480 10.820592 14.446828 8.406790 9.665290 48 H 7.096326 9.881649 12.314771 6.193426 8.313521 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587456 10.892860 12.978288 0.000000 10 C 3.201721 2.956234 4.401331 10.330045 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566755 2.419630 3.593833 10.407250 1.543436 13 C 4.633328 3.283990 4.146958 11.748497 1.526391 14 C 2.979862 5.376045 6.881343 10.007340 2.538722 15 C 1.294515 4.923083 6.452619 8.843352 2.525519 16 C 5.501962 4.074039 4.241494 12.865150 2.558287 17 C 5.432583 3.606510 4.522701 12.103232 2.540016 18 C 1.375468 6.055666 7.805573 6.845281 4.386278 19 C 6.824035 4.961761 4.702981 14.149095 3.846347 20 C 6.767487 4.573753 4.959382 13.448194 3.829148 21 C 6.072391 2.197268 1.320271 12.451566 3.520096 22 C 2.308807 6.449264 7.896600 7.754570 4.738723 23 C 7.343764 5.146062 5.023719 14.388274 4.310674 24 C 2.447193 6.821710 8.732727 5.378979 5.498700 25 C 6.500345 1.320424 1.351861 12.040463 4.057646 26 C 3.733090 7.961531 9.779842 4.820118 6.771603 27 C 2.817654 6.710126 8.804731 4.821594 5.576584 28 C 4.863262 8.853744 10.760738 3.501611 7.872557 29 C 4.198953 7.743148 9.879592 3.502704 6.867390 30 C 5.053795 8.759786 10.810606 2.586403 7.918518 31 C 6.446536 9.909921 11.985987 1.159346 9.237308 32 H 3.318469 4.919018 5.906096 10.903082 2.133281 33 H 3.002753 2.713710 4.197053 9.435363 2.149533 34 H 3.964430 3.294983 3.911356 11.009305 2.193960 35 H 2.723060 5.313461 7.082247 9.197589 2.807669 36 H 4.011512 5.450437 6.766848 10.951532 2.749295 37 H 3.221724 6.383481 7.831530 10.053598 3.485251 38 H 3.781993 2.024126 4.125278 9.690072 1.926925 39 H 5.189269 3.556994 4.898068 11.383596 2.705870 40 H 7.565889 5.763476 5.182578 15.000250 4.704875 41 H 7.498180 5.183098 5.600941 13.838214 4.699006 42 H 6.375137 3.221530 2.147717 13.011099 3.913943 43 H 3.347980 7.278394 8.620443 7.726033 5.746743 44 H 7.231651 2.096506 2.143625 12.286177 4.891619 45 H 4.093629 8.313303 9.966648 5.620306 7.049280 46 H 2.434546 6.011690 8.165366 5.639197 4.812373 47 H 5.827070 9.776206 11.615181 3.481901 8.842568 48 H 4.825738 7.930039 10.131641 3.483991 7.206163 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847738 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389903 5.858008 4.258090 2.213695 19 C 4.437495 4.369107 2.443041 4.858853 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431076 5.994749 5.372743 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528276 6.988322 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154756 26 C 6.146770 6.635928 8.274186 6.575662 4.716039 27 C 5.187957 5.823432 7.003799 5.292693 4.105375 28 C 7.332084 7.776325 9.373386 7.633562 5.959289 29 C 6.545842 7.093228 8.268655 6.555638 5.487094 30 C 7.507947 7.980726 9.375635 7.629159 6.285987 31 C 8.879505 9.308847 10.672514 8.926969 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008209 35 H 2.151777 4.155422 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652004 6.463824 41 H 5.584106 5.719305 3.413944 5.321583 6.972912 42 H 4.942926 2.859631 3.754554 6.230477 5.511268 43 H 4.934082 5.325254 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334676 6.778894 8.536799 6.902037 4.844268 46 H 4.531229 5.256051 6.165900 4.509329 3.695564 47 H 8.270657 8.661519 10.351786 8.615392 6.853900 48 H 7.004953 7.550329 8.521476 6.865165 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185161 6.825060 4.135121 4.807205 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711503 1.466544 9.225501 9.080081 25 C 4.523833 4.143242 7.337624 5.119456 4.774762 26 C 9.087279 9.062015 2.503305 10.448241 10.429214 27 C 8.077986 7.488743 2.473292 9.367050 8.854534 28 C 10.277131 10.048685 3.768772 11.628327 11.426179 29 C 9.392898 8.650047 3.749521 10.663367 10.002916 30 C 10.419167 9.869254 4.258906 11.731107 11.237904 31 C 11.761243 11.082806 5.685944 13.057179 12.439401 32 H 2.761581 3.824063 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617669 5.440106 5.704796 34 H 2.947996 4.202087 4.637300 4.235028 5.204269 35 H 4.566872 3.786208 4.039149 5.583878 4.947037 36 H 3.394650 2.931281 5.316834 4.169759 3.784819 37 H 4.568017 4.564957 4.303039 5.521097 5.514580 38 H 3.952274 2.851353 4.887852 4.999289 4.159765 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345647 4.694967 7.053577 4.010627 5.209777 43 H 7.539528 8.249239 2.209788 8.884447 9.510190 44 H 5.392089 4.657556 8.076701 5.859173 5.171173 45 H 9.207921 9.452219 2.733507 10.575139 10.796883 46 H 7.318932 6.535606 2.657481 8.560205 7.886827 47 H 11.204512 11.073742 4.641905 12.566113 12.451268 48 H 9.732037 8.733669 4.614226 10.944495 10.048945 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878580 2.532867 9.734273 0.000000 25 C 2.085930 7.652772 5.207255 8.105101 0.000000 26 C 8.906063 3.021466 11.032090 1.398743 9.206074 27 C 8.104376 3.763967 9.682222 1.398494 7.991900 28 C 9.983144 4.400942 12.126402 2.417226 10.079469 29 C 9.272608 4.943521 10.907279 2.417659 8.979588 30 C 10.153713 5.204283 12.074607 2.792577 9.980232 31 C 11.406189 6.607973 13.338696 4.219634 11.089599 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776884 6.089426 4.642017 3.879258 34 H 2.643291 4.396712 5.189316 5.919743 4.126105 35 H 6.313288 4.840974 5.711872 4.818384 6.491320 36 H 5.974598 5.788528 4.304078 6.340357 6.423948 37 H 6.864765 4.694049 5.912774 5.331808 7.509856 38 H 3.744700 5.587408 5.047728 5.585458 3.223566 39 H 4.672181 7.181952 3.363874 7.314763 4.223448 40 H 4.584976 8.497380 2.156069 9.953545 5.815335 41 H 5.640005 9.352902 2.136454 9.738870 5.285545 42 H 1.077141 6.814445 4.892894 8.220887 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733567 8.715815 1.076988 45 H 9.008635 2.724177 11.278828 2.156086 9.527889 46 H 7.515237 4.023431 8.777869 2.138730 7.299223 47 H 10.822131 5.060444 13.114495 3.397066 10.976556 48 H 9.635646 5.881501 11.055418 3.397676 9.127201 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695713 4.976487 6.799530 6.207608 7.024778 34 H 6.917453 6.425256 8.151047 7.736715 8.517262 35 H 6.166105 4.570979 7.090869 5.751036 6.917362 36 H 7.647262 6.265175 8.686719 7.492937 8.623365 37 H 6.512472 5.468165 7.586726 6.707482 7.675702 38 H 6.887035 5.273191 7.747540 6.349472 7.517193 39 H 8.693799 6.914007 9.572502 7.983096 9.260646 40 H 11.119434 10.200986 12.348087 11.524668 12.538539 41 H 11.113131 9.380814 12.035426 10.449414 11.737684 42 H 9.182989 8.602505 10.339680 9.826359 10.637062 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819655 8.462151 10.591194 9.341066 10.375157 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341733 3.322683 0.000000 34 H 9.886204 2.565254 1.773228 0.000000 35 H 8.152847 3.051509 4.234168 4.681991 0.000000 36 H 9.892023 2.505136 4.715656 4.516773 1.771068 37 H 8.973437 2.479929 4.891426 4.823018 1.768440 38 H 8.687988 4.021713 2.538026 3.479886 3.448039 39 H 10.405959 4.269856 4.487346 4.652021 3.446318 40 H 13.891123 4.515133 6.118417 4.702040 6.468375 41 H 12.874676 5.757679 6.553064 6.206234 5.492549 42 H 11.935951 4.685964 3.633571 2.541753 6.704943 43 H 6.618128 5.157119 4.593348 5.157135 5.899031 44 H 11.396497 6.843621 4.765999 5.174036 7.100776 45 H 4.570972 6.836607 5.865846 6.895585 6.650217 46 H 4.586522 5.539875 4.524858 5.958698 3.686548 47 H 2.666467 8.938911 7.668180 8.969829 8.116812 48 H 2.667200 8.010819 6.718760 8.293279 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789101 0.000000 39 H 3.046414 4.599160 2.390657 0.000000 40 H 4.994809 6.192374 5.970176 4.938495 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285203 42 H 6.209642 6.989639 4.556365 5.338328 4.225030 43 H 6.830799 5.667518 6.562434 8.233631 9.334851 44 H 7.100690 8.264437 3.741259 4.581383 6.583573 45 H 7.981684 6.759175 7.385352 9.195618 11.159104 46 H 5.409165 4.819022 4.404679 5.906515 9.444263 47 H 9.681143 8.514744 8.760337 10.623423 13.249252 48 H 7.714049 7.088321 6.465689 7.962734 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128601 0.000000 43 H 10.391719 7.461000 0.000000 44 H 5.482557 4.154860 9.288146 0.000000 45 H 11.553776 9.165595 2.252285 10.218981 0.000000 46 H 8.366586 8.073575 4.772864 7.742017 4.281010 47 H 13.082164 11.133675 4.696172 11.496043 2.449883 48 H 10.389575 10.275613 6.323407 9.379106 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951987525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553746930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2789 2524. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000679 -0.000003331 -0.000001936 2 9 0.000000371 -0.000003649 -0.000001171 3 9 0.000000372 -0.000000275 -0.000000831 4 8 -0.000000177 0.000001229 0.000000712 5 7 -0.000000849 -0.000001739 0.000003107 6 7 0.000000272 0.000000247 -0.000001533 7 7 -0.000000857 -0.000000404 0.000003923 8 7 -0.000001302 -0.000002760 0.000005383 9 7 -0.000000249 0.000005389 0.000000852 10 6 0.000000262 -0.000000098 -0.000000327 11 6 0.000000458 -0.000000731 -0.000001972 12 6 -0.000000341 -0.000001843 0.000001331 13 6 -0.000000042 -0.000000410 -0.000000019 14 6 0.000000795 0.000000985 -0.000003409 15 6 0.000000461 -0.000001109 -0.000001836 16 6 0.000000136 -0.000002086 -0.000000711 17 6 -0.000000080 0.000001334 -0.000000134 18 6 0.000000247 -0.000000615 -0.000001282 19 6 0.000000650 -0.000001984 -0.000000795 20 6 0.000000068 0.000001409 -0.000000268 21 6 -0.000000941 -0.000003010 0.000003830 22 6 0.000000449 -0.000002553 -0.000001580 23 6 -0.000000169 -0.000000352 -0.000000871 24 6 0.000000272 0.000000725 -0.000000773 25 6 -0.000001159 -0.000000545 0.000005327 26 6 0.000000208 0.000000005 -0.000000705 27 6 0.000000125 0.000002638 -0.000000570 28 6 0.000000176 0.000001257 -0.000000399 29 6 -0.000000171 0.000003829 0.000000032 30 6 -0.000000082 0.000003129 -0.000000013 31 6 -0.000000588 0.000004454 0.000000613 32 1 0.000000656 -0.000001943 -0.000002604 33 1 -0.000000388 -0.000001689 0.000001775 34 1 -0.000000063 -0.000003401 0.000000695 35 1 0.000000622 0.000002296 -0.000002725 36 1 0.000000845 0.000001365 -0.000003416 37 1 0.000001119 0.000000753 -0.000004668 38 1 -0.000000576 0.000001452 0.000001962 39 1 -0.000000151 0.000002658 0.000000340 40 1 0.000000380 -0.000003339 -0.000001373 41 1 -0.000000062 0.000002695 -0.000000068 42 1 -0.000000496 -0.000004517 0.000002914 43 1 0.000000515 -0.000003496 -0.000001608 44 1 -0.000001559 0.000000373 0.000006316 45 1 0.000000348 -0.000001446 -0.000001245 46 1 0.000000015 0.000003114 -0.000000338 47 1 0.000000075 0.000000701 -0.000000404 48 1 -0.000000272 0.000005291 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000067 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= -2.09D-11 DEPred=-1.51D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.27131046D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004507 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00001 -0.00001 -0.80445 D7 1.31890 0.00000 0.00000 -0.00001 -0.00001 1.31889 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02609 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00001 0.00001 -1.01362 D11 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-0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.057030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575579 2.602844 2 9 0 -3.555521 -0.939212 1.736259 3 9 0 -6.925955 -0.954100 -1.501485 4 8 0 -0.782206 0.310150 -1.217507 5 7 0 -2.177677 1.986195 0.806244 6 7 0 1.561677 -1.046283 0.238706 7 7 0 -1.968596 2.726229 -0.303376 8 7 0 -3.789749 3.459416 0.799849 9 7 0 8.652826 0.785352 -1.743776 10 6 0 -1.501968 -0.187013 -0.117408 11 6 0 -0.865042 -1.549566 0.272166 12 6 0 -1.372003 0.812384 1.051570 13 6 0 -2.968246 -0.396563 -0.486174 14 6 0 -0.773318 -2.476901 -0.936305 15 6 0 0.490033 -1.368812 0.889338 16 6 0 -3.929120 -0.765155 0.447851 17 6 0 -3.408111 -0.224603 -1.795767 18 6 0 2.653998 -0.937594 1.067522 19 6 0 -5.261119 -0.958825 0.142346 20 6 0 -4.735914 -0.409043 -2.155709 21 6 0 -3.272580 2.426759 1.439590 22 6 0 2.394062 -1.187709 2.387595 23 6 0 -5.639507 -0.773212 -1.175265 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960328 3.596861 -0.258781 26 6 0 5.119906 -0.547945 1.251942 27 6 0 4.023284 -0.240705 -0.870669 28 6 0 6.329638 -0.198257 0.684512 29 6 0 5.228553 0.109700 -1.449174 30 6 0 6.390557 0.133351 -0.673022 31 6 0 7.638653 0.493256 -1.263967 32 1 0 -1.521596 -1.989182 1.023945 33 1 0 -0.327899 1.109802 1.131725 34 1 0 -1.694877 0.379519 1.993346 35 1 0 -0.095306 -2.053731 -1.672949 36 1 0 -1.753096 -2.610030 -1.391978 37 1 0 -0.396274 -3.451812 -0.632677 38 1 0 -1.016359 1.248828 -1.307189 39 1 0 -2.679272 0.054728 -2.541712 40 1 0 -5.972490 -1.239963 0.903171 41 1 0 -5.070490 -0.274780 -3.173320 42 1 0 -3.641631 1.975381 2.345290 43 1 0 3.068411 -1.165612 3.226094 44 1 0 -3.080742 4.355182 -1.013998 45 1 0 5.090446 -0.809589 2.300161 46 1 0 3.118803 -0.260873 -1.459970 47 1 0 7.229056 -0.182717 1.282664 48 1 0 5.277297 0.366062 -2.497569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719013 4.673653 0.000000 4 O 4.524672 4.239919 6.278903 0.000000 5 N 4.943222 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074778 4.847762 7 N 5.856291 4.484853 6.289332 2.842639 1.350046 8 N 7.009560 4.503293 5.883115 4.799261 2.183849 9 N 9.330413 12.811264 15.677462 9.461639 11.191265 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546209 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953802 4.153040 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207227 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653486 19 C 6.516559 2.334526 2.339633 4.849759 4.315266 20 C 7.348904 4.101441 2.349761 4.126653 4.588563 21 C 5.786578 3.390844 5.781633 4.212144 1.339416 22 C 1.711089 5.990285 10.101595 5.032795 5.785770 23 C 7.458874 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617699 11.062509 5.106283 6.648263 25 C 6.974694 4.991031 6.162934 4.057811 2.083522 26 C 4.695918 8.697740 12.363215 6.455187 7.737909 27 C 4.961599 8.045015 10.990573 4.849379 6.798753 28 C 6.066680 9.968528 13.455877 7.379329 8.784138 29 C 6.276377 9.402508 12.201085 6.018562 7.966203 30 C 6.750103 10.289775 13.386500 7.195572 8.890214 31 C 8.173335 11.677450 14.638274 8.422978 10.142730 32 H 2.790246 2.397223 6.054443 3.295107 4.035030 33 H 3.243303 3.870589 7.397826 2.522841 2.072603 34 H 3.182718 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983768 6.920719 2.503436 5.177226 36 H 4.821987 3.978220 5.432547 3.082291 5.112507 37 H 3.909388 4.680369 7.044865 3.826661 5.900493 38 H 5.133771 4.527409 6.309831 0.971590 2.521700 39 H 6.389511 4.478477 4.487106 2.327578 3.897560 40 H 6.933890 2.574146 2.602534 5.817145 4.981776 41 H 8.296690 5.180789 2.588292 4.749392 5.414546 42 H 5.646879 2.978789 5.845197 4.862389 2.124133 43 H 2.443595 6.793183 11.058123 6.062237 6.581110 44 H 7.928732 5.984976 6.573567 4.656926 3.121042 45 H 4.426277 8.665306 12.604257 6.936559 7.929301 46 H 4.887393 7.431192 10.068736 3.950029 6.183667 47 H 6.765477 10.820588 14.446829 8.406789 9.665288 48 H 7.096329 9.881685 12.314803 6.193486 8.313643 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892949 12.978378 0.000000 10 C 3.201731 2.956232 4.401335 10.330072 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566774 2.419629 3.593833 10.407300 1.543437 13 C 4.633334 3.283984 4.146962 11.748523 1.526391 14 C 2.979852 5.376045 6.881348 10.007321 2.538723 15 C 1.294515 4.923087 6.452621 8.843354 2.525520 16 C 5.501966 4.074035 4.241500 12.865172 2.558288 17 C 5.432590 3.606500 4.522705 12.103260 2.540017 18 C 1.375469 6.055687 7.805589 6.845281 4.386284 19 C 6.824037 4.961755 4.702988 14.149116 3.846347 20 C 6.767492 4.573743 4.959387 13.448220 3.829148 21 C 6.072411 2.197269 1.320270 12.451639 3.520101 22 C 2.308807 6.449265 7.896595 7.754568 4.738721 23 C 7.343768 5.146054 5.023725 14.388297 4.310675 24 C 2.447194 6.821751 8.732764 5.378979 5.498713 25 C 6.500370 1.320424 1.351861 12.040561 4.057647 26 C 3.733093 7.961538 9.779841 4.820117 6.771603 27 C 2.817655 6.710227 8.804829 4.821593 5.576620 28 C 4.863265 8.853770 10.760756 3.501609 7.872563 29 C 4.198954 7.743257 9.879700 3.502704 6.867427 30 C 5.053797 8.759857 10.810675 2.586403 7.918540 31 C 6.446537 9.910002 11.986067 1.159346 9.237332 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002779 2.713713 4.197051 9.435421 2.149535 34 H 3.964444 3.294982 3.911354 11.009347 2.193959 35 H 2.723044 5.313470 7.082261 9.197565 2.807675 36 H 4.011502 5.450427 6.766848 10.951510 2.749291 37 H 3.221716 6.383482 7.831531 10.053572 3.485251 38 H 3.782010 2.024132 4.125288 9.690127 1.926924 39 H 5.189278 3.556983 4.898070 11.383627 2.705870 40 H 7.565891 5.763472 5.182586 15.000270 4.704876 41 H 7.498186 5.183087 5.600945 13.838240 4.699006 42 H 6.375152 3.221530 2.147717 13.011160 3.913948 43 H 3.347980 7.278395 8.620436 7.726031 5.746740 44 H 7.231677 2.096506 2.143625 12.286287 4.891619 45 H 4.093633 8.313272 9.966604 5.620303 7.049266 46 H 2.434545 6.011831 8.165502 5.639197 4.812426 47 H 5.827073 9.776211 11.615176 3.481899 8.842568 48 H 4.825738 7.930185 10.131788 3.483992 7.206212 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847734 4.481989 17 C 3.535403 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792732 2.523679 3.431083 5.994754 5.372745 22 C 3.902273 4.468622 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528302 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635928 8.274187 6.575666 4.716040 27 C 5.187959 5.823498 7.003829 5.292662 4.105377 28 C 7.332086 7.776337 9.373392 7.633561 5.959291 29 C 6.545844 7.093295 8.268687 6.555608 5.487095 30 C 7.507949 7.980767 9.375655 7.629143 6.285988 31 C 8.879507 9.308893 10.672537 8.926950 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942929 2.859629 3.754564 6.230482 5.511267 43 H 4.934082 5.325252 7.128365 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778866 8.536789 6.902055 4.844270 46 H 4.531229 5.256145 6.165943 4.509280 3.695567 47 H 8.270659 8.661516 10.351787 8.615399 6.853902 48 H 7.004954 7.550417 8.521519 6.865124 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185167 6.825074 4.135131 4.807213 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711514 1.466544 9.225508 9.080091 25 C 4.523833 4.143238 7.337644 5.119455 4.774757 26 C 9.087278 9.062017 2.503306 10.448240 10.429217 27 C 8.078012 7.488772 2.473294 9.367072 8.854559 28 C 10.277135 10.048694 3.768772 11.628331 11.426186 29 C 9.392926 8.650079 3.749522 10.663391 10.002944 30 C 10.419184 9.869275 4.258906 11.731122 11.237923 31 C 11.761262 11.082830 5.685944 13.057197 12.439423 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617687 5.440106 5.704797 34 H 2.947995 4.202084 4.637311 4.235026 5.204267 35 H 4.566876 3.786222 4.039135 5.583883 4.947050 36 H 3.394645 2.931277 5.316827 4.169755 3.784816 37 H 4.568005 4.564956 4.303037 5.521084 5.514576 38 H 3.952274 2.851348 4.887865 4.999287 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345663 4.694978 7.053585 4.010645 5.209791 43 H 7.539525 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657549 8.076723 5.859168 5.171164 45 H 9.207909 9.452212 2.733507 10.575128 10.796877 46 H 7.318968 6.535647 2.657482 8.560237 7.886861 47 H 11.204510 11.073745 4.641905 12.566111 12.451271 48 H 9.732074 8.733712 4.614227 10.944528 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762313 8.797954 0.000000 24 C 7.878611 2.532867 9.734281 0.000000 25 C 2.085930 7.652770 5.207253 8.105143 0.000000 26 C 8.906059 3.021462 11.032092 1.398743 9.206078 27 C 8.104461 3.763970 9.682245 1.398495 7.992005 28 C 9.983158 4.400940 12.126408 2.417226 10.079494 29 C 9.272701 4.943522 10.907305 2.417659 8.979705 30 C 10.153771 5.204282 12.074623 2.792577 9.980307 31 C 11.406255 6.607972 13.338716 4.219634 11.089687 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776881 6.089427 4.642050 3.879259 34 H 2.643290 4.396709 5.189315 5.919764 4.126103 35 H 6.313300 4.840967 5.711881 4.818366 6.491333 36 H 5.974600 5.788530 4.304074 6.340345 6.423942 37 H 6.864767 4.694058 5.912765 5.331799 7.509858 38 H 3.744709 5.587407 5.047727 5.585484 3.223574 39 H 4.672185 7.181952 3.363874 7.314776 4.223443 40 H 4.584987 8.497378 2.156068 9.953552 5.815335 41 H 5.640012 9.352901 2.136455 9.738880 5.285539 42 H 1.077141 6.814434 4.892911 8.220910 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501056 5.733560 8.715859 1.076988 45 H 9.008592 2.724171 11.278821 2.156087 9.527851 46 H 7.515356 4.023436 8.777900 2.138731 7.299369 47 H 10.822123 5.060440 13.114496 3.397067 10.976557 48 H 9.635771 5.881503 11.055453 3.397677 9.127360 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060057 7.489068 8.365824 33 H 5.695714 4.976569 6.799545 6.207689 7.024828 34 H 6.917452 6.425311 8.151056 7.736771 8.517297 35 H 6.166102 4.570941 7.090861 5.750998 6.917340 36 H 7.647264 6.265144 8.686716 7.492905 8.623346 37 H 6.512486 5.468121 7.586732 6.707438 7.675682 38 H 6.887039 5.273259 7.747555 6.349544 7.517238 39 H 8.693803 6.914039 9.572513 7.983130 9.260669 40 H 11.119433 10.201006 12.348090 11.524691 12.538553 41 H 11.113134 9.380837 12.035434 10.449441 11.737703 42 H 9.182980 8.602578 10.339686 9.826438 10.637108 43 H 2.913318 4.307052 4.246294 5.305729 5.284606 44 H 9.819662 8.462263 10.591223 9.341193 10.375241 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341787 3.322685 0.000000 34 H 9.886243 2.565250 1.773227 0.000000 35 H 8.152823 3.051509 4.234174 4.681992 0.000000 36 H 9.892002 2.505139 4.715655 4.516769 1.771068 37 H 8.973413 2.479925 4.891432 4.823014 1.768440 38 H 8.688037 4.021711 2.538032 3.479888 3.448045 39 H 10.405985 4.269858 4.487346 4.652018 3.446336 40 H 13.891139 4.515127 6.118418 4.702040 6.468378 41 H 12.874697 5.757678 6.553064 6.206232 5.492563 42 H 11.936006 4.685965 3.633564 2.541750 6.704954 43 H 6.618127 5.157121 4.593344 5.157132 5.899023 44 H 11.396595 6.843618 4.766001 5.174035 7.100789 45 H 4.570970 6.836612 5.865813 6.895558 6.650226 46 H 4.586521 5.539873 4.524973 5.958776 3.686488 47 H 2.666466 8.938913 7.668178 8.969825 8.116811 48 H 2.667199 8.010816 6.718864 8.293353 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046412 4.599165 2.390649 0.000000 40 H 4.994806 6.192358 5.970176 4.938494 0.000000 41 H 4.430766 6.196507 4.715910 2.495081 4.285203 42 H 6.209648 6.989639 4.556373 5.338336 4.225050 43 H 6.830802 5.667527 6.562433 8.233631 9.334849 44 H 7.100682 8.264438 3.741266 4.581375 6.583570 45 H 7.981700 6.759214 7.385332 9.195613 11.159093 46 H 5.409118 4.818950 4.404782 5.906559 9.444293 47 H 9.681147 8.514763 8.760339 10.623428 13.249250 48 H 7.714005 7.088258 6.465786 7.962781 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128615 0.000000 43 H 10.391718 7.460986 0.000000 44 H 5.482547 4.154861 9.288144 0.000000 45 H 11.553772 9.165547 2.252272 10.218944 0.000000 46 H 8.366617 8.073679 4.772870 7.742170 4.281011 47 H 13.082168 11.133661 4.696165 11.496048 2.449882 48 H 10.389611 10.275722 6.323410 9.379279 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938332614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540092163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1329 227. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000552 -0.000003475 -0.000002281 2 9 0.000000351 -0.000003690 -0.000000857 3 9 0.000000075 -0.000000312 -0.000000983 4 8 -0.000000207 0.000001671 0.000000496 5 7 -0.000000518 -0.000002071 0.000002959 6 7 0.000000420 0.000000158 -0.000001226 7 7 -0.000001131 -0.000000083 0.000004170 8 7 -0.000001051 -0.000002079 0.000004900 9 7 -0.000000548 0.000005487 0.000000917 10 6 -0.000000245 -0.000000657 0.000000253 11 6 0.000000571 -0.000000630 -0.000002023 12 6 -0.000000184 -0.000002086 0.000001350 13 6 0.000000227 -0.000000274 -0.000000594 14 6 0.000000769 0.000001109 -0.000003169 15 6 0.000000503 -0.000001048 -0.000001753 16 6 0.000000368 -0.000001881 -0.000000813 17 6 0.000000016 0.000001342 0.000000083 18 6 0.000000422 -0.000000552 -0.000001292 19 6 -0.000000096 -0.000002066 -0.000001197 20 6 -0.000000049 0.000001350 -0.000000186 21 6 -0.000000681 -0.000003309 0.000003506 22 6 0.000000506 -0.000002487 -0.000001672 23 6 0.000000584 -0.000000254 -0.000000510 24 6 0.000000084 0.000000634 -0.000000896 25 6 -0.000001473 -0.000000784 0.000005298 26 6 0.000000194 0.000000018 -0.000000997 27 6 -0.000000122 0.000002576 -0.000000121 28 6 -0.000000070 0.000001185 -0.000000377 29 6 -0.000000119 0.000003847 0.000000115 30 6 -0.000000165 0.000003174 0.000000145 31 6 0.000000183 0.000004381 0.000000368 32 1 0.000000742 -0.000001991 -0.000002555 33 1 -0.000000347 -0.000001719 0.000001641 34 1 -0.000000104 -0.000003368 0.000000807 35 1 0.000000585 0.000002329 -0.000002743 36 1 0.000000766 0.000001318 -0.000003475 37 1 0.000001148 0.000000741 -0.000004697 38 1 -0.000000463 0.000001509 0.000001911 39 1 -0.000000171 0.000002609 0.000000324 40 1 0.000000493 -0.000003331 -0.000001311 41 1 -0.000000088 0.000002693 0.000000019 42 1 -0.000000757 -0.000004590 0.000003237 43 1 0.000000491 -0.000003431 -0.000001639 44 1 -0.000001611 0.000000330 0.000006457 45 1 0.000000337 -0.000001491 -0.000001166 46 1 -0.000000029 0.000003134 -0.000000372 47 1 0.000000100 0.000000699 -0.000000434 48 1 -0.000000257 0.000005367 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006457 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000077 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= 7.73D-12 DEPred=-2.06D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.97705643D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005114 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.651289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575619 2.602850 2 9 0 -3.555523 -0.939180 1.736271 3 9 0 -6.925959 -0.954078 -1.501471 4 8 0 -0.782201 0.310116 -1.217514 5 7 0 -2.177647 1.986195 0.806218 6 7 0 1.561670 -1.046296 0.238716 7 7 0 -1.968552 2.726218 -0.303408 8 7 0 -3.789707 3.459429 0.799798 9 7 0 8.652788 0.785442 -1.743772 10 6 0 -1.501964 -0.187031 -0.117408 11 6 0 -0.865048 -1.549585 0.272179 12 6 0 -1.371986 0.812377 1.051559 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773334 -2.476934 -0.936282 15 6 0 0.490028 -1.368834 0.889348 16 6 0 -3.929121 -0.765137 0.447861 17 6 0 -3.408108 -0.224625 -1.795766 18 6 0 2.653993 -0.937613 1.067529 19 6 0 -5.261124 -0.958798 0.142360 20 6 0 -4.735913 -0.409056 -2.155703 21 6 0 -3.272551 2.426773 1.439552 22 6 0 2.394061 -1.187742 2.387601 23 6 0 -5.639509 -0.773200 -1.175253 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960278 3.596857 -0.258828 26 6 0 5.119910 -0.548013 1.251928 27 6 0 4.023252 -0.240621 -0.870642 28 6 0 6.329636 -0.198303 0.684498 29 6 0 5.228515 0.109807 -1.449147 30 6 0 6.390533 0.133393 -0.673016 31 6 0 7.638623 0.493322 -1.263961 32 1 0 -1.521604 -1.989189 1.023964 33 1 0 -0.327878 1.109784 1.131705 34 1 0 -1.694863 0.379528 1.993341 35 1 0 -0.095330 -2.053770 -1.672937 36 1 0 -1.753116 -2.610069 -1.391944 37 1 0 -0.396287 -3.451841 -0.632647 38 1 0 -1.016341 1.248797 -1.307202 39 1 0 -2.679266 0.054685 -2.541715 40 1 0 -5.972496 -1.239916 0.903191 41 1 0 -5.070490 -0.274804 -3.173316 42 1 0 -3.641613 1.975407 2.345253 43 1 0 3.068412 -1.165644 3.226098 44 1 0 -3.080681 4.355173 -1.014052 45 1 0 5.090466 -0.809729 2.300129 46 1 0 3.118759 -0.260739 -1.459928 47 1 0 7.229066 -0.182814 1.282634 48 1 0 5.277242 0.366237 -2.497526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429469 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332899 8.664676 3.074766 4.847737 7 N 5.856311 4.484853 6.289342 2.842635 1.350046 8 N 7.009587 4.503286 5.883109 4.799252 2.183849 9 N 9.330414 12.811240 15.677436 9.461601 11.191183 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363436 2.801217 4.992786 15 C 1.744154 4.155522 7.802878 2.979313 4.287146 16 C 5.207237 1.352726 3.580033 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311111 5.653466 19 C 6.516568 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786605 3.390833 5.781623 4.212135 1.339416 22 C 1.711089 5.990289 10.101597 5.032799 5.785772 23 C 7.458879 3.584344 1.339437 4.976827 4.850255 24 C 3.972556 7.617690 11.062500 5.106266 6.648224 25 C 6.974717 4.991028 6.162938 4.057803 2.083522 26 C 4.695920 8.697743 12.363214 6.455187 7.737907 27 C 4.961596 8.044986 10.990550 4.849330 6.798655 28 C 6.066682 9.968525 13.455871 7.379320 8.784117 29 C 6.276375 9.402477 12.201059 6.018511 7.966099 30 C 6.750103 10.289757 13.386482 7.195542 8.890148 31 C 8.173336 11.677429 14.638253 8.422944 10.142656 32 H 2.790240 2.397233 6.054447 3.295109 4.035032 33 H 3.243327 3.870587 7.397826 2.522837 2.072603 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383061 4.983768 6.920710 2.503429 5.177216 36 H 4.821975 3.978225 5.432551 3.082301 5.112512 37 H 3.909367 4.680386 7.044878 3.826659 5.900493 38 H 5.133784 4.527407 6.309833 0.971590 2.521692 39 H 6.389515 4.478478 4.487105 2.327576 3.897564 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588290 4.749391 5.414549 42 H 5.646910 2.978772 5.845178 4.862381 2.124134 43 H 2.443596 6.793187 11.058126 6.062242 6.581113 44 H 7.928754 5.984975 6.573575 4.656919 3.121043 45 H 4.426281 8.665323 12.604264 6.936575 7.929340 46 H 4.887387 7.431151 10.068704 3.949952 6.183530 47 H 6.765480 10.820592 14.446827 8.406789 9.665289 48 H 7.096325 9.881644 12.314767 6.193418 8.313505 6 7 8 9 10 6 N 0.000000 7 N 5.195020 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587455 10.892848 12.978275 0.000000 10 C 3.201720 2.956235 4.401331 10.330041 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407242 1.543436 13 C 4.633327 3.283991 4.146957 11.748493 1.526391 14 C 2.979864 5.376045 6.881343 10.007343 2.538722 15 C 1.294515 4.923082 6.452618 8.843352 2.525519 16 C 5.501961 4.074040 4.241493 12.865146 2.558287 17 C 5.432582 3.606512 4.522701 12.103229 2.540016 18 C 1.375468 6.055663 7.805570 6.845281 4.386277 19 C 6.824035 4.961762 4.702980 14.149092 3.846347 20 C 6.767486 4.573754 4.959382 13.448191 3.829147 21 C 6.072388 2.197268 1.320271 12.451555 3.520096 22 C 2.308807 6.449264 7.896601 7.754570 4.738723 23 C 7.343764 5.146063 5.023718 14.388271 4.310674 24 C 2.447192 6.821704 8.732721 5.378979 5.498698 25 C 6.500341 1.320424 1.351860 12.040449 4.057646 26 C 3.733089 7.961530 9.779841 4.820119 6.771602 27 C 2.817654 6.710112 8.804718 4.821594 5.576579 28 C 4.863262 8.853740 10.760734 3.501611 7.872556 29 C 4.198953 7.743133 9.879577 3.502704 6.867385 30 C 5.053795 8.759775 10.810596 2.586403 7.918515 31 C 6.446536 9.909910 11.985976 1.159346 9.237304 32 H 3.318469 4.919018 5.906097 10.903082 2.133281 33 H 3.002749 2.713710 4.197053 9.435355 2.149533 34 H 3.964428 3.294983 3.911356 11.009298 2.193960 35 H 2.723062 5.313460 7.082246 9.197593 2.807668 36 H 4.011514 5.450438 6.766848 10.951535 2.749296 37 H 3.221725 6.383481 7.831530 10.053602 3.485251 38 H 3.781990 2.024125 4.125276 9.690064 1.926925 39 H 5.189267 3.556996 4.898068 11.383592 2.705870 40 H 7.565889 5.763477 5.182577 15.000247 4.704875 41 H 7.498180 5.183099 5.600940 13.838210 4.699006 42 H 6.375135 3.221530 2.147717 13.011089 3.913942 43 H 3.347980 7.278394 8.620443 7.726034 5.746743 44 H 7.231647 2.096506 2.143624 12.286162 4.891619 45 H 4.093628 8.313307 9.966653 5.620306 7.049281 46 H 2.434546 6.011671 8.165348 5.639197 4.812366 47 H 5.827070 9.776205 11.615180 3.481902 8.842568 48 H 4.825738 7.930019 10.131621 3.483991 7.206157 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389901 5.858007 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431075 5.994748 5.372742 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528271 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146769 6.635927 8.274185 6.575662 4.716038 27 C 5.187957 5.823423 7.003795 5.292697 4.105374 28 C 7.332083 7.776323 9.373384 7.633562 5.959289 29 C 6.545842 7.093218 8.268651 6.555643 5.487093 30 C 7.507947 7.980720 9.375632 7.629162 6.285986 31 C 8.879505 9.308840 10.672511 8.926971 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008209 35 H 2.151777 4.155421 3.522550 1.086930 2.716079 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734430 39 H 3.712556 3.898037 2.124242 3.552335 4.882932 40 H 5.155589 5.039704 3.415712 5.652005 6.463825 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942926 2.859631 3.754552 6.230476 5.511268 43 H 4.934082 5.325254 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009790 45 H 6.334676 6.778897 8.536800 6.902035 4.844268 46 H 4.531228 5.256038 6.165894 4.509336 3.695564 47 H 8.270656 8.661518 10.351786 8.615392 6.853900 48 H 7.004953 7.550316 8.521470 6.865171 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406292 4.185160 6.825057 4.135120 4.807204 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711501 1.466544 9.225500 9.080080 25 C 4.523833 4.143242 7.337621 5.119456 4.774762 26 C 9.087279 9.062014 2.503305 10.448241 10.429214 27 C 8.077983 7.488739 2.473292 9.367048 8.854531 28 C 10.277130 10.048684 3.768772 11.628326 11.426177 29 C 9.392895 8.650043 3.749521 10.663364 10.002913 30 C 10.419165 9.869251 4.258906 11.731105 11.237901 31 C 11.761240 11.082803 5.685944 13.057177 12.439398 32 H 2.761582 3.824063 4.306196 3.977806 4.789456 33 H 4.117272 4.454049 3.617666 5.440106 5.704796 34 H 2.947996 4.202088 4.637298 4.235028 5.204269 35 H 4.566872 3.786206 4.039151 5.583878 4.947035 36 H 3.394651 2.931281 5.316835 4.169760 3.784820 37 H 4.568019 4.564957 4.303039 5.521100 5.514581 38 H 3.952274 2.851353 4.887851 4.999289 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345645 4.694966 7.053575 4.010624 5.209776 43 H 7.539528 8.249239 2.209788 8.884447 9.510190 44 H 5.392089 4.657557 8.076698 5.859173 5.171174 45 H 9.207923 9.452220 2.733506 10.575140 10.796884 46 H 7.318927 6.535601 2.657480 8.560201 7.886822 47 H 11.204512 11.073741 4.641905 12.566113 12.451267 48 H 9.732032 8.733664 4.614226 10.944490 10.048940 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762302 8.797955 0.000000 24 C 7.878575 2.532867 9.734272 0.000000 25 C 2.085930 7.652772 5.207256 8.105095 0.000000 26 C 8.906062 3.021466 11.032090 1.398743 9.206072 27 C 8.104364 3.763967 9.682219 1.398494 7.991886 28 C 9.983142 4.400943 12.126401 2.417226 10.079465 29 C 9.272595 4.943520 10.907276 2.417659 8.979572 30 C 10.153705 5.204283 12.074604 2.792577 9.980221 31 C 11.406179 6.607973 13.338693 4.219634 11.089586 32 H 4.768568 4.223063 4.824140 5.677384 5.909251 33 H 3.240421 3.776884 6.089426 4.642011 3.879258 34 H 2.643292 4.396712 5.189316 5.919739 4.126105 35 H 6.313286 4.840975 5.711871 4.818386 6.491319 36 H 5.974598 5.788528 4.304078 6.340358 6.423949 37 H 6.864765 4.694048 5.912776 5.331810 7.509856 38 H 3.744698 5.587408 5.047729 5.585455 3.223565 39 H 4.672180 7.181952 3.363874 7.314761 4.223449 40 H 4.584975 8.497381 2.156069 9.953544 5.815335 41 H 5.640004 9.352902 2.136454 9.738869 5.285545 42 H 1.077141 6.814446 4.892892 8.220883 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733568 8.715808 1.076988 45 H 9.008639 2.724178 11.278829 2.156086 9.527893 46 H 7.515220 4.023431 8.777865 2.138730 7.299204 47 H 10.822131 5.060444 13.114495 3.397066 10.976554 48 H 9.635629 5.881500 11.055414 3.397676 9.127180 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709177 3.710025 2.447097 2.447448 1.427058 32 H 6.799902 6.114936 8.060054 7.489070 8.365824 33 H 5.695712 4.976476 6.799527 6.207596 7.024770 34 H 6.917453 6.425248 8.151045 7.736706 8.517257 35 H 6.166106 4.570985 7.090870 5.751041 6.917365 36 H 7.647262 6.265179 8.686720 7.492941 8.623367 37 H 6.512470 5.468171 7.586726 6.707488 7.675705 38 H 6.887034 5.273181 7.747538 6.349462 7.517187 39 H 8.693798 6.914003 9.572501 7.983091 9.260642 40 H 11.119434 10.200983 12.348086 11.524664 12.538537 41 H 11.113130 9.380811 12.035424 10.449410 11.737682 42 H 9.182989 8.602495 10.339678 9.826348 10.637054 43 H 2.913325 4.307049 4.246300 5.305727 5.284607 44 H 9.819653 8.462136 10.591189 9.341048 10.375145 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341725 3.322683 0.000000 34 H 9.886198 2.565255 1.773228 0.000000 35 H 8.152850 3.051509 4.234167 4.681991 0.000000 36 H 9.892026 2.505135 4.715656 4.516773 1.771068 37 H 8.973441 2.479930 4.891425 4.823018 1.768440 38 H 8.687981 4.021713 2.538025 3.479885 3.448038 39 H 10.405955 4.269856 4.487346 4.652022 3.446315 40 H 13.891120 4.515134 6.118417 4.702040 6.468375 41 H 12.874673 5.757678 6.553064 6.206235 5.492547 42 H 11.935943 4.685964 3.633572 2.541753 6.704942 43 H 6.618129 5.157119 4.593348 5.157135 5.899032 44 H 11.396483 6.843622 4.765999 5.174037 7.100775 45 H 4.570972 6.836607 5.865850 6.895588 6.650216 46 H 4.586522 5.539876 4.524842 5.958687 3.686556 47 H 2.666467 8.938910 7.668180 8.969829 8.116812 48 H 2.667200 8.010820 6.718746 8.293269 5.949866 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789101 0.000000 39 H 3.046414 4.599159 2.390658 0.000000 40 H 4.994810 6.192376 5.970176 4.938495 0.000000 41 H 4.430769 6.196510 4.715916 2.495081 4.285203 42 H 6.209642 6.989639 4.556363 5.338328 4.225028 43 H 6.830799 5.667517 6.562434 8.233631 9.334851 44 H 7.100692 8.264437 3.741258 4.581384 6.583573 45 H 7.981682 6.759171 7.385354 9.195619 11.159105 46 H 5.409171 4.819032 4.404665 5.906509 9.444259 47 H 9.681143 8.514742 8.760336 10.623422 13.249252 48 H 7.714055 7.088330 6.465676 7.962728 11.861754 41 42 43 44 45 41 H 0.000000 42 H 6.128600 0.000000 43 H 10.391719 7.461001 0.000000 44 H 5.482558 4.154860 9.288146 0.000000 45 H 11.553777 9.165600 2.252287 10.218985 0.000000 46 H 8.366581 8.073561 4.772864 7.741996 4.281010 47 H 13.082164 11.133676 4.696173 11.496042 2.449883 48 H 10.389570 10.275598 6.323406 9.379082 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953937734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555697120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3278 552. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000697 -0.000003307 -0.000001889 2 9 0.000000379 -0.000003640 -0.000001222 3 9 0.000000408 -0.000000271 -0.000000812 4 8 -0.000000176 0.000001164 0.000000737 5 7 -0.000000904 -0.000001681 0.000003112 6 7 0.000000252 0.000000247 -0.000001578 7 7 -0.000000813 -0.000000451 0.000003892 8 7 -0.000001365 -0.000002862 0.000005454 9 7 -0.000000201 0.000005375 0.000000841 10 6 0.000000332 -0.000000020 -0.000000407 11 6 0.000000443 -0.000000751 -0.000001967 12 6 -0.000000370 -0.000001809 0.000001328 13 6 -0.000000084 -0.000000432 0.000000064 14 6 0.000000796 0.000000969 -0.000003444 15 6 0.000000442 -0.000001113 -0.000001844 16 6 0.000000115 -0.000002117 -0.000000699 17 6 -0.000000089 0.000001332 -0.000000158 18 6 0.000000232 -0.000000608 -0.000001278 19 6 0.000000755 -0.000001973 -0.000000736 20 6 0.000000088 0.000001418 -0.000000284 21 6 -0.000000966 -0.000002959 0.000003881 22 6 0.000000442 -0.000002568 -0.000001568 23 6 -0.000000272 -0.000000364 -0.000000918 24 6 0.000000301 0.000000738 -0.000000750 25 6 -0.000001088 -0.000000526 0.000005340 26 6 0.000000215 0.000000005 -0.000000669 27 6 0.000000163 0.000002646 -0.000000633 28 6 0.000000210 0.000001271 -0.000000418 29 6 -0.000000162 0.000003827 0.000000024 30 6 -0.000000068 0.000003122 -0.000000031 31 6 -0.000000724 0.000004459 0.000000659 32 1 0.000000643 -0.000001936 -0.000002611 33 1 -0.000000398 -0.000001685 0.000001794 34 1 -0.000000060 -0.000003403 0.000000681 35 1 0.000000626 0.000002290 -0.000002722 36 1 0.000000857 0.000001371 -0.000003409 37 1 0.000001114 0.000000755 -0.000004664 38 1 -0.000000591 0.000001449 0.000001966 39 1 -0.000000150 0.000002665 0.000000343 40 1 0.000000364 -0.000003341 -0.000001381 41 1 -0.000000058 0.000002695 -0.000000082 42 1 -0.000000461 -0.000004507 0.000002870 43 1 0.000000520 -0.000003507 -0.000001602 44 1 -0.000001555 0.000000381 0.000006293 45 1 0.000000350 -0.000001440 -0.000001256 46 1 0.000000020 0.000003112 -0.000000336 47 1 0.000000067 0.000000700 -0.000000401 48 1 -0.000000276 0.000005280 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000088 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= -5.00D-12 DEPred=-2.65D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-9.27796327D-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: 0.46285 0.53715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002761 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 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-0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 -0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 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 0.000028 0.000004 NO Predicted change in Energy=-2.543529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575597 2.602847 2 9 0 -3.555522 -0.939197 1.736265 3 9 0 -6.925957 -0.954090 -1.501479 4 8 0 -0.782204 0.310134 -1.217510 5 7 0 -2.177664 1.986195 0.806232 6 7 0 1.561674 -1.046289 0.238711 7 7 0 -1.968576 2.726224 -0.303391 8 7 0 -3.789730 3.459422 0.799825 9 7 0 8.652808 0.785393 -1.743774 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865044 -1.549575 0.272172 12 6 0 -1.371996 0.812381 1.051565 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773325 -2.476916 -0.936295 15 6 0 0.490031 -1.368822 0.889342 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408110 -0.224613 -1.795767 18 6 0 2.653996 -0.937603 1.067525 19 6 0 -5.261121 -0.958813 0.142353 20 6 0 -4.735914 -0.409049 -2.155706 21 6 0 -3.272567 2.426765 1.439572 22 6 0 2.394061 -1.187724 2.387598 23 6 0 -5.639508 -0.773207 -1.175259 24 6 0 3.949910 -0.572971 0.485802 25 6 0 -2.960305 3.596859 -0.258802 26 6 0 5.119908 -0.547976 1.251935 27 6 0 4.023269 -0.240666 -0.870656 28 6 0 6.329637 -0.198279 0.684505 29 6 0 5.228536 0.109749 -1.449162 30 6 0 6.390546 0.133370 -0.673019 31 6 0 7.638639 0.493286 -1.263965 32 1 0 -1.521600 -1.989185 1.023954 33 1 0 -0.327889 1.109794 1.131716 34 1 0 -1.694870 0.379523 1.993344 35 1 0 -0.095317 -2.053749 -1.672943 36 1 0 -1.753105 -2.610048 -1.391962 37 1 0 -0.396280 -3.451826 -0.632663 38 1 0 -1.016351 1.248814 -1.307195 39 1 0 -2.679270 0.054708 -2.541713 40 1 0 -5.972493 -1.239941 0.903180 41 1 0 -5.070490 -0.274791 -3.173318 42 1 0 -3.641623 1.975393 2.345273 43 1 0 3.068412 -1.165627 3.226096 44 1 0 -3.080714 4.355178 -1.014023 45 1 0 5.090455 -0.809654 2.300146 46 1 0 3.118782 -0.260811 -1.459951 47 1 0 7.229061 -0.182762 1.282650 48 1 0 5.277272 0.366143 -2.497549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943233 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074772 4.847750 7 N 5.856300 4.484853 6.289337 2.842637 1.350046 8 N 7.009572 4.503290 5.883112 4.799257 2.183849 9 N 9.330413 12.811253 15.677450 9.461621 11.191228 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546219 2.881775 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653477 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588563 21 C 5.786590 3.390839 5.781628 4.212140 1.339416 22 C 1.711089 5.990287 10.101596 5.032797 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062505 5.106275 6.648245 25 C 6.974704 4.991030 6.162936 4.057808 2.083522 26 C 4.695919 8.697741 12.363215 6.455187 7.737908 27 C 4.961598 8.045002 10.990563 4.849357 6.798708 28 C 6.066681 9.968527 13.455874 7.379325 8.784128 29 C 6.276376 9.402494 12.201073 6.018538 7.966156 30 C 6.750103 10.289767 13.386492 7.195558 8.890183 31 C 8.173335 11.677441 14.638264 8.422963 10.142697 32 H 2.790243 2.397228 6.054445 3.295108 4.035030 33 H 3.243314 3.870588 7.397826 2.522839 2.072603 34 H 3.182728 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920715 2.503433 5.177222 36 H 4.821981 3.978222 5.432549 3.082296 5.112509 37 H 3.909378 4.680377 7.044871 3.826660 5.900493 38 H 5.133777 4.527408 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487106 2.327577 3.897562 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646894 2.978781 5.845187 4.862385 2.124133 43 H 2.443596 6.793185 11.058124 6.062239 6.581112 44 H 7.928742 5.984975 6.573571 4.656923 3.121043 45 H 4.426279 8.665314 12.604260 6.936567 7.929319 46 H 4.887390 7.431173 10.068721 3.949994 6.183604 47 H 6.765478 10.820590 14.446828 8.406789 9.665289 48 H 7.096327 9.881666 12.314786 6.193455 8.313579 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587457 10.892903 12.978331 0.000000 10 C 3.201726 2.956233 4.401333 10.330058 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566764 2.419630 3.593833 10.407274 1.543436 13 C 4.633331 3.283987 4.146959 11.748509 1.526391 14 C 2.979858 5.376045 6.881346 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074037 4.241496 12.865160 2.558287 17 C 5.432586 3.606506 4.522703 12.103246 2.540017 18 C 1.375469 6.055676 7.805581 6.845281 4.386280 19 C 6.824036 4.961758 4.702984 14.149105 3.846347 20 C 6.767489 4.573748 4.959385 13.448206 3.829148 21 C 6.072401 2.197268 1.320271 12.451601 3.520099 22 C 2.308807 6.449265 7.896598 7.754569 4.738722 23 C 7.343766 5.146058 5.023722 14.388285 4.310675 24 C 2.447193 6.821729 8.732745 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040510 4.057647 26 C 3.733091 7.961535 9.779841 4.820118 6.771603 27 C 2.817654 6.710174 8.804778 4.821594 5.576601 28 C 4.863263 8.853756 10.760747 3.501610 7.872560 29 C 4.198954 7.743200 9.879644 3.502704 6.867408 30 C 5.053796 8.759819 10.810639 2.586403 7.918529 31 C 6.446537 9.909959 11.986026 1.159346 9.237319 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002765 2.713712 4.197052 9.435391 2.149534 34 H 3.964437 3.294982 3.911355 11.009325 2.193959 35 H 2.723052 5.313466 7.082254 9.197578 2.807672 36 H 4.011508 5.450432 6.766848 10.951522 2.749294 37 H 3.221720 6.383482 7.831530 10.053586 3.485251 38 H 3.782001 2.024129 4.125282 9.690098 1.926924 39 H 5.189273 3.556989 4.898069 11.383611 2.705870 40 H 7.565890 5.763474 5.182581 15.000260 4.704876 41 H 7.498183 5.183093 5.600943 13.838226 4.699006 42 H 6.375144 3.221530 2.147717 13.011128 3.913945 43 H 3.347980 7.278394 8.620439 7.726032 5.746742 44 H 7.231663 2.096506 2.143625 12.286230 4.891619 45 H 4.093631 8.313288 9.966627 5.620305 7.049273 46 H 2.434546 6.011757 8.165431 5.639197 4.812399 47 H 5.827072 9.776208 11.615178 3.481900 8.842568 48 H 4.825738 7.930109 10.131711 3.483991 7.206186 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389910 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528288 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635928 8.274186 6.575664 4.716039 27 C 5.187958 5.823463 7.003813 5.292678 4.105376 28 C 7.332085 7.776331 9.373389 7.633561 5.959290 29 C 6.545843 7.093260 8.268671 6.555624 5.487094 30 C 7.507948 7.980746 9.375644 7.629152 6.285987 31 C 8.879506 9.308869 10.672525 8.926960 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511268 43 H 4.934082 5.325253 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778881 8.536794 6.902046 4.844269 46 H 4.531229 5.256096 6.165920 4.509306 3.695565 47 H 8.270658 8.661517 10.351786 8.615396 6.853901 48 H 7.004954 7.550371 8.521497 6.865145 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185164 6.825066 4.135126 4.807209 22 C 6.627503 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523833 4.143240 7.337633 5.119456 4.774760 26 C 9.087278 9.062016 2.503305 10.448241 10.429216 27 C 8.077998 7.488757 2.473293 9.367061 8.854546 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392912 8.650062 3.749522 10.663379 10.002930 30 C 10.419175 9.869264 4.258906 11.731114 11.237913 31 C 11.761252 11.082818 5.685944 13.057187 12.439412 32 H 2.761578 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617677 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786214 4.039142 5.583880 4.947043 36 H 3.394648 2.931279 5.316831 4.169757 3.784818 37 H 4.568011 4.564957 4.303038 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053581 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884445 9.510189 44 H 5.392088 4.657553 8.076711 5.859171 5.171169 45 H 9.207916 9.452215 2.733507 10.575134 10.796880 46 H 7.318949 6.535626 2.657481 8.560220 7.886843 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732055 8.733690 4.614226 10.944511 10.048963 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878595 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207254 8.105121 0.000000 26 C 8.906061 3.021464 11.032091 1.398743 9.206076 27 C 8.104416 3.763968 9.682233 1.398494 7.991950 28 C 9.983151 4.400941 12.126405 2.417226 10.079480 29 C 9.272653 4.943521 10.907291 2.417659 8.979644 30 C 10.153741 5.204282 12.074615 2.792577 9.980268 31 C 11.406220 6.607972 13.338705 4.219634 11.089641 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642033 3.879259 34 H 2.643291 4.396711 5.189315 5.919753 4.126104 35 H 6.313293 4.840971 5.711876 4.818375 6.491326 36 H 5.974599 5.788529 4.304076 6.340351 6.423945 37 H 6.864766 4.694053 5.912770 5.331804 7.509857 38 H 3.744704 5.587407 5.047728 5.585471 3.223570 39 H 4.672183 7.181952 3.363874 7.314769 4.223446 40 H 4.584981 8.497379 2.156068 9.953549 5.815335 41 H 5.640008 9.352901 2.136455 9.738875 5.285542 42 H 1.077141 6.814439 4.892902 8.220898 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733564 8.715836 1.076988 45 H 9.008614 2.724174 11.278824 2.156086 9.527870 46 H 7.515294 4.023433 8.777884 2.138731 7.299293 47 H 10.822127 5.060442 13.114496 3.397067 10.976556 48 H 9.635706 5.881502 11.055435 3.397677 9.127277 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695713 4.976526 6.799537 6.207646 7.024802 34 H 6.917452 6.425282 8.151051 7.736742 8.517279 35 H 6.166104 4.570961 7.090865 5.751018 6.917352 36 H 7.647263 6.265160 8.686718 7.492922 8.623356 37 H 6.512479 5.468144 7.586729 6.707461 7.675693 38 H 6.887037 5.273223 7.747547 6.349506 7.517214 39 H 8.693801 6.914022 9.572507 7.983112 9.260657 40 H 11.119434 10.200995 12.348089 11.524679 12.538545 41 H 11.113132 9.380825 12.035429 10.449427 11.737693 42 H 9.182985 8.602540 10.339682 9.826397 10.637084 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819658 8.462205 10.591207 9.341126 10.375197 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341759 3.322684 0.000000 34 H 9.886223 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234171 4.681991 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973426 2.479928 4.891429 4.823016 1.768440 38 H 8.688011 4.021712 2.538029 3.479887 3.448042 39 H 10.405971 4.269857 4.487346 4.652020 3.446326 40 H 13.891131 4.515131 6.118418 4.702040 6.468376 41 H 12.874686 5.757678 6.553064 6.206233 5.492555 42 H 11.935977 4.685964 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593346 5.157133 5.899028 44 H 11.396544 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836610 5.865830 6.895572 6.650221 46 H 4.586521 5.539874 4.524913 5.958735 3.686519 47 H 2.666467 8.938912 7.668179 8.969827 8.116812 48 H 2.667200 8.010818 6.718810 8.293314 5.949837 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556369 5.338332 4.225040 43 H 6.830801 5.667523 6.562434 8.233631 9.334850 44 H 7.100687 8.264437 3.741262 4.581379 6.583571 45 H 7.981692 6.759194 7.385342 9.195616 11.159099 46 H 5.409142 4.818987 4.404728 5.906536 9.444277 47 H 9.681145 8.514753 8.760338 10.623425 13.249251 48 H 7.714028 7.088291 6.465736 7.962757 11.861773 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391718 7.460993 0.000000 44 H 5.482552 4.154861 9.288145 0.000000 45 H 11.553774 9.165572 2.252279 10.218963 0.000000 46 H 8.366601 8.073625 4.772867 7.742090 4.281010 47 H 13.082166 11.133668 4.696169 11.496045 2.449882 48 H 10.389592 10.275665 6.323408 9.379188 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945506233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547265705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2709 46. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 -0.000003402 -0.000002109 2 9 0.000000373 -0.000003676 -0.000000975 3 9 0.000000223 -0.000000293 -0.000000903 4 8 -0.000000200 0.000001436 0.000000616 5 7 -0.000000546 -0.000001925 0.000002918 6 7 0.000000331 0.000000207 -0.000001360 7 7 -0.000001073 -0.000000257 0.000004123 8 7 -0.000001195 -0.000002312 0.000005016 9 7 -0.000000362 0.000005453 0.000000869 10 6 -0.000000002 -0.000000378 -0.000000025 11 6 0.000000528 -0.000000665 -0.000001977 12 6 -0.000000282 -0.000001928 0.000001330 13 6 0.000000105 -0.000000339 -0.000000324 14 6 0.000000777 0.000001042 -0.000003291 15 6 0.000000459 -0.000001089 -0.000001817 16 6 0.000000251 -0.000001978 -0.000000820 17 6 -0.000000037 0.000001329 -0.000000005 18 6 0.000000361 -0.000000584 -0.000001265 19 6 0.000000264 -0.000002021 -0.000001001 20 6 0.000000004 0.000001375 -0.000000209 21 6 -0.000000806 -0.000003182 0.000003702 22 6 0.000000502 -0.000002512 -0.000001666 23 6 0.000000228 -0.000000296 -0.000000703 24 6 0.000000155 0.000000671 -0.000000813 25 6 -0.000001306 -0.000000694 0.000005363 26 6 0.000000217 0.000000011 -0.000000874 27 6 -0.000000006 0.000002608 -0.000000335 28 6 0.000000067 0.000001222 -0.000000419 29 6 -0.000000128 0.000003854 0.000000070 30 6 -0.000000075 0.000003151 0.000000101 31 6 -0.000000304 0.000004392 0.000000528 32 1 0.000000702 -0.000001965 -0.000002589 33 1 -0.000000382 -0.000001706 0.000001716 34 1 -0.000000082 -0.000003387 0.000000754 35 1 0.000000608 0.000002310 -0.000002739 36 1 0.000000810 0.000001342 -0.000003445 37 1 0.000001134 0.000000745 -0.000004684 38 1 -0.000000520 0.000001488 0.000001932 39 1 -0.000000167 0.000002629 0.000000334 40 1 0.000000433 -0.000003333 -0.000001339 41 1 -0.000000072 0.000002692 -0.000000026 42 1 -0.000000648 -0.000004582 0.000003132 43 1 0.000000500 -0.000003466 -0.000001624 44 1 -0.000001582 0.000000333 0.000006404 45 1 0.000000343 -0.000001482 -0.000001206 46 1 -0.000000008 0.000003135 -0.000000359 47 1 0.000000068 0.000000688 -0.000000431 48 1 -0.000000270 0.000005341 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000024 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= 1.82D-12 DEPred=-2.54D-11 R=-7.15D-02 Trust test=-7.15D-02 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.01622604D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.133157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575616 2.602849 2 9 0 -3.555521 -0.939180 1.736271 3 9 0 -6.925960 -0.954082 -1.501469 4 8 0 -0.782201 0.310117 -1.217516 5 7 0 -2.177649 1.986196 0.806218 6 7 0 1.561670 -1.046295 0.238715 7 7 0 -1.968558 2.726218 -0.303409 8 7 0 -3.789709 3.459430 0.799802 9 7 0 8.652791 0.785436 -1.743770 10 6 0 -1.501964 -0.187030 -0.117410 11 6 0 -0.865047 -1.549583 0.272177 12 6 0 -1.371987 0.812379 1.051557 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773332 -2.476931 -0.936284 15 6 0 0.490028 -1.368832 0.889347 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408109 -0.224625 -1.795766 18 6 0 2.653993 -0.937611 1.067529 19 6 0 -5.261123 -0.958800 0.142361 20 6 0 -4.735914 -0.409057 -2.155703 21 6 0 -3.272551 2.426774 1.439555 22 6 0 2.394061 -1.187740 2.387600 23 6 0 -5.639509 -0.773202 -1.175252 24 6 0 3.949905 -0.572972 0.485805 25 6 0 -2.960283 3.596857 -0.258826 26 6 0 5.119910 -0.548012 1.251929 27 6 0 4.023254 -0.240622 -0.870642 28 6 0 6.329637 -0.198304 0.684499 29 6 0 5.228517 0.109804 -1.449147 30 6 0 6.390535 0.133390 -0.673015 31 6 0 7.638625 0.493318 -1.263960 32 1 0 -1.521604 -1.989187 1.023962 33 1 0 -0.327879 1.109787 1.131704 34 1 0 -1.694862 0.379529 1.993339 35 1 0 -0.095325 -2.053768 -1.672937 36 1 0 -1.753113 -2.610064 -1.391949 37 1 0 -0.396287 -3.451840 -0.632648 38 1 0 -1.016344 1.248798 -1.307205 39 1 0 -2.679268 0.054686 -2.541716 40 1 0 -5.972495 -1.239919 0.903192 41 1 0 -5.070491 -0.274805 -3.173315 42 1 0 -3.641610 1.975408 2.345258 43 1 0 3.068412 -1.165643 3.226098 44 1 0 -3.080689 4.355172 -1.014050 45 1 0 5.090465 -0.809727 2.300130 46 1 0 3.118761 -0.260742 -1.459929 47 1 0 7.229066 -0.182815 1.282636 48 1 0 5.277245 0.366232 -2.497527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943244 3.364722 6.042938 2.975233 0.000000 6 N 2.557740 5.332897 8.664676 3.074768 4.847738 7 N 5.856312 4.484852 6.289340 2.842635 1.350046 8 N 7.009585 4.503286 5.883111 4.799254 2.183849 9 N 9.330413 12.811240 15.677440 9.461604 11.191188 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123269 6.343114 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153047 6.363437 2.801216 4.992787 15 C 1.744154 4.155520 7.802878 2.979314 4.287147 16 C 5.207235 1.352726 3.580032 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311112 5.653468 19 C 6.516565 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786602 3.390835 5.781627 4.212137 1.339416 22 C 1.711089 5.990287 10.101596 5.032801 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617689 11.062501 5.106269 6.648227 25 C 6.974716 4.991028 6.162937 4.057805 2.083522 26 C 4.695920 8.697741 12.363215 6.455189 7.737909 27 C 4.961596 8.044986 10.990552 4.849333 6.798660 28 C 6.066682 9.968524 13.455872 7.379322 8.784120 29 C 6.276375 9.402478 12.201062 6.018515 7.966104 30 C 6.750103 10.289757 13.386484 7.195545 8.890152 31 C 8.173335 11.677429 14.638255 8.422947 10.142661 32 H 2.790241 2.397231 6.054445 3.295109 4.035031 33 H 3.243327 3.870587 7.397826 2.522838 2.072603 34 H 3.182739 2.295023 6.430909 3.338766 2.055169 35 H 4.383059 4.983770 6.920714 2.503430 5.177218 36 H 4.821976 3.978226 5.432551 3.082297 5.112511 37 H 3.909368 4.680384 7.044875 3.826659 5.900493 38 H 5.133786 4.527407 6.309832 0.971590 2.521694 39 H 6.389516 4.478477 4.487105 2.327577 3.897565 40 H 6.933895 2.574146 2.602535 5.817143 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414549 42 H 5.646906 2.978776 5.845184 4.862383 2.124133 43 H 2.443596 6.793185 11.058125 6.062244 6.581115 44 H 7.928754 5.984973 6.573574 4.656921 3.121043 45 H 4.426280 8.665320 12.604264 6.936577 7.929341 46 H 4.887388 7.431151 10.068707 3.949956 6.183535 47 H 6.765480 10.820591 14.446828 8.406792 9.665292 48 H 7.096326 9.881645 12.314771 6.193422 8.313511 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892857 12.978282 0.000000 10 C 3.201720 2.956234 4.401332 10.330043 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407245 1.543436 13 C 4.633327 3.283989 4.146959 11.748496 1.526391 14 C 2.979863 5.376045 6.881345 10.007341 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074038 4.241494 12.865148 2.558287 17 C 5.432583 3.606510 4.522704 12.103233 2.540016 18 C 1.375468 6.055666 7.805571 6.845281 4.386277 19 C 6.824034 4.961759 4.702982 14.149094 3.846347 20 C 6.767487 4.573752 4.959385 13.448194 3.829148 21 C 6.072389 2.197268 1.320271 12.451559 3.520097 22 C 2.308807 6.449267 7.896601 7.754569 4.738724 23 C 7.343764 5.146061 5.023721 14.388274 4.310674 24 C 2.447193 6.821709 8.732725 5.378979 5.498699 25 C 6.500344 1.320424 1.351861 12.040459 4.057646 26 C 3.733090 7.961535 9.779843 4.820118 6.771603 27 C 2.817654 6.710119 8.804723 4.821593 5.576581 28 C 4.863262 8.853746 10.760737 3.501611 7.872557 29 C 4.198953 7.743141 9.879584 3.502704 6.867387 30 C 5.053795 8.759783 10.810601 2.586403 7.918516 31 C 6.446536 9.909918 11.985982 1.159346 9.237306 32 H 3.318469 4.919017 5.906096 10.903082 2.133281 33 H 3.002750 2.713711 4.197053 9.435358 2.149533 34 H 3.964427 3.294983 3.911355 11.009300 2.193960 35 H 2.723059 5.313462 7.082250 9.197589 2.807670 36 H 4.011512 5.450435 6.766849 10.951532 2.749295 37 H 3.221726 6.383481 7.831530 10.053602 3.485251 38 H 3.781993 2.024127 4.125279 9.690070 1.926925 39 H 5.189269 3.556994 4.898071 11.383597 2.705870 40 H 7.565888 5.763475 5.182578 15.000248 4.704875 41 H 7.498181 5.183097 5.600944 13.838215 4.699006 42 H 6.375134 3.221530 2.147717 13.011091 3.913944 43 H 3.347980 7.278398 8.620443 7.726033 5.746744 44 H 7.231650 2.096506 2.143625 12.286174 4.891619 45 H 4.093628 8.313311 9.966653 5.620306 7.049282 46 H 2.434547 6.011679 8.165355 5.639197 4.812368 47 H 5.827070 9.776211 11.615183 3.481901 8.842569 48 H 4.825738 7.930028 10.131629 3.483991 7.206159 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389902 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858854 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431078 5.994750 5.372742 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528273 6.988321 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635928 8.274186 6.575661 4.716038 27 C 5.187957 5.823425 7.003797 5.292695 4.105375 28 C 7.332083 7.776324 9.373386 7.633561 5.959289 29 C 6.545842 7.093221 8.268653 6.555641 5.487094 30 C 7.507947 7.980722 9.375634 7.629160 6.285987 31 C 8.879505 9.308843 10.672513 8.926969 7.694594 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715228 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155423 3.522553 1.086930 2.716077 36 H 2.163931 4.222452 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652005 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754556 6.230479 5.511266 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009791 45 H 6.334676 6.778898 8.536801 6.902034 4.844268 46 H 4.531229 5.256041 6.165897 4.509334 3.695564 47 H 8.270656 8.661519 10.351787 8.615391 6.853900 48 H 7.004953 7.550320 8.521473 6.865169 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185164 6.825058 4.135123 4.807208 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080082 25 C 4.523832 4.143242 7.337624 5.119456 4.774762 26 C 9.087278 9.062016 2.503305 10.448241 10.429215 27 C 8.077984 7.488742 2.473292 9.367049 8.854534 28 C 10.277130 10.048686 3.768772 11.628326 11.426180 29 C 9.392896 8.650046 3.749521 10.663365 10.002916 30 C 10.419165 9.869254 4.258906 11.731106 11.237904 31 C 11.761241 11.082806 5.685944 13.057178 12.439402 32 H 2.761580 3.824061 4.306196 3.977803 4.789454 33 H 4.117272 4.454049 3.617667 5.440106 5.704797 34 H 2.947996 4.202087 4.637298 4.235028 5.204269 35 H 4.566874 3.786210 4.039147 5.583881 4.947040 36 H 3.394652 2.931279 5.316833 4.169761 3.784819 37 H 4.568017 4.564956 4.303040 5.521097 5.514579 38 H 3.952273 2.851352 4.887854 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345650 4.694971 7.053573 4.010630 5.209782 43 H 7.539527 8.249240 2.209788 8.884446 9.510190 44 H 5.392087 4.657556 8.076702 5.859171 5.171173 45 H 9.207922 9.452221 2.733507 10.575139 10.796885 46 H 7.318928 6.535604 2.657481 8.560203 7.886826 47 H 11.204512 11.073744 4.641905 12.566113 12.451269 48 H 9.732034 8.733668 4.614226 10.944493 10.048944 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878577 2.532867 9.734273 0.000000 25 C 2.085930 7.652774 5.207255 8.105100 0.000000 26 C 8.906063 3.021466 11.032091 1.398743 9.206077 27 C 8.104368 3.763967 9.682222 1.398494 7.991893 28 C 9.983143 4.400942 12.126403 2.417226 10.079470 29 C 9.272600 4.943520 10.907278 2.417659 8.979580 30 C 10.153708 5.204282 12.074606 2.792577 9.980228 31 C 11.406183 6.607973 13.338696 4.219634 11.089595 32 H 4.768569 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776885 6.089426 4.642014 3.879258 34 H 2.643291 4.396711 5.189316 5.919739 4.126105 35 H 6.313290 4.840972 5.711875 4.818383 6.491322 36 H 5.974600 5.788528 4.304078 6.340356 6.423947 37 H 6.864766 4.694049 5.912774 5.331810 7.509856 38 H 3.744701 5.587411 5.047728 5.585459 3.223567 39 H 4.672184 7.181953 3.363874 7.314764 4.223450 40 H 4.584978 8.497379 2.156069 9.953544 5.815334 41 H 5.640008 9.352902 2.136454 9.738871 5.285546 42 H 1.077141 6.814442 4.892898 8.220882 3.142381 43 H 7.503666 1.076251 9.764926 2.938961 8.436307 44 H 3.126614 8.501058 5.733566 8.715814 1.076988 45 H 9.008638 2.724177 11.278829 2.156086 9.527896 46 H 7.515225 4.023431 8.777867 2.138731 7.299212 47 H 10.822131 5.060444 13.114496 3.397066 10.976560 48 H 9.635635 5.881500 11.055417 3.397676 9.127190 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695714 4.976479 6.799530 6.207599 7.024773 34 H 6.917452 6.425249 8.151045 7.736708 8.517258 35 H 6.166103 4.570981 7.090867 5.751037 6.917362 36 H 7.647261 6.265176 8.686718 7.492938 8.623365 37 H 6.512471 5.468172 7.586727 6.707488 7.675706 38 H 6.887038 5.273187 7.747542 6.349468 7.517192 39 H 8.693801 6.914007 9.572504 7.983096 9.260646 40 H 11.119434 10.200984 12.348086 11.524666 12.538537 41 H 11.113132 9.380814 12.035427 10.449414 11.737685 42 H 9.182987 8.602496 10.339676 9.826350 10.637055 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819659 8.462145 10.591196 9.341058 10.375154 45 H 1.080782 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341728 3.322684 0.000000 34 H 9.886199 2.565254 1.773228 0.000000 35 H 8.152846 3.051509 4.234167 4.681991 0.000000 36 H 9.892023 2.505136 4.715655 4.516773 1.771068 37 H 8.973441 2.479929 4.891426 4.823017 1.768440 38 H 8.687986 4.021713 2.538027 3.479886 3.448040 39 H 10.405959 4.269855 4.487347 4.652022 3.446320 40 H 13.891121 4.515132 6.118417 4.702039 6.468378 41 H 12.874677 5.757677 6.553065 6.206234 5.492552 42 H 11.935944 4.685965 3.633570 2.541752 6.704945 43 H 6.618128 5.157119 4.593350 5.157134 5.899029 44 H 11.396494 6.843621 4.766000 5.174036 7.100778 45 H 4.570972 6.836607 5.865851 6.895587 6.650213 46 H 4.586522 5.539876 4.524846 5.958689 3.686552 47 H 2.666467 8.938910 7.668182 8.969829 8.116809 48 H 2.667200 8.010820 6.718750 8.293271 5.949863 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046411 4.599159 2.390656 0.000000 40 H 4.994812 6.192373 5.970175 4.938495 0.000000 41 H 4.430767 6.196508 4.715914 2.495081 4.285203 42 H 6.209645 6.989640 4.556366 5.338332 4.225033 43 H 6.830799 5.667518 6.562438 8.233633 9.334849 44 H 7.100689 8.264437 3.741260 4.581384 6.583571 45 H 7.981681 6.759172 7.385358 9.195621 11.159104 46 H 5.409168 4.819031 4.404671 5.906514 9.444261 47 H 9.681141 8.514743 8.760341 10.623425 13.249251 48 H 7.714051 7.088329 6.465682 7.962733 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482557 4.154860 9.288149 0.000000 45 H 11.553778 9.165596 2.252286 10.218989 0.000000 46 H 8.366585 8.073564 4.772864 7.742005 4.281010 47 H 13.082166 11.133674 4.696172 11.496049 2.449883 48 H 10.389575 10.275602 6.323406 9.379094 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952455242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554214662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000670 -0.000003357 -0.000001974 2 9 0.000000354 -0.000003657 -0.000001152 3 9 0.000000338 -0.000000277 -0.000000852 4 8 -0.000000171 0.000001289 0.000000685 5 7 -0.000000836 -0.000001780 0.000003114 6 7 0.000000276 0.000000258 -0.000001495 7 7 -0.000000873 -0.000000369 0.000003968 8 7 -0.000001258 -0.000002685 0.000005375 9 7 -0.000000282 0.000005404 0.000000859 10 6 0.000000190 -0.000000156 -0.000000259 11 6 0.000000462 -0.000000723 -0.000001963 12 6 -0.000000309 -0.000001867 0.000001342 13 6 -0.000000031 -0.000000401 -0.000000073 14 6 0.000000795 0.000001001 -0.000003382 15 6 0.000000472 -0.000001109 -0.000001840 16 6 0.000000154 -0.000002056 -0.000000718 17 6 -0.000000061 0.000001338 -0.000000109 18 6 0.000000275 -0.000000635 -0.000001284 19 6 0.000000579 -0.000001992 -0.000000837 20 6 0.000000055 0.000001405 -0.000000267 21 6 -0.000000912 -0.000003075 0.000003764 22 6 0.000000446 -0.000002530 -0.000001583 23 6 -0.000000089 -0.000000351 -0.000000809 24 6 0.000000250 0.000000713 -0.000000795 25 6 -0.000001213 -0.000000562 0.000005272 26 6 0.000000215 0.000000007 -0.000000727 27 6 0.000000101 0.000002638 -0.000000539 28 6 0.000000148 0.000001251 -0.000000414 29 6 -0.000000150 0.000003825 0.000000062 30 6 -0.000000080 0.000003139 -0.000000017 31 6 -0.000000521 0.000004436 0.000000597 32 1 0.000000673 -0.000001948 -0.000002601 33 1 -0.000000375 -0.000001696 0.000001762 34 1 -0.000000064 -0.000003398 0.000000696 35 1 0.000000619 0.000002299 -0.000002729 36 1 0.000000839 0.000001360 -0.000003420 37 1 0.000001122 0.000000753 -0.000004671 38 1 -0.000000560 0.000001456 0.000001955 39 1 -0.000000149 0.000002657 0.000000337 40 1 0.000000395 -0.000003338 -0.000001369 41 1 -0.000000069 0.000002696 -0.000000062 42 1 -0.000000525 -0.000004519 0.000002938 43 1 0.000000514 -0.000003484 -0.000001609 44 1 -0.000001565 0.000000378 0.000006329 45 1 0.000000343 -0.000001447 -0.000001231 46 1 0.000000008 0.000003113 -0.000000338 47 1 0.000000076 0.000000702 -0.000000402 48 1 -0.000000276 0.000005297 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000001938 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 0.000000053 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= -9.09D-12 DEPred=-6.13D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.44824455D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003913 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.472783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575585 2.602846 2 9 0 -3.555521 -0.939206 1.736261 3 9 0 -6.925955 -0.954098 -1.501482 4 8 0 -0.782205 0.310144 -1.217508 5 7 0 -2.177672 1.986196 0.806239 6 7 0 1.561676 -1.046285 0.238708 7 7 0 -1.968589 2.726228 -0.303382 8 7 0 -3.789742 3.459418 0.799839 9 7 0 8.652819 0.785367 -1.743775 10 6 0 -1.501967 -0.187016 -0.117408 11 6 0 -0.865043 -1.549569 0.272169 12 6 0 -1.372001 0.812384 1.051568 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773320 -2.476907 -0.936300 15 6 0 0.490032 -1.368815 0.889340 16 6 0 -3.929120 -0.765152 0.447853 17 6 0 -3.408111 -0.224607 -1.795767 18 6 0 2.653998 -0.937597 1.067523 19 6 0 -5.261120 -0.958821 0.142349 20 6 0 -4.735914 -0.409046 -2.155708 21 6 0 -3.272575 2.426761 1.439583 22 6 0 2.394062 -1.187714 2.387597 23 6 0 -5.639507 -0.773211 -1.175263 24 6 0 3.949913 -0.572971 0.485800 25 6 0 -2.960320 3.596860 -0.258790 26 6 0 5.119908 -0.547960 1.251939 27 6 0 4.023278 -0.240687 -0.870663 28 6 0 6.329639 -0.198269 0.684508 29 6 0 5.228546 0.109722 -1.449169 30 6 0 6.390552 0.133358 -0.673021 31 6 0 7.638647 0.493267 -1.263966 32 1 0 -1.521598 -1.989183 1.023949 33 1 0 -0.327895 1.109799 1.131721 34 1 0 -1.694875 0.379521 1.993345 35 1 0 -0.095308 -2.053738 -1.672945 36 1 0 -1.753098 -2.610036 -1.391972 37 1 0 -0.396277 -3.451818 -0.632670 38 1 0 -1.016356 1.248822 -1.307192 39 1 0 -2.679271 0.054720 -2.541712 40 1 0 -5.972491 -1.239955 0.903174 41 1 0 -5.070490 -0.274785 -3.173320 42 1 0 -3.641628 1.975386 2.345283 43 1 0 3.068412 -1.165617 3.226095 44 1 0 -3.080732 4.355180 -1.014009 45 1 0 5.090451 -0.809620 2.300154 46 1 0 3.118794 -0.260844 -1.459961 47 1 0 7.229059 -0.182740 1.282657 48 1 0 5.277286 0.366098 -2.497560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524674 4.239919 6.278902 0.000000 5 N 4.943226 3.364726 6.042938 2.975236 0.000000 6 N 2.557741 5.332901 8.664678 3.074775 4.847758 7 N 5.856295 4.484853 6.289334 2.842638 1.350046 8 N 7.009565 4.503292 5.883114 4.799260 2.183849 9 N 9.330413 12.811259 15.677457 9.461632 11.191251 10 C 3.789582 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546213 2.881776 6.362777 2.397668 1.444689 13 C 4.969320 2.361899 4.123732 2.411029 2.823629 14 C 3.953800 4.153041 6.363435 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287149 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653483 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349761 4.126653 4.588563 21 C 5.786583 3.390843 5.781631 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032796 5.785771 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617698 11.062507 5.106280 6.648257 25 C 6.974698 4.991031 6.162935 4.057810 2.083522 26 C 4.695919 8.697741 12.363215 6.455188 7.737911 27 C 4.961599 8.045009 10.990569 4.849369 6.798735 28 C 6.066681 9.968528 13.455876 7.379328 8.784136 29 C 6.276377 9.402502 12.201080 6.018552 7.966184 30 C 6.750103 10.289772 13.386497 7.195566 8.890202 31 C 8.173335 11.677446 14.638269 8.422972 10.142718 32 H 2.790245 2.397224 6.054444 3.295108 4.035030 33 H 3.243308 3.870589 7.397826 2.522841 2.072603 34 H 3.182722 2.295025 6.430907 3.338766 2.055168 35 H 4.383061 4.983768 6.920719 2.503436 5.177225 36 H 4.821985 3.978221 5.432548 3.082291 5.112508 37 H 3.909384 4.680371 7.044866 3.826661 5.900493 38 H 5.133774 4.527409 6.309831 0.971590 2.521699 39 H 6.389512 4.478477 4.487106 2.327578 3.897560 40 H 6.933891 2.574146 2.602534 5.817144 4.981776 41 H 8.296691 5.180789 2.588292 4.749392 5.414546 42 H 5.646885 2.978786 5.845193 4.862387 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581111 44 H 7.928736 5.984976 6.573569 4.656925 3.121042 45 H 4.426278 8.665310 12.604259 6.936563 7.929311 46 H 4.887392 7.431184 10.068729 3.950013 6.183640 47 H 6.765478 10.820590 14.446829 8.406790 9.665291 48 H 7.096328 9.881677 12.314796 6.193472 8.313616 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892932 12.978361 0.000000 10 C 3.201729 2.956232 4.401334 10.330066 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566770 2.419629 3.593833 10.407290 1.543436 13 C 4.633333 3.283985 4.146961 11.748517 1.526391 14 C 2.979854 5.376045 6.881347 10.007324 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501965 4.074036 4.241499 12.865168 2.558288 17 C 5.432589 3.606502 4.522704 12.103254 2.540017 18 C 1.375469 6.055683 7.805587 6.845281 4.386283 19 C 6.824037 4.961756 4.702986 14.149111 3.846347 20 C 6.767491 4.573745 4.959386 13.448214 3.829148 21 C 6.072407 2.197268 1.320270 12.451625 3.520100 22 C 2.308807 6.449266 7.896597 7.754568 4.738722 23 C 7.343767 5.146056 5.023724 14.388292 4.310675 24 C 2.447194 6.821743 8.732757 5.378979 5.498710 25 C 6.500365 1.320424 1.351861 12.040542 4.057647 26 C 3.733092 7.961539 9.779844 4.820117 6.771603 27 C 2.817655 6.710205 8.804808 4.821593 5.576612 28 C 4.863264 8.853767 10.760755 3.501609 7.872563 29 C 4.198954 7.743234 9.879677 3.502704 6.867419 30 C 5.053796 8.759843 10.810661 2.586403 7.918536 31 C 6.446537 9.909986 11.986052 1.159346 9.237327 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002774 2.713713 4.197051 9.435410 2.149534 34 H 3.964441 3.294982 3.911354 11.009339 2.193959 35 H 2.723045 5.313470 7.082260 9.197568 2.807675 36 H 4.011503 5.450428 6.766847 10.951513 2.749292 37 H 3.221718 6.383482 7.831530 10.053578 3.485251 38 H 3.782007 2.024131 4.125286 9.690116 1.926924 39 H 5.189276 3.556985 4.898069 11.383621 2.705870 40 H 7.565890 5.763473 5.182584 15.000266 4.704876 41 H 7.498184 5.183089 5.600944 13.838234 4.699006 42 H 6.375149 3.221530 2.147717 13.011148 3.913947 43 H 3.347980 7.278395 8.620438 7.726031 5.746741 44 H 7.231671 2.096506 2.143625 12.286266 4.891619 45 H 4.093632 8.313282 9.966617 5.620304 7.049270 46 H 2.434546 6.011799 8.165471 5.639197 4.812414 47 H 5.827073 9.776213 11.615181 3.481899 8.842568 48 H 4.825738 7.930153 10.131756 3.483992 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847735 4.481989 17 C 3.535403 3.650809 1.392152 3.571227 4.869756 18 C 3.659336 4.389915 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858849 5.813935 20 C 4.709461 4.805666 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468623 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161343 6.495274 24 C 4.917640 5.528297 6.988331 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146771 6.635929 8.274187 6.575664 4.716040 27 C 5.187958 5.823484 7.003822 5.292668 4.105376 28 C 7.332085 7.776336 9.373391 7.633560 5.959291 29 C 6.545844 7.093281 8.268680 6.555614 5.487095 30 C 7.507948 7.980759 9.375651 7.629146 6.285988 31 C 8.879506 9.308884 10.672532 8.926953 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715227 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155427 3.522559 1.086930 2.716072 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882935 40 H 5.155585 5.039705 3.415712 5.652000 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511267 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009794 45 H 6.334678 6.778875 8.536792 6.902050 4.844270 46 H 4.531229 5.256123 6.165933 4.509291 3.695566 47 H 8.270658 8.661519 10.351787 8.615396 6.853901 48 H 7.004954 7.550397 8.521509 6.865132 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185166 6.825072 4.135129 4.807211 22 C 6.627503 7.217569 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881468 7.711512 1.466544 9.225506 9.080089 25 C 4.523833 4.143238 7.337640 5.119455 4.774758 26 C 9.087278 9.062017 2.503306 10.448241 10.429217 27 C 8.078006 7.488765 2.473293 9.367067 8.854554 28 C 10.277135 10.048693 3.768772 11.628330 11.426185 29 C 9.392920 8.650072 3.749522 10.663386 10.002938 30 C 10.419181 9.869270 4.258906 11.731119 11.237919 31 C 11.761258 11.082825 5.685943 13.057193 12.439419 32 H 2.761576 3.824063 4.306196 3.977800 4.789455 33 H 4.117273 4.454049 3.617684 5.440106 5.704797 34 H 2.947995 4.202085 4.637309 4.235027 5.204267 35 H 4.566876 3.786221 4.039136 5.583883 4.947049 36 H 3.394646 2.931277 5.316828 4.169756 3.784817 37 H 4.568007 4.564956 4.303038 5.521085 5.514576 38 H 3.952274 2.851348 4.887863 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694975 7.053584 4.010641 5.209789 43 H 7.539526 8.249239 2.209788 8.884445 9.510189 44 H 5.392087 4.657550 8.076719 5.859169 5.171166 45 H 9.207913 9.452214 2.733507 10.575131 10.796879 46 H 7.318960 6.535638 2.657482 8.560229 7.886854 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732066 8.733703 4.614226 10.944521 10.048974 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878606 2.532867 9.734280 0.000000 25 C 2.085930 7.652771 5.207253 8.105135 0.000000 26 C 8.906062 3.021463 11.032092 1.398743 9.206080 27 C 8.104443 3.763969 9.682240 1.398495 7.991983 28 C 9.983157 4.400941 12.126407 2.417226 10.079491 29 C 9.272681 4.943522 10.907299 2.417659 8.979680 30 C 10.153759 5.204282 12.074620 2.792577 9.980293 31 C 11.406242 6.607972 13.338711 4.219633 11.089669 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240418 3.776882 6.089427 4.642044 3.879259 34 H 2.643290 4.396710 5.189315 5.919760 4.126104 35 H 6.313298 4.840967 5.711881 4.818367 6.491332 36 H 5.974599 5.788529 4.304075 6.340347 6.423943 37 H 6.864766 4.694056 5.912766 5.331801 7.509857 38 H 3.744708 5.587408 5.047727 5.585480 3.223573 39 H 4.672184 7.181952 3.363874 7.314773 4.223444 40 H 4.584985 8.497379 2.156068 9.953551 5.815335 41 H 5.640011 9.352901 2.136455 9.738878 5.285540 42 H 1.077141 6.814436 4.892908 8.220906 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733562 8.715851 1.076988 45 H 9.008604 2.724173 11.278823 2.156087 9.527862 46 H 7.515329 4.023435 8.777893 2.138731 7.299336 47 H 10.822128 5.060441 13.114497 3.397067 10.976560 48 H 9.635744 5.881502 11.055445 3.397677 9.127325 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695716 4.976551 6.799544 6.207672 7.024818 34 H 6.917454 6.425299 8.151056 7.736759 8.517290 35 H 6.166100 4.570947 7.090860 5.751005 6.917342 36 H 7.647263 6.265149 8.686715 7.492910 8.623349 37 H 6.512483 5.468132 7.586731 6.707449 7.675687 38 H 6.887040 5.273245 7.747554 6.349528 7.517229 39 H 8.693803 6.914032 9.572511 7.983123 9.260664 40 H 11.119434 10.201002 12.348090 11.524686 12.538550 41 H 11.113134 9.380832 12.035432 10.449435 11.737699 42 H 9.182983 8.602562 10.339686 9.826421 10.637099 43 H 2.913319 4.307051 4.246295 5.305729 5.284606 44 H 9.819663 8.462239 10.591220 9.341166 10.375224 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341776 3.322684 0.000000 34 H 9.886235 2.565251 1.773227 0.000000 35 H 8.152826 3.051509 4.234173 4.681992 0.000000 36 H 9.892005 2.505139 4.715655 4.516770 1.771068 37 H 8.973419 2.479926 4.891432 4.823014 1.768440 38 H 8.688027 4.021712 2.538032 3.479887 3.448045 39 H 10.405979 4.269858 4.487346 4.652018 3.446334 40 H 13.891136 4.515128 6.118418 4.702040 6.468378 41 H 12.874693 5.757678 6.553065 6.206232 5.492562 42 H 11.935995 4.685964 3.633565 2.541750 6.704952 43 H 6.618127 5.157121 4.593345 5.157133 5.899023 44 H 11.396576 6.843618 4.766001 5.174035 7.100788 45 H 4.570971 6.836611 5.865823 6.895566 6.650221 46 H 4.586521 5.539873 4.524947 5.958758 3.686500 47 H 2.666466 8.938913 7.668181 8.969828 8.116808 48 H 2.667199 8.010817 6.718842 8.293337 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046411 4.599164 2.390650 0.000000 40 H 4.994807 6.192360 5.970176 4.938494 0.000000 41 H 4.430766 6.196507 4.715910 2.495081 4.285203 42 H 6.209646 6.989638 4.556372 5.338334 4.225047 43 H 6.830801 5.667526 6.562434 8.233631 9.334850 44 H 7.100683 8.264438 3.741265 4.581376 6.583571 45 H 7.981695 6.759205 7.385338 9.195615 11.159096 46 H 5.409127 4.818968 4.404758 5.906549 9.444286 47 H 9.681144 8.514758 8.760341 10.623427 13.249251 48 H 7.714013 7.088273 6.465765 7.962770 11.861783 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482549 4.154861 9.288146 0.000000 45 H 11.553773 9.165560 2.252275 10.218956 0.000000 46 H 8.366610 8.073655 4.772869 7.742136 4.281011 47 H 13.082168 11.133666 4.696167 11.496051 2.449882 48 H 10.389603 10.275698 6.323409 9.379241 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940893232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542652753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2394 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2428 930. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000559 -0.000003457 -0.000002254 2 9 0.000000357 -0.000003681 -0.000000897 3 9 0.000000099 -0.000000312 -0.000000972 4 8 -0.000000209 0.000001634 0.000000507 5 7 -0.000000591 -0.000002026 0.000002987 6 7 0.000000424 0.000000139 -0.000001259 7 7 -0.000001080 -0.000000115 0.000004114 8 7 -0.000001084 -0.000002176 0.000004961 9 7 -0.000000529 0.000005474 0.000000914 10 6 -0.000000187 -0.000000617 0.000000191 11 6 0.000000556 -0.000000632 -0.000002035 12 6 -0.000000200 -0.000002075 0.000001349 13 6 0.000000204 -0.000000285 -0.000000536 14 6 0.000000771 0.000001094 -0.000003191 15 6 0.000000505 -0.000001043 -0.000001743 16 6 0.000000362 -0.000001909 -0.000000777 17 6 0.000000007 0.000001343 0.000000057 18 6 0.000000393 -0.000000525 -0.000001291 19 6 -0.000000032 -0.000002061 -0.000001161 20 6 -0.000000037 0.000001357 -0.000000199 21 6 -0.000000688 -0.000003252 0.000003539 22 6 0.000000501 -0.000002513 -0.000001658 23 6 0.000000514 -0.000000256 -0.000000549 24 6 0.000000105 0.000000646 -0.000000888 25 6 -0.000001438 -0.000000758 0.000005322 26 6 0.000000193 0.000000016 -0.000000968 27 6 -0.000000098 0.000002581 -0.000000166 28 6 -0.000000057 0.000001194 -0.000000378 29 6 -0.000000121 0.000003842 0.000000114 30 6 -0.000000167 0.000003174 0.000000120 31 6 0.000000133 0.000004391 0.000000385 32 1 0.000000727 -0.000001988 -0.000002554 33 1 -0.000000353 -0.000001714 0.000001648 34 1 -0.000000107 -0.000003374 0.000000806 35 1 0.000000586 0.000002328 -0.000002738 36 1 0.000000769 0.000001321 -0.000003472 37 1 0.000001146 0.000000742 -0.000004695 38 1 -0.000000473 0.000001503 0.000001918 39 1 -0.000000170 0.000002612 0.000000325 40 1 0.000000483 -0.000003333 -0.000001315 41 1 -0.000000085 0.000002693 0.000000016 42 1 -0.000000732 -0.000004577 0.000003197 43 1 0.000000494 -0.000003438 -0.000001638 44 1 -0.000001608 0.000000332 0.000006441 45 1 0.000000337 -0.000001486 -0.000001174 46 1 -0.000000026 0.000003130 -0.000000368 47 1 0.000000101 0.000000701 -0.000000429 48 1 -0.000000258 0.000005357 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006441 RMS 0.000001940 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 0.000000062 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= 3.64D-11 DEPred=-1.47D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.21748323D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003784 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000038 0.000004 NO Predicted change in Energy=-1.455246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575617 2.602849 2 9 0 -3.555522 -0.939181 1.736271 3 9 0 -6.925960 -0.954081 -1.501470 4 8 0 -0.782201 0.310118 -1.217515 5 7 0 -2.177649 1.986195 0.806219 6 7 0 1.561670 -1.046295 0.238715 7 7 0 -1.968557 2.726219 -0.303407 8 7 0 -3.789709 3.459429 0.799802 9 7 0 8.652791 0.785436 -1.743771 10 6 0 -1.501964 -0.187030 -0.117409 11 6 0 -0.865047 -1.549583 0.272177 12 6 0 -1.371987 0.812378 1.051558 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773333 -2.476931 -0.936284 15 6 0 0.490028 -1.368833 0.889347 16 6 0 -3.929121 -0.765139 0.447861 17 6 0 -3.408109 -0.224624 -1.795766 18 6 0 2.653993 -0.937611 1.067529 19 6 0 -5.261123 -0.958800 0.142360 20 6 0 -4.735914 -0.409056 -2.155703 21 6 0 -3.272552 2.426773 1.439555 22 6 0 2.394061 -1.187740 2.387600 23 6 0 -5.639509 -0.773202 -1.175253 24 6 0 3.949905 -0.572972 0.485805 25 6 0 -2.960283 3.596857 -0.258825 26 6 0 5.119910 -0.548009 1.251929 27 6 0 4.023254 -0.240625 -0.870643 28 6 0 6.329636 -0.198301 0.684499 29 6 0 5.228518 0.109801 -1.449148 30 6 0 6.390535 0.133390 -0.673015 31 6 0 7.638625 0.493318 -1.263961 32 1 0 -1.521604 -1.989188 1.023962 33 1 0 -0.327879 1.109786 1.131705 34 1 0 -1.694863 0.379528 1.993340 35 1 0 -0.095327 -2.053768 -1.672938 36 1 0 -1.753114 -2.610065 -1.391948 37 1 0 -0.396286 -3.451839 -0.632649 38 1 0 -1.016343 1.248798 -1.307203 39 1 0 -2.679268 0.054687 -2.541715 40 1 0 -5.972495 -1.239919 0.903190 41 1 0 -5.070491 -0.274804 -3.173316 42 1 0 -3.641612 1.975406 2.345257 43 1 0 3.068412 -1.165643 3.226098 44 1 0 -3.080687 4.355173 -1.014049 45 1 0 5.090465 -0.809721 2.300131 46 1 0 3.118762 -0.260747 -1.459930 47 1 0 7.229065 -0.182810 1.282637 48 1 0 5.277246 0.366227 -2.497528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943244 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074767 4.847738 7 N 5.856311 4.484852 6.289340 2.842635 1.350046 8 N 7.009585 4.503286 5.883111 4.799253 2.183849 9 N 9.330414 12.811241 15.677439 9.461604 11.191189 10 C 3.789589 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153047 6.363437 2.801216 4.992787 15 C 1.744154 4.155521 7.802878 2.979314 4.287147 16 C 5.207236 1.352726 3.580033 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311112 5.653468 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786603 3.390834 5.781625 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032800 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062501 5.106268 6.648227 25 C 6.974716 4.991028 6.162938 4.057805 2.083522 26 C 4.695920 8.697742 12.363214 6.455188 7.737908 27 C 4.961596 8.044988 10.990552 4.849334 6.798662 28 C 6.066682 9.968524 13.455872 7.379321 8.784119 29 C 6.276375 9.402479 12.201061 6.018515 7.966106 30 C 6.750103 10.289758 13.386484 7.195544 8.890152 31 C 8.173335 11.677430 14.638255 8.422947 10.142661 32 H 2.790241 2.397232 6.054446 3.295109 4.035031 33 H 3.243326 3.870587 7.397826 2.522838 2.072603 34 H 3.182739 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983769 6.920712 2.503430 5.177218 36 H 4.821976 3.978225 5.432551 3.082299 5.112511 37 H 3.909368 4.680385 7.044876 3.826659 5.900493 38 H 5.133785 4.527407 6.309832 0.971590 2.521693 39 H 6.389515 4.478478 4.487105 2.327577 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414549 42 H 5.646907 2.978775 5.845182 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062243 6.581114 44 H 7.928754 5.984974 6.573574 4.656921 3.121043 45 H 4.426280 8.665321 12.604264 6.936575 7.929338 46 H 4.887388 7.431153 10.068707 3.949957 6.183538 47 H 6.765480 10.820591 14.446828 8.406790 9.665290 48 H 7.096326 9.881646 12.314770 6.193423 8.313513 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892856 12.978283 0.000000 10 C 3.201721 2.956234 4.401331 10.330043 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407246 1.543436 13 C 4.633327 3.283990 4.146958 11.748496 1.526391 14 C 2.979863 5.376045 6.881344 10.007341 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074039 4.241494 12.865148 2.558287 17 C 5.432583 3.606510 4.522703 12.103232 2.540016 18 C 1.375468 6.055665 7.805571 6.845281 4.386277 19 C 6.824035 4.961760 4.702981 14.149094 3.846347 20 C 6.767487 4.573752 4.959384 13.448194 3.829148 21 C 6.072390 2.197268 1.320271 12.451560 3.520097 22 C 2.308807 6.449265 7.896600 7.754570 4.738724 23 C 7.343764 5.146061 5.023720 14.388273 4.310674 24 C 2.447193 6.821708 8.732724 5.378979 5.498699 25 C 6.500343 1.320424 1.351861 12.040458 4.057646 26 C 3.733090 7.961532 9.779841 4.820118 6.771603 27 C 2.817654 6.710120 8.804725 4.821594 5.576582 28 C 4.863262 8.853744 10.760736 3.501611 7.872556 29 C 4.198953 7.743142 9.879585 3.502704 6.867388 30 C 5.053795 8.759782 10.810601 2.586403 7.918517 31 C 6.446536 9.909917 11.985982 1.159346 9.237306 32 H 3.318469 4.919018 5.906096 10.903082 2.133281 33 H 3.002750 2.713711 4.197053 9.435359 2.149533 34 H 3.964428 3.294983 3.911356 11.009301 2.193960 35 H 2.723060 5.313462 7.082248 9.197590 2.807669 36 H 4.011513 5.450436 6.766849 10.951532 2.749295 37 H 3.221725 6.383481 7.831530 10.053601 3.485251 38 H 3.781993 2.024126 4.125278 9.690070 1.926925 39 H 5.189269 3.556995 4.898070 11.383596 2.705870 40 H 7.565889 5.763475 5.182578 15.000249 4.704875 41 H 7.498181 5.183098 5.600943 13.838214 4.699006 42 H 6.375135 3.221530 2.147717 13.011093 3.913943 43 H 3.347980 7.278396 8.620442 7.726033 5.746743 44 H 7.231650 2.096506 2.143625 12.286172 4.891619 45 H 4.093628 8.313307 9.966650 5.620306 7.049281 46 H 2.434546 6.011682 8.165358 5.639197 4.812370 47 H 5.827070 9.776207 11.615181 3.481901 8.842568 48 H 4.825738 7.930031 10.131632 3.483991 7.206160 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389902 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528273 6.988321 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146770 6.635927 8.274186 6.575661 4.716038 27 C 5.187957 5.823427 7.003798 5.292695 4.105375 28 C 7.332083 7.776324 9.373385 7.633562 5.959289 29 C 6.545842 7.093223 8.268654 6.555640 5.487094 30 C 7.507947 7.980722 9.375634 7.629160 6.285987 31 C 8.879505 9.308843 10.672513 8.926970 7.694594 32 H 1.090641 2.805694 2.628631 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155422 3.522552 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155589 5.039704 3.415712 5.652005 6.463824 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754555 6.230478 5.511267 43 H 4.934082 5.325255 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334676 6.778896 8.536800 6.902035 4.844268 46 H 4.531229 5.256044 6.165897 4.509332 3.695564 47 H 8.270656 8.661518 10.351786 8.615392 6.853900 48 H 7.004953 7.550322 8.521474 6.865168 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185162 6.825058 4.135122 4.807207 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080081 25 C 4.523832 4.143242 7.337623 5.119456 4.774762 26 C 9.087278 9.062015 2.503305 10.448241 10.429215 27 C 8.077985 7.488742 2.473292 9.367049 8.854534 28 C 10.277130 10.048686 3.768772 11.628327 11.426179 29 C 9.392897 8.650046 3.749521 10.663366 10.002916 30 C 10.419166 9.869253 4.258906 11.731106 11.237903 31 C 11.761241 11.082806 5.685944 13.057178 12.439401 32 H 2.761581 3.824062 4.306196 3.977804 4.789455 33 H 4.117272 4.454049 3.617667 5.440106 5.704797 34 H 2.947996 4.202087 4.637298 4.235028 5.204269 35 H 4.566873 3.786209 4.039148 5.583880 4.947038 36 H 3.394651 2.931280 5.316834 4.169761 3.784819 37 H 4.568017 4.564957 4.303040 5.521098 5.514580 38 H 3.952273 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694969 7.053574 4.010628 5.209779 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392088 4.657556 8.076701 5.859172 5.171173 45 H 9.207922 9.452220 2.733507 10.575139 10.796884 46 H 7.318929 6.535604 2.657481 8.560203 7.886826 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732035 8.733668 4.614226 10.944493 10.048944 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878577 2.532867 9.734273 0.000000 25 C 2.085930 7.652773 5.207255 8.105099 0.000000 26 C 8.906062 3.021466 11.032090 1.398743 9.206074 27 C 8.104370 3.763967 9.682222 1.398494 7.991895 28 C 9.983142 4.400942 12.126402 2.417226 10.079468 29 C 9.272602 4.943520 10.907278 2.417659 8.979581 30 C 10.153709 5.204283 12.074606 2.792577 9.980228 31 C 11.406184 6.607973 13.338695 4.219634 11.089594 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776884 6.089426 4.642014 3.879258 34 H 2.643291 4.396711 5.189316 5.919740 4.126105 35 H 6.313288 4.840973 5.711874 4.818384 6.491321 36 H 5.974599 5.788528 4.304078 6.340357 6.423948 37 H 6.864766 4.694049 5.912775 5.331810 7.509856 38 H 3.744700 5.587409 5.047728 5.585458 3.223566 39 H 4.672182 7.181953 3.363874 7.314763 4.223449 40 H 4.584977 8.497380 2.156069 9.953545 5.815334 41 H 5.640007 9.352902 2.136454 9.738871 5.285546 42 H 1.077141 6.814443 4.892896 8.220883 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501057 5.733566 8.715813 1.076988 45 H 9.008636 2.724177 11.278828 2.156086 9.527892 46 H 7.515229 4.023431 8.777868 2.138730 7.299215 47 H 10.822130 5.060444 13.114495 3.397066 10.976557 48 H 9.635638 5.881501 11.055417 3.397676 9.127192 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695712 4.976481 6.799529 6.207601 7.024774 34 H 6.917452 6.425251 8.151045 7.736710 8.517259 35 H 6.166104 4.570981 7.090868 5.751037 6.917363 36 H 7.647262 6.265176 8.686719 7.492938 8.623365 37 H 6.512471 5.468169 7.586727 6.707486 7.675705 38 H 6.887036 5.273187 7.747541 6.349468 7.517192 39 H 8.693799 6.914007 9.572503 7.983095 9.260645 40 H 11.119434 10.200984 12.348086 11.524666 12.538537 41 H 11.113132 9.380813 12.035426 10.449414 11.737684 42 H 9.182987 8.602499 10.339677 9.826352 10.637056 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819656 8.462146 10.591194 9.341059 10.375153 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341729 3.322684 0.000000 34 H 9.886200 2.565254 1.773228 0.000000 35 H 8.152847 3.051509 4.234167 4.681991 0.000000 36 H 9.892024 2.505136 4.715656 4.516773 1.771068 37 H 8.973440 2.479929 4.891426 4.823017 1.768440 38 H 8.687986 4.021713 2.538026 3.479886 3.448039 39 H 10.405958 4.269856 4.487346 4.652021 3.446318 40 H 13.891122 4.515133 6.118417 4.702040 6.468377 41 H 12.874676 5.757678 6.553065 6.206234 5.492550 42 H 11.935946 4.685965 3.633571 2.541752 6.704944 43 H 6.618128 5.157119 4.593348 5.157134 5.899030 44 H 11.396493 6.843621 4.766000 5.174036 7.100777 45 H 4.570972 6.836607 5.865848 6.895586 6.650215 46 H 4.586522 5.539876 4.524849 5.958692 3.686551 47 H 2.666467 8.938910 7.668180 8.969828 8.116811 48 H 2.667200 8.010819 6.718753 8.293273 5.949862 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789101 0.000000 39 H 3.046413 4.599159 2.390657 0.000000 40 H 4.994811 6.192374 5.970176 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285203 42 H 6.209644 6.989640 4.556365 5.338330 4.225032 43 H 6.830799 5.667518 6.562436 8.233632 9.334850 44 H 7.100690 8.264437 3.741259 4.581384 6.583572 45 H 7.981682 6.759173 7.385355 9.195620 11.159104 46 H 5.409167 4.819028 4.404673 5.906514 9.444261 47 H 9.681142 8.514744 8.760338 10.623424 13.249251 48 H 7.714051 7.088326 6.465684 7.962733 11.861757 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482558 4.154860 9.288147 0.000000 45 H 11.553777 9.165595 2.252286 10.218985 0.000000 46 H 8.366585 8.073567 4.772864 7.742008 4.281010 47 H 13.082165 11.133673 4.696172 11.496045 2.449883 48 H 10.389575 10.275605 6.323406 9.379097 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952457150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554216563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3337 2784. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000679 -0.000003333 -0.000001950 2 9 0.000000374 -0.000003650 -0.000001161 3 9 0.000000354 -0.000000277 -0.000000839 4 8 -0.000000187 0.000001242 0.000000703 5 7 -0.000000846 -0.000001734 0.000003084 6 7 0.000000260 0.000000244 -0.000001530 7 7 -0.000000872 -0.000000390 0.000003948 8 7 -0.000001331 -0.000002737 0.000005384 9 7 -0.000000246 0.000005391 0.000000849 10 6 0.000000241 -0.000000113 -0.000000297 11 6 0.000000468 -0.000000739 -0.000001973 12 6 -0.000000341 -0.000001855 0.000001335 13 6 -0.000000037 -0.000000410 -0.000000045 14 6 0.000000793 0.000000997 -0.000003401 15 6 0.000000447 -0.000001105 -0.000001834 16 6 0.000000157 -0.000002074 -0.000000728 17 6 -0.000000070 0.000001335 -0.000000115 18 6 0.000000271 -0.000000615 -0.000001282 19 6 0.000000621 -0.000001989 -0.000000806 20 6 0.000000073 0.000001410 -0.000000269 21 6 -0.000000921 -0.000003032 0.000003828 22 6 0.000000443 -0.000002550 -0.000001573 23 6 -0.000000141 -0.000000351 -0.000000849 24 6 0.000000272 0.000000722 -0.000000774 25 6 -0.000001121 -0.000000576 0.000005309 26 6 0.000000220 0.000000011 -0.000000717 27 6 0.000000122 0.000002636 -0.000000558 28 6 0.000000170 0.000001264 -0.000000430 29 6 -0.000000136 0.000003831 0.000000044 30 6 -0.000000070 0.000003133 -0.000000007 31 6 -0.000000626 0.000004438 0.000000633 32 1 0.000000662 -0.000001945 -0.000002604 33 1 -0.000000391 -0.000001691 0.000001771 34 1 -0.000000063 -0.000003392 0.000000695 35 1 0.000000618 0.000002294 -0.000002725 36 1 0.000000844 0.000001363 -0.000003419 37 1 0.000001119 0.000000753 -0.000004669 38 1 -0.000000569 0.000001456 0.000001958 39 1 -0.000000155 0.000002658 0.000000341 40 1 0.000000383 -0.000003340 -0.000001371 41 1 -0.000000064 0.000002696 -0.000000068 42 1 -0.000000505 -0.000004518 0.000002925 43 1 0.000000516 -0.000003495 -0.000001606 44 1 -0.000001566 0.000000381 0.000006315 45 1 0.000000347 -0.000001447 -0.000001242 46 1 0.000000011 0.000003114 -0.000000343 47 1 0.000000067 0.000000700 -0.000000406 48 1 -0.000000275 0.000005291 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000065 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= -6.82D-12 DEPred=-1.46D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.10046522D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004616 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 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2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80445 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00001 0.00001 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0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000046 0.000004 NO Predicted change in Energy=-2.070629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575579 2.602845 2 9 0 -3.555521 -0.939211 1.736259 3 9 0 -6.925954 -0.954101 -1.501485 4 8 0 -0.782206 0.310150 -1.217507 5 7 0 -2.177677 1.986196 0.806243 6 7 0 1.561677 -1.046283 0.238707 7 7 0 -1.968595 2.726230 -0.303377 8 7 0 -3.789750 3.459416 0.799847 9 7 0 8.652825 0.785353 -1.743777 10 6 0 -1.501967 -0.187013 -0.117408 11 6 0 -0.865042 -1.549566 0.272167 12 6 0 -1.372004 0.812385 1.051570 13 6 0 -2.968246 -0.396563 -0.486173 14 6 0 -0.773318 -2.476902 -0.936304 15 6 0 0.490033 -1.368812 0.889339 16 6 0 -3.929120 -0.765155 0.447851 17 6 0 -3.408111 -0.224603 -1.795767 18 6 0 2.653998 -0.937594 1.067522 19 6 0 -5.261119 -0.958825 0.142346 20 6 0 -4.735914 -0.409044 -2.155709 21 6 0 -3.272580 2.426759 1.439589 22 6 0 2.394062 -1.187709 2.387596 23 6 0 -5.639506 -0.773213 -1.175265 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960327 3.596861 -0.258782 26 6 0 5.119907 -0.547949 1.251941 27 6 0 4.023283 -0.240701 -0.870668 28 6 0 6.329639 -0.198261 0.684510 29 6 0 5.228552 0.109704 -1.449173 30 6 0 6.390556 0.133351 -0.673023 31 6 0 7.638652 0.493256 -1.263968 32 1 0 -1.521596 -1.989182 1.023946 33 1 0 -0.327899 1.109802 1.131725 34 1 0 -1.694877 0.379519 1.993346 35 1 0 -0.095305 -2.053732 -1.672948 36 1 0 -1.753096 -2.610030 -1.391976 37 1 0 -0.396274 -3.451813 -0.632675 38 1 0 -1.016359 1.248828 -1.307189 39 1 0 -2.679272 0.054727 -2.541712 40 1 0 -5.972490 -1.239963 0.903171 41 1 0 -5.070490 -0.274781 -3.173320 42 1 0 -3.641632 1.975381 2.345288 43 1 0 3.068412 -1.165612 3.226094 44 1 0 -3.080741 4.355182 -1.014000 45 1 0 5.090448 -0.809597 2.300159 46 1 0 3.118801 -0.260866 -1.459968 47 1 0 7.229058 -0.182724 1.282662 48 1 0 5.277295 0.366069 -2.497567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524672 4.239919 6.278903 0.000000 5 N 4.943223 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074777 4.847762 7 N 5.856291 4.484853 6.289333 2.842639 1.350046 8 N 7.009561 4.503293 5.883114 4.799261 2.183849 9 N 9.330413 12.811264 15.677461 9.461638 11.191265 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546210 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953802 4.153040 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245426 9.918446 4.311116 5.653486 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588563 21 C 5.786579 3.390844 5.781632 4.212144 1.339416 22 C 1.711089 5.990286 10.101595 5.032795 5.785771 23 C 7.458874 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617700 11.062508 5.106282 6.648263 25 C 6.974694 4.991032 6.162934 4.057811 2.083522 26 C 4.695918 8.697741 12.363215 6.455187 7.737911 27 C 4.961599 8.045014 10.990572 4.849377 6.798750 28 C 6.066680 9.968529 13.455877 7.379329 8.784139 29 C 6.276377 9.402507 12.201084 6.018560 7.966201 30 C 6.750103 10.289775 13.386499 7.195571 8.890213 31 C 8.173335 11.677450 14.638273 8.422977 10.142730 32 H 2.790246 2.397223 6.054443 3.295107 4.035030 33 H 3.243304 3.870589 7.397826 2.522841 2.072603 34 H 3.182719 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983767 6.920719 2.503436 5.177226 36 H 4.821987 3.978219 5.432547 3.082291 5.112507 37 H 3.909388 4.680369 7.044865 3.826661 5.900493 38 H 5.133772 4.527409 6.309831 0.971590 2.521700 39 H 6.389511 4.478477 4.487106 2.327578 3.897560 40 H 6.933890 2.574146 2.602534 5.817145 4.981776 41 H 8.296690 5.180789 2.588292 4.749392 5.414546 42 H 5.646881 2.978789 5.845195 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062237 6.581111 44 H 7.928733 5.984976 6.573568 4.656926 3.121042 45 H 4.426277 8.665307 12.604257 6.936560 7.929305 46 H 4.887393 7.431191 10.068734 3.950026 6.183663 47 H 6.765477 10.820589 14.446829 8.406790 9.665291 48 H 7.096329 9.881684 12.314801 6.193483 8.313639 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587457 10.892948 12.978378 0.000000 10 C 3.201731 2.956232 4.401334 10.330072 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566774 2.419629 3.593833 10.407300 1.543437 13 C 4.633334 3.283984 4.146961 11.748522 1.526391 14 C 2.979852 5.376045 6.881347 10.007321 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501966 4.074036 4.241500 12.865172 2.558288 17 C 5.432590 3.606501 4.522704 12.103259 2.540017 18 C 1.375469 6.055687 7.805590 6.845281 4.386284 19 C 6.824037 4.961755 4.702987 14.149115 3.846347 20 C 6.767492 4.573743 4.959386 13.448219 3.829148 21 C 6.072411 2.197269 1.320270 12.451639 3.520101 22 C 2.308807 6.449265 7.896597 7.754568 4.738721 23 C 7.343768 5.146055 5.023724 14.388296 4.310675 24 C 2.447194 6.821750 8.732764 5.378979 5.498713 25 C 6.500369 1.320424 1.351861 12.040560 4.057647 26 C 3.733093 7.961540 9.779844 4.820117 6.771603 27 C 2.817655 6.710223 8.804826 4.821593 5.576619 28 C 4.863265 8.853771 10.760759 3.501609 7.872564 29 C 4.198954 7.743254 9.879697 3.502704 6.867426 30 C 5.053797 8.759855 10.810674 2.586403 7.918540 31 C 6.446537 9.910000 11.986067 1.159346 9.237332 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002779 2.713713 4.197051 9.435421 2.149535 34 H 3.964444 3.294982 3.911354 11.009347 2.193959 35 H 2.723044 5.313470 7.082261 9.197565 2.807675 36 H 4.011502 5.450427 6.766847 10.951510 2.749291 37 H 3.221716 6.383482 7.831530 10.053572 3.485251 38 H 3.782010 2.024132 4.125287 9.690125 1.926924 39 H 5.189277 3.556983 4.898068 11.383626 2.705870 40 H 7.565891 5.763473 5.182585 15.000269 4.704876 41 H 7.498185 5.183087 5.600944 13.838238 4.699006 42 H 6.375152 3.221530 2.147717 13.011160 3.913947 43 H 3.347980 7.278395 8.620437 7.726031 5.746741 44 H 7.231676 2.096506 2.143625 12.286285 4.891619 45 H 4.093633 8.313275 9.966609 5.620303 7.049268 46 H 2.434546 6.011825 8.165496 5.639197 4.812424 47 H 5.827073 9.776213 11.615180 3.481899 8.842568 48 H 4.825738 7.930180 10.131783 3.483992 7.206210 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535403 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468623 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528302 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635930 8.274187 6.575665 4.716040 27 C 5.187959 5.823496 7.003828 5.292663 4.105377 28 C 7.332086 7.776338 9.373392 7.633560 5.959291 29 C 6.545844 7.093294 8.268686 6.555609 5.487095 30 C 7.507949 7.980767 9.375654 7.629143 6.285988 31 C 8.879507 9.308893 10.672536 8.926950 7.694595 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511267 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778870 8.536790 6.902054 4.844270 46 H 4.531230 5.256141 6.165941 4.509282 3.695567 47 H 8.270659 8.661518 10.351787 8.615397 6.853902 48 H 7.004954 7.550414 8.521517 6.865125 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185166 6.825074 4.135131 4.807212 22 C 6.627502 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711514 1.466544 9.225508 9.080091 25 C 4.523833 4.143237 7.337644 5.119455 4.774757 26 C 9.087278 9.062018 2.503306 10.448240 10.429217 27 C 8.078011 7.488770 2.473293 9.367071 8.854558 28 C 10.277136 10.048694 3.768772 11.628331 11.426186 29 C 9.392925 8.650077 3.749522 10.663390 10.002943 30 C 10.419184 9.869274 4.258906 11.731122 11.237922 31 C 11.761262 11.082829 5.685943 13.057196 12.439422 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617688 5.440106 5.704797 34 H 2.947995 4.202084 4.637312 4.235026 5.204267 35 H 4.566876 3.786222 4.039135 5.583882 4.947050 36 H 3.394645 2.931277 5.316827 4.169755 3.784816 37 H 4.568005 4.564956 4.303037 5.521083 5.514576 38 H 3.952274 2.851348 4.887864 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345662 4.694976 7.053586 4.010643 5.209790 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657549 8.076722 5.859169 5.171164 45 H 9.207911 9.452213 2.733507 10.575130 10.796878 46 H 7.318967 6.535645 2.657482 8.560235 7.886859 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732073 8.733710 4.614226 10.944527 10.048981 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878612 2.532867 9.734281 0.000000 25 C 2.085930 7.652771 5.207253 8.105142 0.000000 26 C 8.906062 3.021463 11.032092 1.398743 9.206080 27 C 8.104458 3.763969 9.682244 1.398495 7.992002 28 C 9.983160 4.400940 12.126408 2.417226 10.079495 29 C 9.272699 4.943522 10.907303 2.417659 8.979701 30 C 10.153770 5.204282 12.074623 2.792577 9.980306 31 C 11.406255 6.607972 13.338715 4.219633 11.089685 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776882 6.089427 4.642050 3.879259 34 H 2.643290 4.396710 5.189315 5.919765 4.126103 35 H 6.313300 4.840967 5.711881 4.818366 6.491333 36 H 5.974599 5.788530 4.304074 6.340345 6.423942 37 H 6.864766 4.694058 5.912765 5.331799 7.509857 38 H 3.744709 5.587407 5.047727 5.585484 3.223574 39 H 4.672184 7.181952 3.363874 7.314775 4.223443 40 H 4.584987 8.497379 2.156068 9.953552 5.815335 41 H 5.640011 9.352901 2.136455 9.738879 5.285539 42 H 1.077141 6.814435 4.892910 8.220911 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501056 5.733561 8.715859 1.076988 45 H 9.008597 2.724172 11.278821 2.156087 9.527855 46 H 7.515352 4.023436 8.777899 2.138731 7.299363 47 H 10.822127 5.060440 13.114497 3.397067 10.976560 48 H 9.635767 5.881503 11.055451 3.397677 9.127354 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695716 4.976567 6.799547 6.207687 7.024828 34 H 6.917454 6.425310 8.151058 7.736770 8.517298 35 H 6.166100 4.570941 7.090860 5.750999 6.917339 36 H 7.647264 6.265144 8.686716 7.492905 8.623346 37 H 6.512485 5.468123 7.586731 6.707440 7.675682 38 H 6.887039 5.273257 7.747556 6.349541 7.517237 39 H 8.693803 6.914037 9.572512 7.983129 9.260668 40 H 11.119434 10.201006 12.348091 11.524690 12.538552 41 H 11.113134 9.380836 12.035433 10.449439 11.737702 42 H 9.182983 8.602576 10.339688 9.826437 10.637109 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819664 8.462259 10.591224 9.341188 10.375239 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341787 3.322684 0.000000 34 H 9.886243 2.565250 1.773227 0.000000 35 H 8.152823 3.051509 4.234174 4.681992 0.000000 36 H 9.892002 2.505139 4.715655 4.516769 1.771068 37 H 8.973413 2.479925 4.891432 4.823014 1.768440 38 H 8.688036 4.021711 2.538032 3.479888 3.448045 39 H 10.405984 4.269858 4.487346 4.652018 3.446336 40 H 13.891139 4.515127 6.118418 4.702040 6.468378 41 H 12.874696 5.757678 6.553064 6.206231 5.492563 42 H 11.936006 4.685964 3.633565 2.541750 6.704954 43 H 6.618126 5.157121 4.593345 5.157133 5.899023 44 H 11.396593 6.843618 4.766001 5.174035 7.100789 45 H 4.570970 6.836612 5.865817 6.895561 6.650224 46 H 4.586521 5.539873 4.524969 5.958773 3.686490 47 H 2.666466 8.938913 7.668181 8.969828 8.116809 48 H 2.667199 8.010817 6.718861 8.293351 5.949813 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046412 4.599165 2.390649 0.000000 40 H 4.994805 6.192357 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556373 5.338335 4.225049 43 H 6.830802 5.667527 6.562433 8.233631 9.334849 44 H 7.100682 8.264438 3.741265 4.581374 6.583571 45 H 7.981698 6.759212 7.385334 9.195614 11.159094 46 H 5.409119 4.818953 4.404777 5.906557 9.444291 47 H 9.681146 8.514760 8.760340 10.623428 13.249250 48 H 7.714006 7.088261 6.465782 7.962778 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391718 7.460988 0.000000 44 H 5.482547 4.154861 9.288145 0.000000 45 H 11.553772 9.165553 2.252273 10.218948 0.000000 46 H 8.366615 8.073675 4.772870 7.742164 4.281011 47 H 13.082168 11.133665 4.696165 11.496051 2.449882 48 H 10.389609 10.275719 6.323410 9.379272 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938570042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540329583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1269 575. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000551 -0.000003475 -0.000002282 2 9 0.000000345 -0.000003688 -0.000000867 3 9 0.000000081 -0.000000313 -0.000000982 4 8 -0.000000204 0.000001674 0.000000496 5 7 -0.000000552 -0.000002067 0.000003004 6 7 0.000000434 0.000000155 -0.000001234 7 7 -0.000001110 -0.000000089 0.000004137 8 7 -0.000001025 -0.000002109 0.000004926 9 7 -0.000000558 0.000005485 0.000000921 10 6 -0.000000236 -0.000000660 0.000000240 11 6 0.000000565 -0.000000626 -0.000002031 12 6 -0.000000181 -0.000002089 0.000001350 13 6 0.000000225 -0.000000270 -0.000000587 14 6 0.000000771 0.000001104 -0.000003170 15 6 0.000000520 -0.000001048 -0.000001739 16 6 0.000000361 -0.000001889 -0.000000788 17 6 0.000000014 0.000001343 0.000000073 18 6 0.000000398 -0.000000547 -0.000001297 19 6 -0.000000088 -0.000002066 -0.000001193 20 6 -0.000000052 0.000001350 -0.000000189 21 6 -0.000000688 -0.000003299 0.000003496 22 6 0.000000503 -0.000002494 -0.000001663 23 6 0.000000573 -0.000000253 -0.000000517 24 6 0.000000085 0.000000638 -0.000000906 25 6 -0.000001500 -0.000000760 0.000005296 26 6 0.000000191 0.000000016 -0.000000986 27 6 -0.000000119 0.000002577 -0.000000128 28 6 -0.000000071 0.000001184 -0.000000368 29 6 -0.000000128 0.000003843 0.000000118 30 6 -0.000000176 0.000003176 0.000000131 31 6 0.000000214 0.000004387 0.000000357 32 1 0.000000739 -0.000001992 -0.000002552 33 1 -0.000000340 -0.000001718 0.000001639 34 1 -0.000000105 -0.000003373 0.000000809 35 1 0.000000586 0.000002332 -0.000002742 36 1 0.000000764 0.000001318 -0.000003475 37 1 0.000001149 0.000000741 -0.000004697 38 1 -0.000000465 0.000001504 0.000001914 39 1 -0.000000167 0.000002609 0.000000322 40 1 0.000000493 -0.000003331 -0.000001312 41 1 -0.000000088 0.000002693 0.000000021 42 1 -0.000000748 -0.000004581 0.000003217 43 1 0.000000491 -0.000003429 -0.000001641 44 1 -0.000001608 0.000000329 0.000006456 45 1 0.000000336 -0.000001490 -0.000001165 46 1 -0.000000029 0.000003131 -0.000000368 47 1 0.000000106 0.000000702 -0.000000431 48 1 -0.000000256 0.000005364 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006456 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000075 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= -2.73D-11 DEPred=-2.07D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.47744759D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004782 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.296350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575619 2.602849 2 9 0 -3.555522 -0.939180 1.736271 3 9 0 -6.925960 -0.954079 -1.501470 4 8 0 -0.782201 0.310116 -1.217515 5 7 0 -2.177648 1.986195 0.806218 6 7 0 1.561670 -1.046296 0.238715 7 7 0 -1.968554 2.726218 -0.303408 8 7 0 -3.789707 3.459429 0.799800 9 7 0 8.652789 0.785440 -1.743771 10 6 0 -1.501964 -0.187031 -0.117409 11 6 0 -0.865048 -1.549585 0.272178 12 6 0 -1.371986 0.812378 1.051558 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773334 -2.476933 -0.936283 15 6 0 0.490028 -1.368834 0.889347 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408108 -0.224625 -1.795766 18 6 0 2.653993 -0.937612 1.067529 19 6 0 -5.261124 -0.958798 0.142361 20 6 0 -4.735914 -0.409056 -2.155703 21 6 0 -3.272550 2.426773 1.439554 22 6 0 2.394061 -1.187741 2.387601 23 6 0 -5.639509 -0.773200 -1.175253 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960280 3.596857 -0.258826 26 6 0 5.119909 -0.548010 1.251929 27 6 0 4.023253 -0.240623 -0.870643 28 6 0 6.329636 -0.198301 0.684499 29 6 0 5.228516 0.109804 -1.449147 30 6 0 6.390534 0.133392 -0.673015 31 6 0 7.638624 0.493321 -1.263961 32 1 0 -1.521604 -1.989189 1.023963 33 1 0 -0.327878 1.109784 1.131704 34 1 0 -1.694862 0.379528 1.993340 35 1 0 -0.095329 -2.053769 -1.672938 36 1 0 -1.753115 -2.610067 -1.391946 37 1 0 -0.396287 -3.451841 -0.632648 38 1 0 -1.016342 1.248797 -1.307203 39 1 0 -2.679267 0.054686 -2.541715 40 1 0 -5.972496 -1.239916 0.903191 41 1 0 -5.070490 -0.274804 -3.173315 42 1 0 -3.641612 1.975407 2.345256 43 1 0 3.068412 -1.165644 3.226098 44 1 0 -3.080684 4.355173 -1.014050 45 1 0 5.090465 -0.809724 2.300131 46 1 0 3.118760 -0.260744 -1.459929 47 1 0 7.229065 -0.182811 1.282636 48 1 0 5.277244 0.366231 -2.497527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332898 8.664676 3.074767 4.847737 7 N 5.856311 4.484852 6.289341 2.842635 1.350046 8 N 7.009586 4.503286 5.883110 4.799253 2.183849 9 N 9.330414 12.811240 15.677438 9.461602 11.191185 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546229 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155522 7.802878 2.979313 4.287146 16 C 5.207236 1.352726 3.580033 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918444 4.311111 5.653466 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786604 3.390833 5.781624 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032800 5.785772 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062501 5.106267 6.648225 25 C 6.974717 4.991028 6.162938 4.057804 2.083522 26 C 4.695920 8.697742 12.363214 6.455187 7.737906 27 C 4.961596 8.044987 10.990551 4.849332 6.798658 28 C 6.066682 9.968524 13.455871 7.379320 8.784117 29 C 6.276375 9.402478 12.201060 6.018513 7.966102 30 C 6.750103 10.289757 13.386483 7.195543 8.890149 31 C 8.173336 11.677430 14.638254 8.422946 10.142657 32 H 2.790240 2.397233 6.054447 3.295109 4.035031 33 H 3.243327 3.870587 7.397826 2.522837 2.072604 34 H 3.182740 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983769 6.920711 2.503429 5.177217 36 H 4.821975 3.978226 5.432551 3.082300 5.112512 37 H 3.909367 4.680386 7.044877 3.826659 5.900493 38 H 5.133785 4.527407 6.309833 0.971590 2.521693 39 H 6.389515 4.478478 4.487105 2.327576 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588290 4.749391 5.414549 42 H 5.646908 2.978773 5.845180 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062243 6.581113 44 H 7.928754 5.984974 6.573575 4.656920 3.121043 45 H 4.426281 8.665321 12.604264 6.936575 7.929338 46 H 4.887387 7.431152 10.068706 3.949955 6.183534 47 H 6.765480 10.820592 14.446828 8.406790 9.665288 48 H 7.096326 9.881645 12.314769 6.193420 8.313508 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892851 12.978277 0.000000 10 C 3.201720 2.956234 4.401331 10.330042 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407243 1.543436 13 C 4.633327 3.283990 4.146958 11.748494 1.526391 14 C 2.979864 5.376045 6.881344 10.007343 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074039 4.241493 12.865147 2.558287 17 C 5.432582 3.606511 4.522703 12.103230 2.540016 18 C 1.375468 6.055664 7.805570 6.845281 4.386277 19 C 6.824035 4.961761 4.702981 14.149093 3.846347 20 C 6.767486 4.573753 4.959384 13.448192 3.829147 21 C 6.072388 2.197268 1.320271 12.451556 3.520096 22 C 2.308807 6.449265 7.896600 7.754570 4.738723 23 C 7.343764 5.146062 5.023719 14.388272 4.310674 24 C 2.447192 6.821705 8.732722 5.378979 5.498698 25 C 6.500342 1.320424 1.351860 12.040452 4.057646 26 C 3.733090 7.961530 9.779839 4.820119 6.771602 27 C 2.817654 6.710116 8.804721 4.821594 5.576581 28 C 4.863262 8.853741 10.760733 3.501611 7.872556 29 C 4.198953 7.743137 9.879580 3.502704 6.867387 30 C 5.053795 8.759778 10.810597 2.586403 7.918515 31 C 6.446536 9.909912 11.985977 1.159346 9.237305 32 H 3.318469 4.919018 5.906097 10.903082 2.133281 33 H 3.002749 2.713710 4.197053 9.435355 2.149533 34 H 3.964427 3.294983 3.911356 11.009298 2.193960 35 H 2.723062 5.313461 7.082247 9.197592 2.807669 36 H 4.011514 5.450438 6.766849 10.951534 2.749296 37 H 3.221725 6.383481 7.831530 10.053602 3.485251 38 H 3.781991 2.024126 4.125277 9.690066 1.926925 39 H 5.189268 3.556996 4.898069 11.383594 2.705870 40 H 7.565889 5.763476 5.182577 15.000248 4.704875 41 H 7.498180 5.183099 5.600942 13.838212 4.699006 42 H 6.375134 3.221530 2.147717 13.011089 3.913943 43 H 3.347980 7.278395 8.620442 7.726033 5.746743 44 H 7.231648 2.096506 2.143625 12.286166 4.891620 45 H 4.093628 8.313306 9.966650 5.620306 7.049281 46 H 2.434546 6.011676 8.165353 5.639197 4.812368 47 H 5.827070 9.776205 11.615179 3.481901 8.842568 48 H 4.825738 7.930024 10.131626 3.483991 7.206158 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389901 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468623 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528272 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146770 6.635926 8.274185 6.575662 4.716038 27 C 5.187957 5.823424 7.003796 5.292696 4.105374 28 C 7.332083 7.776322 9.373385 7.633562 5.959289 29 C 6.545842 7.093220 8.268652 6.555642 5.487093 30 C 7.507947 7.980720 9.375633 7.629161 6.285987 31 C 8.879505 9.308841 10.672512 8.926971 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155422 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652005 6.463825 41 H 5.584106 5.719305 3.413944 5.321583 6.972912 42 H 4.942926 2.859631 3.754554 6.230477 5.511267 43 H 4.934082 5.325254 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009791 45 H 6.334676 6.778895 8.536800 6.902036 4.844268 46 H 4.531228 5.256040 6.165896 4.509334 3.695564 47 H 8.270656 8.661517 10.351786 8.615392 6.853900 48 H 7.004953 7.550319 8.521472 6.865170 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614464 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185162 6.825057 4.135121 4.807206 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523832 4.143242 7.337621 5.119456 4.774762 26 C 9.087278 9.062014 2.503305 10.448241 10.429214 27 C 8.077984 7.488741 2.473292 9.367048 8.854532 28 C 10.277130 10.048685 3.768772 11.628326 11.426178 29 C 9.392896 8.650044 3.749521 10.663365 10.002914 30 C 10.419165 9.869252 4.258906 11.731106 11.237902 31 C 11.761241 11.082804 5.685944 13.057177 12.439400 32 H 2.761582 3.824062 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617666 5.440106 5.704796 34 H 2.947996 4.202088 4.637297 4.235028 5.204269 35 H 4.566872 3.786207 4.039150 5.583879 4.947037 36 H 3.394651 2.931281 5.316834 4.169761 3.784820 37 H 4.568019 4.564957 4.303040 5.521099 5.514580 38 H 3.952274 2.851353 4.887852 4.999288 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345647 4.694968 7.053574 4.010626 5.209778 43 H 7.539528 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657557 8.076699 5.859172 5.171174 45 H 9.207922 9.452220 2.733507 10.575140 10.796884 46 H 7.318928 6.535603 2.657480 8.560202 7.886824 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732033 8.733666 4.614226 10.944492 10.048942 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762303 8.797955 0.000000 24 C 7.878575 2.532867 9.734272 0.000000 25 C 2.085930 7.652772 5.207255 8.105097 0.000000 26 C 8.906061 3.021466 11.032090 1.398743 9.206072 27 C 8.104366 3.763967 9.682221 1.398494 7.991890 28 C 9.983141 4.400943 12.126402 2.417226 10.079465 29 C 9.272598 4.943520 10.907277 2.417659 8.979576 30 C 10.153706 5.204283 12.074605 2.792577 9.980223 31 C 11.406180 6.607973 13.338694 4.219634 11.089589 32 H 4.768568 4.223063 4.824139 5.677384 5.909251 33 H 3.240421 3.776884 6.089426 4.642012 3.879258 34 H 2.643292 4.396711 5.189317 5.919738 4.126105 35 H 6.313287 4.840975 5.711872 4.818385 6.491320 36 H 5.974599 5.788528 4.304079 6.340358 6.423949 37 H 6.864766 4.694048 5.912776 5.331810 7.509856 38 H 3.744699 5.587409 5.047728 5.585456 3.223565 39 H 4.672182 7.181952 3.363874 7.314762 4.223450 40 H 4.584976 8.497380 2.156069 9.953544 5.815334 41 H 5.640006 9.352902 2.136454 9.738870 5.285546 42 H 1.077141 6.814444 4.892894 8.220882 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733567 8.715810 1.076988 45 H 9.008636 2.724177 11.278828 2.156086 9.527891 46 H 7.515224 4.023431 8.777866 2.138730 7.299209 47 H 10.822129 5.060444 13.114495 3.397067 10.976554 48 H 9.635632 5.881500 11.055416 3.397676 9.127186 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709177 3.710024 2.447097 2.447448 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695711 4.976478 6.799527 6.207598 7.024771 34 H 6.917451 6.425249 8.151044 7.736707 8.517257 35 H 6.166106 4.570983 7.090870 5.751039 6.917365 36 H 7.647262 6.265178 8.686720 7.492940 8.623367 37 H 6.512471 5.468170 7.586727 6.707487 7.675705 38 H 6.887035 5.273184 7.747539 6.349465 7.517189 39 H 8.693798 6.914005 9.572502 7.983093 9.260644 40 H 11.119434 10.200984 12.348086 11.524665 12.538537 41 H 11.113131 9.380812 12.035425 10.449412 11.737683 42 H 9.182987 8.602496 10.339676 9.826349 10.637054 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819653 8.462141 10.591190 9.341053 10.375148 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341725 3.322683 0.000000 34 H 9.886198 2.565254 1.773228 0.000000 35 H 8.152849 3.051509 4.234166 4.681991 0.000000 36 H 9.892025 2.505136 4.715656 4.516773 1.771068 37 H 8.973441 2.479930 4.891425 4.823018 1.768440 38 H 8.687983 4.021713 2.538026 3.479885 3.448039 39 H 10.405957 4.269856 4.487346 4.652022 3.446316 40 H 13.891121 4.515134 6.118417 4.702040 6.468376 41 H 12.874674 5.757678 6.553065 6.206235 5.492548 42 H 11.935943 4.685965 3.633572 2.541753 6.704943 43 H 6.618129 5.157119 4.593348 5.157134 5.899031 44 H 11.396487 6.843621 4.765999 5.174037 7.100776 45 H 4.570972 6.836607 5.865848 6.895586 6.650216 46 H 4.586522 5.539875 4.524845 5.958689 3.686554 47 H 2.666467 8.938910 7.668179 8.969827 8.116812 48 H 2.667200 8.010819 6.718748 8.293270 5.949864 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046414 4.599159 2.390657 0.000000 40 H 4.994811 6.192376 5.970176 4.938495 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285202 42 H 6.209643 6.989640 4.556364 5.338329 4.225030 43 H 6.830799 5.667518 6.562435 8.233632 9.334850 44 H 7.100691 8.264437 3.741259 4.581385 6.583572 45 H 7.981683 6.759172 7.385354 9.195619 11.159104 46 H 5.409169 4.819029 4.404669 5.906511 9.444260 47 H 9.681143 8.514743 8.760337 10.623423 13.249251 48 H 7.714053 7.088328 6.465680 7.962731 11.861755 41 42 43 44 45 41 H 0.000000 42 H 6.128602 0.000000 43 H 10.391719 7.460999 0.000000 44 H 5.482558 4.154860 9.288146 0.000000 45 H 11.553777 9.165596 2.252286 10.218984 0.000000 46 H 8.366583 8.073563 4.772864 7.742002 4.281010 47 H 13.082165 11.133673 4.696173 11.496042 2.449883 48 H 10.389573 10.275601 6.323406 9.379089 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953388600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555147998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3315 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2376 715. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000688 -0.000003312 -0.000001916 2 9 0.000000386 -0.000003644 -0.000001193 3 9 0.000000382 -0.000000275 -0.000000823 4 8 -0.000000184 0.000001190 0.000000723 5 7 -0.000000865 -0.000001694 0.000003059 6 7 0.000000246 0.000000234 -0.000001558 7 7 -0.000000848 -0.000000422 0.000003931 8 7 -0.000001393 -0.000002807 0.000005413 9 7 -0.000000206 0.000005381 0.000000839 10 6 0.000000295 -0.000000052 -0.000000359 11 6 0.000000460 -0.000000751 -0.000001969 12 6 -0.000000366 -0.000001830 0.000001330 13 6 -0.000000063 -0.000000426 0.000000017 14 6 0.000000792 0.000000984 -0.000003429 15 6 0.000000428 -0.000001106 -0.000001841 16 6 0.000000144 -0.000002098 -0.000000724 17 6 -0.000000082 0.000001331 -0.000000136 18 6 0.000000265 -0.000000598 -0.000001278 19 6 0.000000697 -0.000001981 -0.000000761 20 6 0.000000088 0.000001416 -0.000000277 21 6 -0.000000939 -0.000002980 0.000003881 22 6 0.000000446 -0.000002565 -0.000001574 23 6 -0.000000216 -0.000000356 -0.000000896 24 6 0.000000296 0.000000731 -0.000000747 25 6 -0.000001055 -0.000000570 0.000005337 26 6 0.000000219 0.000000010 -0.000000694 27 6 0.000000146 0.000002641 -0.000000602 28 6 0.000000191 0.000001271 -0.000000430 29 6 -0.000000140 0.000003832 0.000000029 30 6 -0.000000057 0.000003127 -0.000000016 31 6 -0.000000723 0.000004445 0.000000664 32 1 0.000000649 -0.000001940 -0.000002610 33 1 -0.000000403 -0.000001687 0.000001786 34 1 -0.000000062 -0.000003394 0.000000688 35 1 0.000000621 0.000002288 -0.000002722 36 1 0.000000853 0.000001368 -0.000003414 37 1 0.000001115 0.000000754 -0.000004666 38 1 -0.000000582 0.000001455 0.000001961 39 1 -0.000000157 0.000002662 0.000000345 40 1 0.000000370 -0.000003342 -0.000001375 41 1 -0.000000060 0.000002696 -0.000000077 42 1 -0.000000482 -0.000004515 0.000002903 43 1 0.000000521 -0.000003506 -0.000001601 44 1 -0.000001564 0.000000383 0.000006300 45 1 0.000000350 -0.000001443 -0.000001253 46 1 0.000000017 0.000003114 -0.000000342 47 1 0.000000062 0.000000699 -0.000000404 48 1 -0.000000277 0.000005284 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001940 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 0.000000080 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= -2.27D-12 DEPred=-2.30D-11 R= 9.90D-02 Trust test= 9.90D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.71347785D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005492 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 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D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.967754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575573 2.602844 2 9 0 -3.555520 -0.939216 1.736257 3 9 0 -6.925954 -0.954103 -1.501488 4 8 0 -0.782207 0.310155 -1.217505 5 7 0 -2.177681 1.986196 0.806247 6 7 0 1.561678 -1.046282 0.238705 7 7 0 -1.968600 2.726231 -0.303372 8 7 0 -3.789756 3.459413 0.799853 9 7 0 8.652830 0.785341 -1.743778 10 6 0 -1.501968 -0.187010 -0.117408 11 6 0 -0.865041 -1.549563 0.272165 12 6 0 -1.372006 0.812385 1.051572 13 6 0 -2.968246 -0.396562 -0.486174 14 6 0 -0.773316 -2.476897 -0.936307 15 6 0 0.490033 -1.368809 0.889337 16 6 0 -3.929120 -0.765157 0.447850 17 6 0 -3.408111 -0.224600 -1.795767 18 6 0 2.653999 -0.937592 1.067521 19 6 0 -5.261119 -0.958829 0.142344 20 6 0 -4.735914 -0.409042 -2.155710 21 6 0 -3.272585 2.426757 1.439594 22 6 0 2.394062 -1.187704 2.387595 23 6 0 -5.639506 -0.773214 -1.175267 24 6 0 3.949916 -0.572970 0.485798 25 6 0 -2.960333 3.596861 -0.258776 26 6 0 5.119907 -0.547940 1.251943 27 6 0 4.023288 -0.240713 -0.870672 28 6 0 6.329639 -0.198255 0.684512 29 6 0 5.228557 0.109689 -1.449177 30 6 0 6.390560 0.133345 -0.673024 31 6 0 7.638656 0.493247 -1.263969 32 1 0 -1.521595 -1.989181 1.023943 33 1 0 -0.327902 1.109804 1.131728 34 1 0 -1.694880 0.379518 1.993347 35 1 0 -0.095303 -2.053726 -1.672950 36 1 0 -1.753093 -2.610025 -1.391980 37 1 0 -0.396272 -3.451809 -0.632679 38 1 0 -1.016361 1.248832 -1.307187 39 1 0 -2.679273 0.054733 -2.541711 40 1 0 -5.972490 -1.239969 0.903168 41 1 0 -5.070490 -0.274777 -3.173321 42 1 0 -3.641635 1.975377 2.345293 43 1 0 3.068412 -1.165607 3.226094 44 1 0 -3.080748 4.355183 -1.013992 45 1 0 5.090445 -0.809577 2.300163 46 1 0 3.118807 -0.260885 -1.459974 47 1 0 7.229056 -0.182710 1.282666 48 1 0 5.277303 0.366045 -2.497573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429455 0.000000 3 F 8.719013 4.673653 0.000000 4 O 4.524670 4.239919 6.278903 0.000000 5 N 4.943219 3.364728 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074779 4.847766 7 N 5.856288 4.484853 6.289332 2.842639 1.350046 8 N 7.009557 4.503294 5.883115 4.799262 2.183849 9 N 9.330413 12.811267 15.677464 9.461643 11.191276 10 C 3.789578 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546207 2.881776 6.362777 2.397668 1.444689 13 C 4.969317 2.361899 4.123732 2.411029 2.823629 14 C 3.953803 4.153038 6.363433 2.801216 4.992789 15 C 1.744155 4.155518 7.802877 2.979312 4.287151 16 C 5.207227 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741482 3.629332 18 C 2.534165 6.245426 9.918446 4.311117 5.653489 19 C 6.516559 2.334526 2.339633 4.849759 4.315266 20 C 7.348904 4.101441 2.349761 4.126653 4.588562 21 C 5.786575 3.390845 5.781633 4.212144 1.339416 22 C 1.711089 5.990285 10.101595 5.032794 5.785770 23 C 7.458873 3.584345 1.339436 4.976829 4.850254 24 C 3.972557 7.617701 11.062509 5.106284 6.648268 25 C 6.974691 4.991032 6.162934 4.057812 2.083522 26 C 4.695918 8.697741 12.363215 6.455187 7.737912 27 C 4.961600 8.045018 10.990575 4.849384 6.798764 28 C 6.066680 9.968529 13.455878 7.379330 8.784142 29 C 6.276377 9.402511 12.201087 6.018567 7.966215 30 C 6.750103 10.289778 13.386501 7.195575 8.890222 31 C 8.173335 11.677453 14.638275 8.422982 10.142740 32 H 2.790246 2.397222 6.054443 3.295107 4.035029 33 H 3.243300 3.870589 7.397826 2.522842 2.072603 34 H 3.182716 2.295025 6.430906 3.338766 2.055168 35 H 4.383062 4.983767 6.920719 2.503437 5.177227 36 H 4.821988 3.978218 5.432546 3.082290 5.112507 37 H 3.909391 4.680367 7.044863 3.826661 5.900493 38 H 5.133769 4.527410 6.309831 0.971590 2.521700 39 H 6.389510 4.478477 4.487106 2.327578 3.897559 40 H 6.933889 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588293 4.749393 5.414545 42 H 5.646877 2.978790 5.845196 4.862389 2.124133 43 H 2.443595 6.793183 11.058124 6.062236 6.581110 44 H 7.928729 5.984977 6.573567 4.656927 3.121042 45 H 4.426277 8.665305 12.604256 6.936557 7.929299 46 H 4.887394 7.431196 10.068738 3.950036 6.183682 47 H 6.765477 10.820589 14.446829 8.406790 9.665291 48 H 7.096329 9.881690 12.314806 6.193493 8.313658 6 7 8 9 10 6 N 0.000000 7 N 5.195052 0.000000 8 N 7.018121 2.251947 0.000000 9 N 7.587458 10.892961 12.978392 0.000000 10 C 3.201732 2.956232 4.401335 10.330076 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566777 2.419629 3.593833 10.407308 1.543437 13 C 4.633335 3.283983 4.146961 11.748526 1.526392 14 C 2.979851 5.376045 6.881348 10.007319 2.538723 15 C 1.294515 4.923088 6.452622 8.843354 2.525520 16 C 5.501966 4.074036 4.241500 12.865175 2.558288 17 C 5.432591 3.606500 4.522704 12.103263 2.540017 18 C 1.375469 6.055690 7.805593 6.845281 4.386285 19 C 6.824038 4.961755 4.702988 14.149118 3.846347 20 C 6.767493 4.573742 4.959386 13.448223 3.829148 21 C 6.072415 2.197269 1.320270 12.451651 3.520101 22 C 2.308807 6.449265 7.896596 7.754568 4.738721 23 C 7.343769 5.146054 5.023725 14.388300 4.310675 24 C 2.447194 6.821756 8.732770 5.378979 5.498715 25 C 6.500373 1.320424 1.351861 12.040575 4.057647 26 C 3.733093 7.961541 9.779844 4.820117 6.771603 27 C 2.817655 6.710239 8.804841 4.821593 5.576624 28 C 4.863265 8.853774 10.760762 3.501609 7.872565 29 C 4.198955 7.743271 9.879714 3.502704 6.867431 30 C 5.053797 8.759866 10.810685 2.586403 7.918543 31 C 6.446537 9.910012 11.986080 1.159346 9.237336 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002783 2.713713 4.197051 9.435431 2.149535 34 H 3.964447 3.294982 3.911354 11.009354 2.193959 35 H 2.723042 5.313471 7.082262 9.197562 2.807676 36 H 4.011501 5.450427 6.766847 10.951507 2.749291 37 H 3.221714 6.383482 7.831530 10.053568 3.485251 38 H 3.782012 2.024132 4.125288 9.690134 1.926923 39 H 5.189278 3.556982 4.898068 11.383630 2.705870 40 H 7.565891 5.763472 5.182586 15.000272 4.704876 41 H 7.498186 5.183086 5.600943 13.838242 4.699006 42 H 6.375155 3.221530 2.147717 13.011171 3.913948 43 H 3.347980 7.278394 8.620436 7.726030 5.746740 44 H 7.231680 2.096506 2.143625 12.286302 4.891619 45 H 4.093633 8.313270 9.966603 5.620303 7.049266 46 H 2.434546 6.011847 8.165517 5.639197 4.812432 47 H 5.827074 9.776213 11.615179 3.481898 8.842568 48 H 4.825739 7.930202 10.131806 3.483992 7.206217 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847732 4.481988 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389920 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858847 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792732 2.523679 3.431083 5.994754 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528306 6.988334 5.287366 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635930 8.274187 6.575666 4.716040 27 C 5.187959 5.823507 7.003832 5.292658 4.105377 28 C 7.332086 7.776341 9.373393 7.633560 5.959291 29 C 6.545844 7.093305 8.268691 6.555604 5.487096 30 C 7.507949 7.980774 9.375657 7.629141 6.285988 31 C 8.879507 9.308900 10.672540 8.926948 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621315 34 H 2.715226 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216873 2.425019 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552344 4.882936 40 H 5.155584 5.039705 3.415712 5.651997 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754564 6.230482 5.511268 43 H 4.934082 5.325252 7.128365 5.814115 3.485650 44 H 6.436582 4.442721 4.782294 7.211630 7.009795 45 H 6.334680 6.778865 8.536788 6.902057 4.844271 46 H 4.531230 5.256156 6.165948 4.509275 3.695567 47 H 8.270659 8.661518 10.351787 8.615399 6.853902 48 H 7.004954 7.550428 8.521524 6.865119 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742103 0.000000 19 C 1.380240 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406304 4.185166 6.825077 4.135132 4.807212 22 C 6.627502 7.217569 1.368473 7.980935 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711515 1.466544 9.225509 9.080092 25 C 4.523834 4.143237 7.337647 5.119455 4.774757 26 C 9.087278 9.062018 2.503306 10.448240 10.429217 27 C 8.078015 7.488775 2.473294 9.367075 8.854562 28 C 10.277136 10.048695 3.768773 11.628332 11.426187 29 C 9.392929 8.650082 3.749522 10.663394 10.002947 30 C 10.419186 9.869277 4.258906 11.731124 11.237924 31 C 11.761265 11.082833 5.685943 13.057199 12.439426 32 H 2.761575 3.824063 4.306196 3.977798 4.789455 33 H 4.117273 4.454049 3.617691 5.440106 5.704797 34 H 2.947994 4.202084 4.637314 4.235026 5.204266 35 H 4.566875 3.786223 4.039133 5.583882 4.947051 36 H 3.394644 2.931277 5.316826 4.169753 3.784816 37 H 4.568003 4.564956 4.303037 5.521081 5.514575 38 H 3.952274 2.851347 4.887866 4.999288 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345663 4.694977 7.053588 4.010645 5.209791 43 H 7.539525 8.249238 2.209788 8.884444 9.510189 44 H 5.392087 4.657548 8.076726 5.859169 5.171163 45 H 9.207909 9.452211 2.733507 10.575128 10.796877 46 H 7.318972 6.535651 2.657482 8.560240 7.886865 47 H 11.204511 11.073746 4.641905 12.566112 12.451271 48 H 9.732078 8.733716 4.614227 10.944532 10.048986 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762313 8.797954 0.000000 24 C 7.878617 2.532867 9.734282 0.000000 25 C 2.085930 7.652771 5.207253 8.105149 0.000000 26 C 8.906062 3.021462 11.032092 1.398743 9.206081 27 C 8.104472 3.763970 9.682247 1.398495 7.992018 28 C 9.983163 4.400940 12.126409 2.417226 10.079499 29 C 9.272713 4.943522 10.907307 2.417659 8.979719 30 C 10.153780 5.204282 12.074625 2.792577 9.980318 31 C 11.406265 6.607971 13.338718 4.219633 11.089699 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776882 6.089427 4.642056 3.879259 34 H 2.643290 4.396710 5.189314 5.919769 4.126103 35 H 6.313301 4.840966 5.711881 4.818364 6.491334 36 H 5.974599 5.788530 4.304073 6.340344 6.423941 37 H 6.864766 4.694059 5.912763 5.331797 7.509858 38 H 3.744710 5.587406 5.047727 5.585487 3.223575 39 H 4.672184 7.181952 3.363874 7.314777 4.223442 40 H 4.584988 8.497378 2.156068 9.953553 5.815335 41 H 5.640011 9.352901 2.136455 9.738881 5.285538 42 H 1.077141 6.814435 4.892911 8.220916 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501056 5.733560 8.715865 1.076988 45 H 9.008590 2.724171 11.278820 2.156087 9.527849 46 H 7.515371 4.023436 8.777903 2.138731 7.299386 47 H 10.822126 5.060440 13.114497 3.397067 10.976560 48 H 9.635787 5.881503 11.055456 3.397677 9.127378 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695716 4.976580 6.799550 6.207700 7.024836 34 H 6.917454 6.425319 8.151060 7.736780 8.517304 35 H 6.166101 4.570936 7.090859 5.750994 6.917337 36 H 7.647264 6.265140 8.686716 7.492901 8.623344 37 H 6.512487 5.468116 7.586732 6.707432 7.675679 38 H 6.887039 5.273267 7.747558 6.349552 7.517243 39 H 8.693803 6.914042 9.572514 7.983134 9.260671 40 H 11.119433 10.201009 12.348091 11.524693 12.538555 41 H 11.113134 9.380839 12.035434 10.449443 11.737704 42 H 9.182982 8.602588 10.339690 9.826450 10.637117 43 H 2.913317 4.307053 4.246294 5.305729 5.284606 44 H 9.819665 8.462276 10.591228 9.341208 10.375252 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341796 3.322684 0.000000 34 H 9.886250 2.565250 1.773227 0.000000 35 H 8.152820 3.051509 4.234176 4.681992 0.000000 36 H 9.891999 2.505140 4.715655 4.516768 1.771068 37 H 8.973409 2.479925 4.891433 4.823013 1.768440 38 H 8.688044 4.021711 2.538033 3.479888 3.448046 39 H 10.405988 4.269859 4.487346 4.652017 3.446338 40 H 13.891142 4.515127 6.118419 4.702039 6.468377 41 H 12.874699 5.757679 6.553064 6.206231 5.492564 42 H 11.936015 4.685964 3.633564 2.541749 6.704955 43 H 6.618126 5.157121 4.593344 5.157133 5.899023 44 H 11.396608 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836613 5.865812 6.895557 6.650227 46 H 4.586521 5.539872 4.524987 5.958785 3.686481 47 H 2.666466 8.938913 7.668181 8.969827 8.116810 48 H 2.667199 8.010816 6.718878 8.293363 5.949806 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046412 4.599166 2.390648 0.000000 40 H 4.994804 6.192355 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715909 2.495081 4.285203 42 H 6.209647 6.989638 4.556374 5.338335 4.225051 43 H 6.830802 5.667529 6.562432 8.233631 9.334849 44 H 7.100681 8.264438 3.741266 4.581373 6.583570 45 H 7.981701 6.759217 7.385330 9.195612 11.159093 46 H 5.409113 4.818942 4.404793 5.906564 9.444296 47 H 9.681147 8.514763 8.760340 10.623428 13.249250 48 H 7.714000 7.088250 6.465797 7.962785 11.861793 41 42 43 44 45 41 H 0.000000 42 H 6.128614 0.000000 43 H 10.391718 7.460987 0.000000 44 H 5.482545 4.154861 9.288144 0.000000 45 H 11.553771 9.165546 2.252271 10.218942 0.000000 46 H 8.366620 8.073692 4.772871 7.742187 4.281011 47 H 13.082169 11.133663 4.696164 11.496051 2.449882 48 H 10.389615 10.275736 6.323410 9.379299 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2936578358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538337916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2431 925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3402 3106. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000542 -0.000003495 -0.000002311 2 9 0.000000333 -0.000003695 -0.000000833 3 9 0.000000058 -0.000000314 -0.000000995 4 8 -0.000000206 0.000001719 0.000000481 5 7 -0.000000510 -0.000002104 0.000003009 6 7 0.000000446 0.000000169 -0.000001204 7 7 -0.000001144 -0.000000064 0.000004163 8 7 -0.000000966 -0.000002029 0.000004887 9 7 -0.000000592 0.000005495 0.000000930 10 6 -0.000000286 -0.000000712 0.000000296 11 6 0.000000574 -0.000000614 -0.000002031 12 6 -0.000000160 -0.000002104 0.000001354 13 6 0.000000250 -0.000000256 -0.000000643 14 6 0.000000771 0.000001115 -0.000003146 15 6 0.000000534 -0.000001049 -0.000001737 16 6 0.000000368 -0.000001867 -0.000000801 17 6 0.000000025 0.000001345 0.000000095 18 6 0.000000406 -0.000000568 -0.000001301 19 6 -0.000000154 -0.000002072 -0.000001232 20 6 -0.000000067 0.000001344 -0.000000179 21 6 -0.000000677 -0.000003353 0.000003451 22 6 0.000000505 -0.000002475 -0.000001669 23 6 0.000000641 -0.000000248 -0.000000479 24 6 0.000000061 0.000000629 -0.000000926 25 6 -0.000001558 -0.000000771 0.000005272 26 6 0.000000189 0.000000017 -0.000001010 27 6 -0.000000144 0.000002572 -0.000000085 28 6 -0.000000089 0.000001176 -0.000000361 29 6 -0.000000132 0.000003844 0.000000126 30 6 -0.000000186 0.000003179 0.000000146 31 6 0.000000305 0.000004383 0.000000325 32 1 0.000000751 -0.000001996 -0.000002549 33 1 -0.000000332 -0.000001723 0.000001627 34 1 -0.000000104 -0.000003371 0.000000815 35 1 0.000000585 0.000002337 -0.000002746 36 1 0.000000757 0.000001314 -0.000003479 37 1 0.000001152 0.000000740 -0.000004699 38 1 -0.000000454 0.000001505 0.000001911 39 1 -0.000000166 0.000002605 0.000000319 40 1 0.000000505 -0.000003329 -0.000001308 41 1 -0.000000091 0.000002692 0.000000028 42 1 -0.000000772 -0.000004589 0.000003245 43 1 0.000000486 -0.000003420 -0.000001645 44 1 -0.000001610 0.000000325 0.000006471 45 1 0.000000334 -0.000001494 -0.000001156 46 1 -0.000000033 0.000003133 -0.000000369 47 1 0.000000110 0.000000702 -0.000000435 48 1 -0.000000253 0.000005372 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006471 RMS 0.000001942 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 0.000000091 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= -1.00D-11 DEPred=-2.97D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-9.60418212D-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: 0.48363 0.51637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 -0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 -0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 -0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 -0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 -0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.521822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575597 2.602847 2 9 0 -3.555522 -0.939197 1.736265 3 9 0 -6.925957 -0.954090 -1.501479 4 8 0 -0.782204 0.310135 -1.217510 5 7 0 -2.177664 1.986195 0.806232 6 7 0 1.561674 -1.046289 0.238711 7 7 0 -1.968576 2.726224 -0.303390 8 7 0 -3.789730 3.459422 0.799826 9 7 0 8.652809 0.785393 -1.743774 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865044 -1.549574 0.272172 12 6 0 -1.371996 0.812381 1.051565 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773325 -2.476916 -0.936295 15 6 0 0.490031 -1.368822 0.889342 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408110 -0.224613 -1.795767 18 6 0 2.653996 -0.937603 1.067525 19 6 0 -5.261121 -0.958813 0.142353 20 6 0 -4.735914 -0.409049 -2.155706 21 6 0 -3.272567 2.426765 1.439573 22 6 0 2.394061 -1.187724 2.387598 23 6 0 -5.639508 -0.773207 -1.175259 24 6 0 3.949910 -0.572971 0.485802 25 6 0 -2.960305 3.596859 -0.258802 26 6 0 5.119908 -0.547976 1.251935 27 6 0 4.023270 -0.240667 -0.870657 28 6 0 6.329637 -0.198278 0.684505 29 6 0 5.228536 0.109748 -1.449162 30 6 0 6.390546 0.133370 -0.673019 31 6 0 7.638640 0.493286 -1.263965 32 1 0 -1.521600 -1.989185 1.023953 33 1 0 -0.327889 1.109794 1.131716 34 1 0 -1.694870 0.379523 1.993344 35 1 0 -0.095317 -2.053748 -1.672944 36 1 0 -1.753105 -2.610047 -1.391962 37 1 0 -0.396280 -3.451825 -0.632663 38 1 0 -1.016351 1.248814 -1.307195 39 1 0 -2.679270 0.054709 -2.541713 40 1 0 -5.972493 -1.239942 0.903180 41 1 0 -5.070490 -0.274791 -3.173318 42 1 0 -3.641623 1.975392 2.345273 43 1 0 3.068412 -1.165626 3.226096 44 1 0 -3.080714 4.355178 -1.014022 45 1 0 5.090455 -0.809652 2.300146 46 1 0 3.118783 -0.260812 -1.459951 47 1 0 7.229061 -0.182761 1.282651 48 1 0 5.277272 0.366141 -2.497550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943232 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074773 4.847751 7 N 5.856300 4.484853 6.289337 2.842637 1.350046 8 N 7.009572 4.503290 5.883112 4.799257 2.183849 9 N 9.330413 12.811253 15.677450 9.461622 11.191228 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546218 2.881775 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653477 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588563 21 C 5.786590 3.390839 5.781628 4.212140 1.339416 22 C 1.711089 5.990287 10.101596 5.032797 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062505 5.106275 6.648245 25 C 6.974704 4.991030 6.162936 4.057808 2.083522 26 C 4.695919 8.697742 12.363215 6.455187 7.737908 27 C 4.961598 8.045002 10.990563 4.849357 6.798709 28 C 6.066681 9.968527 13.455875 7.379325 8.784129 29 C 6.276376 9.402494 12.201073 6.018539 7.966157 30 C 6.750103 10.289767 13.386492 7.195558 8.890184 31 C 8.173335 11.677441 14.638264 8.422963 10.142697 32 H 2.790243 2.397228 6.054445 3.295108 4.035030 33 H 3.243314 3.870588 7.397826 2.522839 2.072603 34 H 3.182728 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920715 2.503433 5.177222 36 H 4.821982 3.978222 5.432549 3.082296 5.112509 37 H 3.909378 4.680377 7.044871 3.826660 5.900493 38 H 5.133777 4.527408 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487106 2.327577 3.897562 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646893 2.978781 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058124 6.062239 6.581111 44 H 7.928742 5.984975 6.573571 4.656923 3.121043 45 H 4.426279 8.665314 12.604260 6.936566 7.929319 46 H 4.887390 7.431174 10.068722 3.949994 6.183605 47 H 6.765478 10.820590 14.446828 8.406789 9.665289 48 H 7.096327 9.881667 12.314787 6.193455 8.313581 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587457 10.892904 12.978332 0.000000 10 C 3.201726 2.956233 4.401333 10.330058 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566764 2.419630 3.593833 10.407274 1.543436 13 C 4.633331 3.283987 4.146960 11.748509 1.526391 14 C 2.979858 5.376045 6.881346 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074037 4.241496 12.865161 2.558287 17 C 5.432586 3.606506 4.522703 12.103246 2.540017 18 C 1.375469 6.055676 7.805581 6.845281 4.386281 19 C 6.824036 4.961758 4.702984 14.149105 3.846347 20 C 6.767489 4.573748 4.959385 13.448207 3.829148 21 C 6.072401 2.197268 1.320271 12.451602 3.520099 22 C 2.308807 6.449265 7.896598 7.754569 4.738722 23 C 7.343766 5.146058 5.023722 14.388285 4.310675 24 C 2.447193 6.821729 8.732745 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040511 4.057647 26 C 3.733091 7.961535 9.779841 4.820118 6.771603 27 C 2.817654 6.710175 8.804779 4.821594 5.576602 28 C 4.863264 8.853756 10.760747 3.501610 7.872560 29 C 4.198954 7.743201 9.879645 3.502704 6.867408 30 C 5.053796 8.759820 10.810639 2.586403 7.918529 31 C 6.446537 9.909960 11.986026 1.159346 9.237320 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002765 2.713712 4.197052 9.435391 2.149534 34 H 3.964437 3.294982 3.911355 11.009325 2.193959 35 H 2.723052 5.313466 7.082254 9.197578 2.807672 36 H 4.011507 5.450432 6.766848 10.951521 2.749294 37 H 3.221720 6.383481 7.831530 10.053585 3.485251 38 H 3.782001 2.024129 4.125282 9.690099 1.926924 39 H 5.189273 3.556989 4.898069 11.383611 2.705870 40 H 7.565890 5.763474 5.182581 15.000260 4.704876 41 H 7.498183 5.183092 5.600943 13.838227 4.699006 42 H 6.375144 3.221530 2.147717 13.011128 3.913945 43 H 3.347980 7.278394 8.620439 7.726032 5.746742 44 H 7.231663 2.096506 2.143625 12.286231 4.891619 45 H 4.093631 8.313288 9.966627 5.620305 7.049273 46 H 2.434546 6.011759 8.165432 5.639197 4.812399 47 H 5.827072 9.776208 11.615178 3.481900 8.842568 48 H 4.825738 7.930110 10.131713 3.483991 7.206187 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389910 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528288 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146771 6.635927 8.274186 6.575664 4.716039 27 C 5.187958 5.823464 7.003814 5.292678 4.105376 28 C 7.332085 7.776331 9.373389 7.633561 5.959290 29 C 6.545843 7.093261 8.268671 6.555624 5.487094 30 C 7.507948 7.980746 9.375645 7.629152 6.285987 31 C 8.879506 9.308869 10.672525 8.926960 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039705 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511267 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778880 8.536794 6.902046 4.844269 46 H 4.531229 5.256096 6.165921 4.509305 3.695565 47 H 8.270658 8.661517 10.351786 8.615396 6.853901 48 H 7.004954 7.550371 8.521497 6.865145 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185164 6.825067 4.135126 4.807209 22 C 6.627503 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523833 4.143240 7.337633 5.119456 4.774760 26 C 9.087278 9.062016 2.503305 10.448241 10.429216 27 C 8.077999 7.488757 2.473293 9.367061 8.854546 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392912 8.650062 3.749522 10.663379 10.002930 30 C 10.419175 9.869264 4.258906 11.731115 11.237913 31 C 11.761252 11.082818 5.685944 13.057188 12.439412 32 H 2.761578 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617678 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566874 3.786214 4.039142 5.583880 4.947043 36 H 3.394648 2.931279 5.316831 4.169757 3.784818 37 H 4.568011 4.564957 4.303038 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053581 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884445 9.510189 44 H 5.392088 4.657553 8.076711 5.859170 5.171169 45 H 9.207916 9.452215 2.733507 10.575134 10.796880 46 H 7.318950 6.535626 2.657481 8.560221 7.886844 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732055 8.733690 4.614226 10.944511 10.048963 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878595 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207254 8.105121 0.000000 26 C 8.906061 3.021464 11.032091 1.398743 9.206076 27 C 8.104417 3.763968 9.682234 1.398494 7.991951 28 C 9.983151 4.400941 12.126405 2.417226 10.079481 29 C 9.272653 4.943521 10.907291 2.417659 8.979645 30 C 10.153741 5.204282 12.074615 2.792577 9.980269 31 C 11.406221 6.607972 13.338706 4.219634 11.089642 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642033 3.879259 34 H 2.643291 4.396710 5.189316 5.919753 4.126104 35 H 6.313293 4.840971 5.711876 4.818375 6.491326 36 H 5.974599 5.788529 4.304076 6.340351 6.423945 37 H 6.864766 4.694053 5.912770 5.331803 7.509857 38 H 3.744704 5.587407 5.047728 5.585471 3.223570 39 H 4.672183 7.181952 3.363874 7.314769 4.223446 40 H 4.584981 8.497379 2.156068 9.953549 5.815334 41 H 5.640008 9.352901 2.136455 9.738875 5.285542 42 H 1.077141 6.814439 4.892902 8.220898 3.142381 43 H 7.503662 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733564 8.715836 1.076988 45 H 9.008614 2.724174 11.278824 2.156086 9.527870 46 H 7.515295 4.023434 8.777884 2.138731 7.299295 47 H 10.822127 5.060442 13.114496 3.397067 10.976556 48 H 9.635707 5.881502 11.055435 3.397677 9.127279 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695713 4.976527 6.799537 6.207647 7.024802 34 H 6.917452 6.425283 8.151051 7.736742 8.517279 35 H 6.166104 4.570961 7.090865 5.751018 6.917351 36 H 7.647264 6.265160 8.686718 7.492921 8.623356 37 H 6.512479 5.468144 7.586729 6.707461 7.675692 38 H 6.887037 5.273224 7.747547 6.349507 7.517215 39 H 8.693801 6.914023 9.572507 7.983113 9.260657 40 H 11.119434 10.200996 12.348089 11.524679 12.538546 41 H 11.113132 9.380825 12.035429 10.449427 11.737693 42 H 9.182984 8.602541 10.339682 9.826398 10.637084 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819658 8.462206 10.591208 9.341128 10.375198 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341759 3.322684 0.000000 34 H 9.886223 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681991 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973426 2.479928 4.891429 4.823016 1.768440 38 H 8.688012 4.021712 2.538029 3.479887 3.448042 39 H 10.405971 4.269857 4.487346 4.652020 3.446326 40 H 13.891131 4.515131 6.118418 4.702040 6.468376 41 H 12.874686 5.757678 6.553064 6.206233 5.492555 42 H 11.935978 4.685964 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593346 5.157133 5.899028 44 H 11.396545 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836610 5.865830 6.895572 6.650222 46 H 4.586521 5.539874 4.524914 5.958736 3.686519 47 H 2.666467 8.938912 7.668179 8.969827 8.116812 48 H 2.667200 8.010818 6.718811 8.293315 5.949836 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556369 5.338332 4.225040 43 H 6.830801 5.667523 6.562434 8.233631 9.334850 44 H 7.100687 8.264437 3.741262 4.581379 6.583571 45 H 7.981692 6.759194 7.385342 9.195616 11.159099 46 H 5.409142 4.818987 4.404729 5.906537 9.444277 47 H 9.681145 8.514753 8.760338 10.623425 13.249251 48 H 7.714028 7.088290 6.465737 7.962757 11.861774 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391718 7.460993 0.000000 44 H 5.482552 4.154861 9.288145 0.000000 45 H 11.553774 9.165571 2.252279 10.218963 0.000000 46 H 8.366601 8.073626 4.772867 7.742092 4.281010 47 H 13.082166 11.133668 4.696169 11.496045 2.449882 48 H 10.389593 10.275666 6.323408 9.379190 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945388426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547147899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1610 987. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000619 -0.000003391 -0.000002110 2 9 0.000000356 -0.000003662 -0.000001059 3 9 0.000000223 -0.000000295 -0.000000906 4 8 -0.000000196 0.000001444 0.000000610 5 7 -0.000000789 -0.000001822 0.000003044 6 7 0.000000316 0.000000187 -0.000001416 7 7 -0.000000958 -0.000000263 0.000004032 8 7 -0.000001255 -0.000002505 0.000005278 9 7 -0.000000369 0.000005429 0.000000875 10 6 0.000000032 -0.000000348 -0.000000066 11 6 0.000000511 -0.000000695 -0.000002005 12 6 -0.000000265 -0.000001971 0.000001356 13 6 0.000000057 -0.000000355 -0.000000283 14 6 0.000000786 0.000001047 -0.000003303 15 6 0.000000478 -0.000001074 -0.000001777 16 6 0.000000275 -0.000001992 -0.000000735 17 6 -0.000000021 0.000001341 -0.000000022 18 6 0.000000331 -0.000000571 -0.000001302 19 6 0.000000322 -0.000002029 -0.000000954 20 6 0.000000034 0.000001390 -0.000000250 21 6 -0.000000791 -0.000003168 0.000003691 22 6 0.000000454 -0.000002537 -0.000001575 23 6 0.000000158 -0.000000309 -0.000000711 24 6 0.000000218 0.000000692 -0.000000834 25 6 -0.000001203 -0.000000680 0.000005244 26 6 0.000000220 0.000000019 -0.000000822 27 6 0.000000031 0.000002614 -0.000000399 28 6 0.000000057 0.000001246 -0.000000449 29 6 -0.000000077 0.000003829 0.000000108 30 6 -0.000000095 0.000003164 0.000000015 31 6 -0.000000351 0.000004393 0.000000559 32 1 0.000000695 -0.000001965 -0.000002580 33 1 -0.000000374 -0.000001704 0.000001711 34 1 -0.000000080 -0.000003379 0.000000738 35 1 0.000000598 0.000002307 -0.000002727 36 1 0.000000811 0.000001343 -0.000003442 37 1 0.000001131 0.000000749 -0.000004682 38 1 -0.000000520 0.000001467 0.000001939 39 1 -0.000000165 0.000002637 0.000000336 40 1 0.000000429 -0.000003340 -0.000001344 41 1 -0.000000078 0.000002695 -0.000000029 42 1 -0.000000606 -0.000004528 0.000003025 43 1 0.000000513 -0.000003466 -0.000001616 44 1 -0.000001597 0.000000382 0.000006360 45 1 0.000000338 -0.000001457 -0.000001208 46 1 -0.000000012 0.000003113 -0.000000354 47 1 0.000000079 0.000000706 -0.000000411 48 1 -0.000000273 0.000005309 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 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= -3.09D-11 DEPred=-2.52D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.58371226D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 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 3.29597 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 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0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05221 -0.00000 0.00000 -0.00002 -0.00002 -3.05223 D90 0.08928 -0.00000 0.00000 -0.00003 -0.00003 0.08926 D91 0.09312 -0.00000 0.00000 -0.00003 -0.00003 0.09309 D92 -3.04857 -0.00000 0.00000 -0.00003 -0.00003 -3.04860 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-4.583819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575580 2.602845 2 9 0 -3.555522 -0.939212 1.736259 3 9 0 -6.925954 -0.954098 -1.501488 4 8 0 -0.782205 0.310150 -1.217504 5 7 0 -2.177677 1.986195 0.806245 6 7 0 1.561677 -1.046284 0.238707 7 7 0 -1.968592 2.726230 -0.303374 8 7 0 -3.789749 3.459415 0.799845 9 7 0 8.652824 0.785355 -1.743779 10 6 0 -1.501968 -0.187014 -0.117406 11 6 0 -0.865042 -1.549567 0.272167 12 6 0 -1.372004 0.812383 1.051572 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773319 -2.476903 -0.936303 15 6 0 0.490033 -1.368813 0.889339 16 6 0 -3.929121 -0.765155 0.447851 17 6 0 -3.408110 -0.224602 -1.795767 18 6 0 2.653998 -0.937595 1.067522 19 6 0 -5.261120 -0.958825 0.142345 20 6 0 -4.735912 -0.409042 -2.155710 21 6 0 -3.272581 2.426757 1.439588 22 6 0 2.394062 -1.187709 2.387596 23 6 0 -5.639506 -0.773211 -1.175266 24 6 0 3.949915 -0.572970 0.485798 25 6 0 -2.960324 3.596861 -0.258781 26 6 0 5.119906 -0.547945 1.251941 27 6 0 4.023283 -0.240704 -0.870669 28 6 0 6.329638 -0.198257 0.684510 29 6 0 5.228552 0.109701 -1.449175 30 6 0 6.390556 0.133351 -0.673024 31 6 0 7.638652 0.493257 -1.263969 32 1 0 -1.521596 -1.989183 1.023947 33 1 0 -0.327899 1.109800 1.131727 34 1 0 -1.694878 0.379518 1.993348 35 1 0 -0.095310 -2.053731 -1.672949 36 1 0 -1.753098 -2.610033 -1.391973 37 1 0 -0.396273 -3.451813 -0.632676 38 1 0 -1.016357 1.248828 -1.307186 39 1 0 -2.679270 0.054728 -2.541711 40 1 0 -5.972491 -1.239962 0.903169 41 1 0 -5.070488 -0.274778 -3.173321 42 1 0 -3.641636 1.975379 2.345286 43 1 0 3.068412 -1.165611 3.226094 44 1 0 -3.080736 4.355183 -1.013998 45 1 0 5.090447 -0.809589 2.300160 46 1 0 3.118801 -0.260872 -1.459970 47 1 0 7.229056 -0.182717 1.282662 48 1 0 5.277295 0.366063 -2.497570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524670 4.239919 6.278902 0.000000 5 N 4.943222 3.364727 6.042937 2.975236 0.000000 6 N 2.557741 5.332903 8.664679 3.074776 4.847762 7 N 5.856290 4.484854 6.289335 2.842638 1.350046 8 N 7.009561 4.503293 5.883112 4.799259 2.183849 9 N 9.330413 12.811265 15.677459 9.461636 11.191263 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123265 6.343114 2.384225 3.809181 12 C 3.546209 2.881776 6.362777 2.397668 1.444690 13 C 4.969318 2.361899 4.123732 2.411029 2.823628 14 C 3.953802 4.153039 6.363433 2.801217 4.992788 15 C 1.744155 4.155520 7.802878 2.979311 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311115 5.653485 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126653 4.588562 21 C 5.786580 3.390843 5.781629 4.212142 1.339416 22 C 1.711089 5.990288 10.101596 5.032793 5.785770 23 C 7.458875 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617701 11.062508 5.106281 6.648262 25 C 6.974694 4.991032 6.162935 4.057810 2.083522 26 C 4.695918 8.697742 12.363215 6.455185 7.737909 27 C 4.961599 8.045016 10.990571 4.849377 6.798751 28 C 6.066680 9.968530 13.455876 7.379326 8.784137 29 C 6.276377 9.402509 12.201083 6.018559 7.966202 30 C 6.750103 10.289777 13.386498 7.195570 8.890212 31 C 8.173335 11.677451 14.638271 8.422976 10.142729 32 H 2.790245 2.397224 6.054446 3.295108 4.035030 33 H 3.243302 3.870590 7.397826 2.522840 2.072603 34 H 3.182720 2.295025 6.430907 3.338766 2.055168 35 H 4.383063 4.983766 6.920715 2.503435 5.177224 36 H 4.821986 3.978217 5.432546 3.082294 5.112508 37 H 3.909387 4.680371 7.044867 3.826661 5.900493 38 H 5.133769 4.527410 6.309832 0.971590 2.521698 39 H 6.389510 4.478477 4.487106 2.327578 3.897559 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180788 2.588292 4.749392 5.414545 42 H 5.646883 2.978786 5.845190 4.862387 2.124133 43 H 2.443595 6.793186 11.058125 6.062235 6.581109 44 H 7.928732 5.984977 6.573569 4.656925 3.121043 45 H 4.426277 8.665308 12.604257 6.936557 7.929301 46 H 4.887393 7.431192 10.068733 3.950027 6.183665 47 H 6.765477 10.820590 14.446828 8.406787 9.665287 48 H 7.096329 9.881686 12.314799 6.193483 8.313640 6 7 8 9 10 6 N 0.000000 7 N 5.195047 0.000000 8 N 7.018116 2.251947 0.000000 9 N 7.587457 10.892944 12.978375 0.000000 10 C 3.201731 2.956233 4.401333 10.330071 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566774 2.419630 3.593833 10.407299 1.543436 13 C 4.633334 3.283985 4.146960 11.748521 1.526391 14 C 2.979853 5.376045 6.881346 10.007322 2.538722 15 C 1.294515 4.923086 6.452622 8.843354 2.525520 16 C 5.501966 4.074037 4.241499 12.865172 2.558287 17 C 5.432589 3.606502 4.522702 12.103257 2.540017 18 C 1.375469 6.055684 7.805589 6.845281 4.386283 19 C 6.824038 4.961757 4.702986 14.149115 3.846347 20 C 6.767491 4.573745 4.959384 13.448216 3.829148 21 C 6.072412 2.197268 1.320270 12.451639 3.520100 22 C 2.308807 6.449262 7.896596 7.754568 4.738721 23 C 7.343768 5.146056 5.023722 14.388294 4.310675 24 C 2.447194 6.821747 8.732763 5.378979 5.498712 25 C 6.500368 1.320424 1.351861 12.040556 4.057647 26 C 3.733093 7.961535 9.779840 4.820117 6.771602 27 C 2.817655 6.710222 8.804826 4.821593 5.576619 28 C 4.863265 8.853765 10.760756 3.501610 7.872563 29 C 4.198954 7.743253 9.879698 3.502704 6.867426 30 C 5.053797 8.759852 10.810673 2.586403 7.918540 31 C 6.446537 9.909997 11.986065 1.159346 9.237332 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002779 2.713712 4.197051 9.435421 2.149534 34 H 3.964446 3.294982 3.911354 11.009348 2.193959 35 H 2.723046 5.313468 7.082257 9.197568 2.807674 36 H 4.011503 5.450430 6.766847 10.951512 2.749292 37 H 3.221714 6.383482 7.831530 10.053571 3.485251 38 H 3.782008 2.024131 4.125285 9.690122 1.926924 39 H 5.189276 3.556984 4.898066 11.383622 2.705870 40 H 7.565892 5.763474 5.182584 15.000269 4.704876 41 H 7.498184 5.183088 5.600941 13.838235 4.699006 42 H 6.375154 3.221530 2.147717 13.011162 3.913946 43 H 3.347980 7.278391 8.620436 7.726031 5.746740 44 H 7.231674 2.096506 2.143625 12.286280 4.891619 45 H 4.093633 8.313268 9.966605 5.620304 7.049266 46 H 2.434545 6.011827 8.165499 5.639197 4.812425 47 H 5.827073 9.776206 11.615176 3.481899 8.842567 48 H 4.825738 7.930180 10.131784 3.483992 7.206211 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847733 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389917 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858848 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431080 5.994752 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784303 5.161341 6.495274 24 C 4.917640 5.528302 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154759 26 C 6.146772 6.635928 8.274186 6.575667 4.716040 27 C 5.187959 5.823498 7.003827 5.292663 4.105376 28 C 7.332086 7.776337 9.373391 7.633562 5.959291 29 C 6.545844 7.093295 8.268686 6.555609 5.487095 30 C 7.507949 7.980767 9.375654 7.629144 6.285988 31 C 8.879507 9.308893 10.672535 8.926951 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893405 4.194194 3.008211 35 H 2.151777 4.155427 3.522556 1.086930 2.716074 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996381 1.088487 2.727811 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712560 3.898034 2.124242 3.552342 4.882935 40 H 5.155585 5.039705 3.415712 5.651997 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754560 6.230480 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778867 8.536789 6.902056 4.844270 46 H 4.531229 5.256144 6.165941 4.509281 3.695566 47 H 8.270659 8.661516 10.351786 8.615399 6.853902 48 H 7.004954 7.550416 8.521517 6.865125 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185163 6.825075 4.135128 4.807208 22 C 6.627503 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711512 1.466544 9.225508 9.080090 25 C 4.523834 4.143237 7.337642 5.119456 4.774757 26 C 9.087278 9.062016 2.503306 10.448241 10.429216 27 C 8.078011 7.488769 2.473293 9.367072 8.854557 28 C 10.277135 10.048692 3.768772 11.628331 11.426184 29 C 9.392925 8.650076 3.749522 10.663391 10.002941 30 C 10.419184 9.869272 4.258907 11.731122 11.237920 31 C 11.761262 11.082827 5.685944 13.057196 12.439420 32 H 2.761577 3.824064 4.306196 3.977801 4.789457 33 H 4.117273 4.454049 3.617687 5.440106 5.704797 34 H 2.947995 4.202084 4.637313 4.235027 5.204267 35 H 4.566873 3.786217 4.039138 5.583879 4.947045 36 H 3.394644 2.931279 5.316828 4.169753 3.784817 37 H 4.568007 4.564957 4.303036 5.521086 5.514577 38 H 3.952275 2.851349 4.887862 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345658 4.694973 7.053588 4.010639 5.209785 43 H 7.539527 8.249237 2.209788 8.884445 9.510189 44 H 5.392088 4.657549 8.076720 5.859171 5.171165 45 H 9.207911 9.452211 2.733507 10.575130 10.796877 46 H 7.318967 6.535644 2.657482 8.560235 7.886858 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732073 8.733709 4.614226 10.944527 10.048979 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878612 2.532867 9.734281 0.000000 25 C 2.085930 7.652769 5.207253 8.105140 0.000000 26 C 8.906061 3.021463 11.032091 1.398743 9.206075 27 C 8.104460 3.763970 9.682243 1.398495 7.992001 28 C 9.983159 4.400940 12.126407 2.417226 10.079490 29 C 9.272700 4.943522 10.907302 2.417659 8.979700 30 C 10.153771 5.204282 12.074622 2.792577 9.980303 31 C 11.406255 6.607972 13.338714 4.219634 11.089682 32 H 4.768567 4.223065 4.824139 5.677384 5.909248 33 H 3.240418 3.776880 6.089427 4.642050 3.879259 34 H 2.643291 4.396711 5.189315 5.919766 4.126104 35 H 6.313296 4.840970 5.711876 4.818369 6.491330 36 H 5.974598 5.788530 4.304073 6.340347 6.423943 37 H 6.864766 4.694057 5.912767 5.331797 7.509857 38 H 3.744707 5.587404 5.047728 5.585481 3.223572 39 H 4.672181 7.181950 3.363874 7.314773 4.223442 40 H 4.584985 8.497380 2.156068 9.953553 5.815336 41 H 5.640007 9.352900 2.136455 9.738878 5.285538 42 H 1.077141 6.814438 4.892905 8.220913 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436300 44 H 3.126614 8.501053 5.733562 8.715855 1.076988 45 H 9.008594 2.724171 11.278821 2.156087 9.527848 46 H 7.515355 4.023436 8.777898 2.138731 7.299365 47 H 10.822124 5.060440 13.114496 3.397067 10.976554 48 H 9.635769 5.881503 11.055450 3.397677 9.127354 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695713 4.976569 6.799545 6.207689 7.024828 34 H 6.917453 6.425312 8.151058 7.736772 8.517299 35 H 6.166105 4.570943 7.090864 5.751001 6.917343 36 H 7.647266 6.265146 8.686718 7.492907 8.623348 37 H 6.512485 5.468120 7.586731 6.707436 7.675680 38 H 6.887035 5.273256 7.747551 6.349540 7.517234 39 H 8.693800 6.914035 9.572509 7.983127 9.260665 40 H 11.119434 10.201006 12.348091 11.524690 12.538553 41 H 11.113132 9.380834 12.035431 10.449437 11.737699 42 H 9.182984 8.602579 10.339689 9.826440 10.637111 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819658 8.462258 10.591217 9.341186 10.375234 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341787 3.322683 0.000000 34 H 9.886245 2.565250 1.773227 0.000000 35 H 8.152826 3.051509 4.234174 4.681992 0.000000 36 H 9.892004 2.505138 4.715656 4.516769 1.771068 37 H 8.973412 2.479927 4.891432 4.823015 1.768440 38 H 8.688034 4.021712 2.538031 3.479887 3.448044 39 H 10.405981 4.269859 4.487346 4.652018 3.446331 40 H 13.891139 4.515129 6.118418 4.702040 6.468374 41 H 12.874694 5.757680 6.553064 6.206232 5.492558 42 H 11.936008 4.685964 3.633566 2.541751 6.704951 43 H 6.618127 5.157121 4.593343 5.157133 5.899026 44 H 11.396588 6.843619 4.766000 5.174035 7.100786 45 H 4.570971 6.836612 5.865813 6.895560 6.650229 46 H 4.586521 5.539872 4.524973 5.958776 3.686490 47 H 2.666466 8.938913 7.668178 8.969827 8.116814 48 H 2.667200 8.010816 6.718864 8.293354 5.949814 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789102 0.000000 39 H 3.046415 4.599165 2.390650 0.000000 40 H 4.994803 6.192360 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209644 6.989638 4.556371 5.338331 4.225045 43 H 6.830802 5.667527 6.562430 8.233629 9.334851 44 H 7.100685 8.264438 3.741264 4.581374 6.583572 45 H 7.981701 6.759213 7.385328 9.195611 11.159095 46 H 5.409120 4.818948 4.404778 5.906556 9.444292 47 H 9.681148 8.514761 8.760335 10.623424 13.249251 48 H 7.714008 7.088256 6.465782 7.962776 11.861789 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391717 7.460991 0.000000 44 H 5.482547 4.154861 9.288141 0.000000 45 H 11.553771 9.165552 2.252272 10.218940 0.000000 46 H 8.366614 8.073679 4.772870 7.742165 4.281011 47 H 13.082166 11.133665 4.696165 11.496043 2.449882 48 H 10.389607 10.275722 6.323410 9.379272 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939386243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541145759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000576 -0.000003436 -0.000002221 2 9 0.000000373 -0.000003678 -0.000000890 3 9 0.000000140 -0.000000304 -0.000000943 4 8 -0.000000222 0.000001559 0.000000548 5 7 -0.000000523 -0.000001971 0.000002899 6 7 0.000000370 0.000000161 -0.000001313 7 7 -0.000001128 -0.000000154 0.000004131 8 7 -0.000001150 -0.000002198 0.000004967 9 7 -0.000000399 0.000005489 0.000000864 10 6 -0.000000117 -0.000000537 0.000000128 11 6 0.000000570 -0.000000638 -0.000002023 12 6 -0.000000238 -0.000002036 0.000001346 13 6 0.000000191 -0.000000295 -0.000000488 14 6 0.000000774 0.000001083 -0.000003229 15 6 0.000000471 -0.000001064 -0.000001749 16 6 0.000000328 -0.000001928 -0.000000819 17 6 -0.000000017 0.000001330 0.000000042 18 6 0.000000397 -0.000000543 -0.000001267 19 6 0.000000047 -0.000002048 -0.000001102 20 6 -0.000000018 0.000001359 -0.000000193 21 6 -0.000000752 -0.000003220 0.000003630 22 6 0.000000502 -0.000002519 -0.000001651 23 6 0.000000427 -0.000000260 -0.000000624 24 6 0.000000125 0.000000652 -0.000000850 25 6 -0.000001325 -0.000000783 0.000005340 26 6 0.000000249 0.000000014 -0.000000937 27 6 -0.000000054 0.000002605 -0.000000253 28 6 0.000000002 0.000001229 -0.000000523 29 6 -0.000000002 0.000003870 0.000000152 30 6 -0.000000025 0.000003197 0.000000085 31 6 -0.000000319 0.000004306 0.000000573 32 1 0.000000714 -0.000001983 -0.000002565 33 1 -0.000000371 -0.000001710 0.000001671 34 1 -0.000000096 -0.000003371 0.000000787 35 1 0.000000588 0.000002318 -0.000002733 36 1 0.000000782 0.000001327 -0.000003463 37 1 0.000001142 0.000000740 -0.000004689 38 1 -0.000000489 0.000001499 0.000001923 39 1 -0.000000172 0.000002610 0.000000328 40 1 0.000000463 -0.000003330 -0.000001320 41 1 -0.000000077 0.000002688 0.000000004 42 1 -0.000000704 -0.000004583 0.000003189 43 1 0.000000497 -0.000003451 -0.000001633 44 1 -0.000001606 0.000000332 0.000006429 45 1 0.000000335 -0.000001505 -0.000001186 46 1 -0.000000034 0.000003144 -0.000000365 47 1 0.000000058 0.000000677 -0.000000437 48 1 -0.000000284 0.000005359 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006429 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000059 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= 5.96D-11 DEPred=-4.58D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.54379453D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006547 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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-0.00000 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12926 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00001 0.00001 -2.97828 D34 -0.82584 0.00000 0.00000 0.00001 0.00001 -0.82583 D35 1.22413 0.00000 0.00000 0.00001 0.00001 1.22413 D36 1.17780 -0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03713 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95368 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12747 0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97146 0.00000 0.00000 -0.00001 -0.00001 -0.97147 D56 -3.06655 0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05008 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00003 0.00003 1.84896 D64 -1.28495 0.00000 0.00000 0.00003 0.00003 -1.28492 D65 -2.27321 0.00000 0.00000 0.00003 0.00003 -2.27318 D66 0.87609 0.00000 0.00000 0.00003 0.00003 0.87612 D67 -0.18248 0.00000 0.00000 0.00003 0.00003 -0.18245 D68 2.96682 0.00000 0.00000 0.00003 0.00003 2.96685 D69 0.00612 0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 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0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.904940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575632 2.602850 2 9 0 -3.555521 -0.939167 1.736276 3 9 0 -6.925962 -0.954074 -1.501462 4 8 0 -0.782200 0.310106 -1.217521 5 7 0 -2.177639 1.986195 0.806208 6 7 0 1.561668 -1.046299 0.238718 7 7 0 -1.968545 2.726214 -0.303421 8 7 0 -3.789694 3.459434 0.799788 9 7 0 8.652780 0.785465 -1.743765 10 6 0 -1.501962 -0.187036 -0.117411 11 6 0 -0.865050 -1.549590 0.272180 12 6 0 -1.371980 0.812377 1.051552 13 6 0 -2.968243 -0.396573 -0.486170 14 6 0 -0.773338 -2.476942 -0.936278 15 6 0 0.490027 -1.368840 0.889349 16 6 0 -3.929121 -0.765131 0.447865 17 6 0 -3.408109 -0.224634 -1.795766 18 6 0 2.653991 -0.937618 1.067531 19 6 0 -5.261124 -0.958789 0.142367 20 6 0 -4.735915 -0.409063 -2.155700 21 6 0 -3.272538 2.426779 1.439544 22 6 0 2.394060 -1.187752 2.387602 23 6 0 -5.639511 -0.773198 -1.175246 24 6 0 3.949901 -0.572972 0.485808 25 6 0 -2.960268 3.596855 -0.258841 26 6 0 5.119911 -0.548033 1.251925 27 6 0 4.023244 -0.240595 -0.870633 28 6 0 6.329635 -0.198317 0.684496 29 6 0 5.228506 0.109839 -1.449137 30 6 0 6.390528 0.133405 -0.673011 31 6 0 7.638616 0.493340 -1.263955 32 1 0 -1.521607 -1.989190 1.023966 33 1 0 -0.327870 1.109781 1.131693 34 1 0 -1.694855 0.379533 1.993337 35 1 0 -0.095334 -2.053781 -1.672935 36 1 0 -1.753121 -2.610077 -1.391939 37 1 0 -0.396291 -3.451849 -0.632641 38 1 0 -1.016339 1.248787 -1.307211 39 1 0 -2.679268 0.054670 -2.541718 40 1 0 -5.972496 -1.239901 0.903201 41 1 0 -5.070493 -0.274816 -3.173313 42 1 0 -3.641599 1.975418 2.345249 43 1 0 3.068411 -1.165656 3.226099 44 1 0 -3.080672 4.355169 -1.014068 45 1 0 5.090471 -0.809771 2.300121 46 1 0 3.118748 -0.260699 -1.459915 47 1 0 7.229068 -0.182845 1.282628 48 1 0 5.277229 0.366289 -2.497512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524689 4.239917 6.278900 0.000000 5 N 4.943252 3.364718 6.042938 2.975231 0.000000 6 N 2.557740 5.332895 8.664675 3.074765 4.847729 7 N 5.856320 4.484849 6.289340 2.842634 1.350046 8 N 7.009593 4.503281 5.883110 4.799252 2.183849 9 N 9.330413 12.811231 15.677433 9.461593 11.191161 10 C 3.789593 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123272 6.343115 2.384227 3.809180 12 C 3.546236 2.881771 6.362778 2.397666 1.444690 13 C 4.969327 2.361899 4.123732 2.411027 2.823629 14 C 3.953788 4.153051 6.363438 2.801216 4.992786 15 C 1.744154 4.155521 7.802878 2.979315 4.287145 16 C 5.207237 1.352726 3.580033 3.719241 3.281143 17 C 6.196131 3.606606 3.604718 2.741479 3.629338 18 C 2.534165 6.245419 9.918443 4.311112 5.653461 19 C 6.516566 2.334526 2.339633 4.849758 4.315264 20 C 7.348909 4.101441 2.349760 4.126651 4.588566 21 C 5.786610 3.390829 5.781625 4.212135 1.339416 22 C 1.711089 5.990286 10.101596 5.032804 5.785774 23 C 7.458878 3.584344 1.339437 4.976826 4.850255 24 C 3.972556 7.617685 11.062499 5.106264 6.648213 25 C 6.974725 4.991023 6.162937 4.057804 2.083522 26 C 4.695921 8.697740 12.363214 6.455190 7.737907 27 C 4.961595 8.044976 10.990546 4.849319 6.798627 28 C 6.066682 9.968521 13.455871 7.379320 8.784112 29 C 6.276374 9.402467 12.201055 6.018500 7.966070 30 C 6.750103 10.289750 13.386480 7.195536 8.890129 31 C 8.173335 11.677421 14.638250 8.422938 10.142635 32 H 2.790239 2.397235 6.054445 3.295109 4.035032 33 H 3.243337 3.870586 7.397826 2.522836 2.072604 34 H 3.182745 2.295022 6.430911 3.338766 2.055169 35 H 4.383059 4.983771 6.920711 2.503427 5.177215 36 H 4.821972 3.978230 5.432553 3.082301 5.112513 37 H 3.909360 4.680392 7.044880 3.826658 5.900493 38 H 5.133792 4.527405 6.309832 0.971590 2.521692 39 H 6.389517 4.478477 4.487105 2.327576 3.897567 40 H 6.933895 2.574146 2.602536 5.817143 4.981772 41 H 8.296693 5.180788 2.588290 4.749391 5.414551 42 H 5.646914 2.978769 5.845182 4.862382 2.124134 43 H 2.443596 6.793184 11.058124 6.062247 6.581115 44 H 7.928763 5.984970 6.573573 4.656920 3.121043 45 H 4.426282 8.665323 12.604266 6.936584 7.929352 46 H 4.887386 7.431138 10.068699 3.949933 6.183490 47 H 6.765481 10.820590 14.446828 8.406793 9.665290 48 H 7.096324 9.881631 12.314761 6.193401 8.313465 6 7 8 9 10 6 N 0.000000 7 N 5.195014 0.000000 8 N 7.018084 2.251947 0.000000 9 N 7.587454 10.892825 12.978248 0.000000 10 C 3.201717 2.956234 4.401331 10.330032 0.000000 11 C 2.478584 4.453259 5.824280 10.005278 1.553702 12 C 3.566744 2.419631 3.593833 10.407224 1.543436 13 C 4.633325 3.283990 4.146958 11.748486 1.526391 14 C 2.979867 5.376045 6.881344 10.007349 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501959 4.074037 4.241491 12.865139 2.558286 17 C 5.432581 3.606513 4.522706 12.103224 2.540016 18 C 1.375468 6.055660 7.805564 6.845280 4.386275 19 C 6.824034 4.961759 4.702979 14.149086 3.846347 20 C 6.767485 4.573754 4.959386 13.448187 3.829147 21 C 6.072380 2.197268 1.320271 12.451529 3.520096 22 C 2.308807 6.449268 7.896601 7.754570 4.738725 23 C 7.343763 5.146061 5.023720 14.388266 4.310674 24 C 2.447192 6.821695 8.732709 5.378979 5.498694 25 C 6.500335 1.320424 1.351861 12.040423 4.057646 26 C 3.733089 7.961533 9.779840 4.820118 6.771603 27 C 2.817654 6.710083 8.804687 4.821593 5.576568 28 C 4.863261 8.853737 10.760728 3.501611 7.872554 29 C 4.198953 7.743102 9.879543 3.502703 6.867374 30 C 5.053794 8.759758 10.810574 2.586403 7.918508 31 C 6.446535 9.909889 11.985951 1.159346 9.237296 32 H 3.318470 4.919018 5.906097 10.903082 2.133281 33 H 3.002739 2.713710 4.197053 9.435333 2.149532 34 H 3.964419 3.294983 3.911356 11.009280 2.193961 35 H 2.723067 5.313458 7.082245 9.197599 2.807667 36 H 4.011517 5.450438 6.766851 10.951541 2.749297 37 H 3.221730 6.383481 7.831531 10.053612 3.485251 38 H 3.781988 2.024125 4.125277 9.690051 1.926925 39 H 5.189267 3.556999 4.898074 11.383588 2.705870 40 H 7.565887 5.763473 5.182574 15.000241 4.704875 41 H 7.498180 5.183101 5.600946 13.838208 4.699005 42 H 6.375126 3.221530 2.147716 13.011064 3.913943 43 H 3.347980 7.278399 8.620444 7.726033 5.746745 44 H 7.231642 2.096507 2.143624 12.286136 4.891620 45 H 4.093627 8.313322 9.966666 5.620306 7.049286 46 H 2.434547 6.011628 8.165305 5.639197 4.812349 47 H 5.827069 9.776209 11.615182 3.481901 8.842569 48 H 4.825738 7.929976 10.131575 3.483990 7.206142 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872470 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389799 3.847741 4.481990 17 C 3.535401 3.650812 1.392152 3.571222 4.869754 18 C 3.659336 4.389895 5.858006 4.258093 2.213695 19 C 4.437496 4.369106 2.443041 4.858857 5.813937 20 C 4.709459 4.805667 2.431491 4.633048 6.124048 21 C 4.792729 2.523679 3.431077 5.994749 5.372740 22 C 3.902273 4.468624 6.135049 4.768920 2.429588 23 C 5.049090 5.067987 2.784303 5.161345 6.495273 24 C 4.917638 5.528261 6.988317 5.287383 3.573091 25 C 5.581919 3.463107 3.999901 6.490963 6.154755 26 C 6.146769 6.635926 8.274186 6.575660 4.716038 27 C 5.187957 5.823399 7.003787 5.292708 4.105374 28 C 7.332083 7.776317 9.373383 7.633562 5.959288 29 C 6.545842 7.093195 8.268643 6.555653 5.487093 30 C 7.507946 7.980704 9.375627 7.629167 6.285986 31 C 8.879505 9.308823 10.672505 8.926977 7.694593 32 H 1.090641 2.805695 2.628630 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164076 2.621307 34 H 2.715229 1.085616 2.893408 4.194197 3.008206 35 H 2.151777 4.155420 3.522550 1.086930 2.716080 36 H 2.163931 4.222453 2.682637 1.088727 3.431713 37 H 2.158014 4.687440 3.996386 1.088487 2.727808 38 H 3.216873 2.425015 2.681650 3.752026 3.734432 39 H 3.712554 3.898039 2.124242 3.552332 4.882932 40 H 5.155590 5.039703 3.415712 5.652008 6.463824 41 H 5.584105 5.719307 3.413944 5.321581 6.972911 42 H 4.942927 2.859631 3.754555 6.230478 5.511265 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334674 6.778905 8.536804 6.902028 4.844267 46 H 4.531229 5.256005 6.165882 4.509353 3.695564 47 H 8.270655 8.661518 10.351787 8.615390 6.853899 48 H 7.004953 7.550286 8.521459 6.865186 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614461 6.742097 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406291 4.185164 6.825050 4.135120 4.807208 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881456 7.711500 1.466544 9.225497 9.080079 25 C 4.523830 4.143245 7.337617 5.119453 4.774764 26 C 9.087278 9.062015 2.503305 10.448240 10.429215 27 C 8.077975 7.488733 2.473292 9.367041 8.854527 28 C 10.277128 10.048684 3.768772 11.628325 11.426178 29 C 9.392886 8.650036 3.749521 10.663357 10.002908 30 C 10.419159 9.869247 4.258906 11.731101 11.237899 31 C 11.761233 11.082799 5.685943 13.057171 12.439395 32 H 2.761582 3.824060 4.306195 3.977805 4.789453 33 H 4.117271 4.454049 3.617659 5.440105 5.704796 34 H 2.947996 4.202089 4.637290 4.235029 5.204271 35 H 4.566873 3.786204 4.039154 5.583880 4.947035 36 H 3.394655 2.931280 5.316836 4.169765 3.784820 37 H 4.568023 4.564956 4.303041 5.521104 5.514580 38 H 3.952272 2.851354 4.887851 4.999287 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345646 4.694971 7.053567 4.010626 5.209781 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392085 4.657559 8.076695 5.859169 5.171175 45 H 9.207925 9.452224 2.733506 10.575142 10.796887 46 H 7.318916 6.535591 2.657480 8.560192 7.886815 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732021 8.733655 4.614225 10.944482 10.048933 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762304 8.797954 0.000000 24 C 7.878563 2.532867 9.734270 0.000000 25 C 2.085930 7.652775 5.207255 8.105085 0.000000 26 C 8.906060 3.021467 11.032090 1.398743 9.206075 27 C 8.104335 3.763966 9.682215 1.398494 7.991856 28 C 9.983134 4.400943 12.126401 2.417226 10.079461 29 C 9.272564 4.943520 10.907270 2.417658 8.979538 30 C 10.153684 5.204283 12.074601 2.792577 9.980201 31 C 11.406155 6.607973 13.338689 4.219634 11.089563 32 H 4.768569 4.223062 4.824138 5.677384 5.909250 33 H 3.240421 3.776886 6.089426 4.641999 3.879258 34 H 2.643291 4.396709 5.189318 5.919728 4.126105 35 H 6.313286 4.840976 5.711872 4.818391 6.491318 36 H 5.974601 5.788527 4.304081 6.340362 6.423950 37 H 6.864766 4.694045 5.912778 5.331815 7.509856 38 H 3.744699 5.587413 5.047728 5.585451 3.223565 39 H 4.672186 7.181954 3.363874 7.314761 4.223454 40 H 4.584973 8.497378 2.156069 9.953541 5.815330 41 H 5.640009 9.352902 2.136454 9.738869 5.285549 42 H 1.077141 6.814442 4.892896 8.220869 3.142381 43 H 7.503667 1.076251 9.764926 2.938962 8.436309 44 H 3.126614 8.501060 5.733566 8.715799 1.076988 45 H 9.008650 2.724179 11.278831 2.156086 9.527909 46 H 7.515180 4.023430 8.777857 2.138730 7.299160 47 H 10.822130 5.060445 13.114495 3.397066 10.976559 48 H 9.635587 5.881500 11.055407 3.397676 9.127133 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114937 8.060054 7.489071 8.365824 33 H 5.695711 4.976447 6.799521 6.207567 7.024752 34 H 6.917449 6.425226 8.151038 7.736684 8.517241 35 H 6.166106 4.570997 7.090872 5.751053 6.917372 36 H 7.647261 6.265189 8.686721 7.492951 8.623373 37 H 6.512467 5.468188 7.586726 6.707505 7.675714 38 H 6.887038 5.273163 7.747538 6.349443 7.517177 39 H 8.693800 6.913998 9.572502 7.983086 9.260640 40 H 11.119433 10.200976 12.348084 11.524658 12.538531 41 H 11.113132 9.380808 12.035426 10.449407 11.737681 42 H 9.182986 8.602467 10.339669 9.826317 10.637033 43 H 2.913326 4.307048 4.246301 5.305726 5.284607 44 H 9.819658 8.462106 10.591187 9.341014 10.375126 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341704 3.322685 0.000000 34 H 9.886181 2.565256 1.773228 0.000000 35 H 8.152857 3.051508 4.234164 4.681990 0.000000 36 H 9.892032 2.505135 4.715656 4.516775 1.771068 37 H 8.973450 2.479930 4.891424 4.823019 1.768440 38 H 8.687969 4.021713 2.538024 3.479885 3.448037 39 H 10.405952 4.269853 4.487347 4.652024 3.446311 40 H 13.891115 4.515134 6.118416 4.702040 6.468378 41 H 12.874671 5.757675 6.553065 6.206237 5.492546 42 H 11.935919 4.685965 3.633572 2.541753 6.704942 43 H 6.618129 5.157118 4.593352 5.157132 5.899033 44 H 11.396460 6.843621 4.766000 5.174037 7.100774 45 H 4.570972 6.836605 5.865861 6.895593 6.650211 46 H 4.586522 5.539877 4.524801 5.958658 3.686576 47 H 2.666467 8.938909 7.668180 8.969825 8.116811 48 H 2.667199 8.010821 6.718708 8.293240 5.949882 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789100 0.000000 39 H 3.046411 4.599156 2.390660 0.000000 40 H 4.994815 6.192381 5.970174 4.938495 0.000000 41 H 4.430767 6.196509 4.715916 2.495082 4.285203 42 H 6.209645 6.989641 4.556364 5.338333 4.225028 43 H 6.830798 5.667514 6.562440 8.233634 9.334848 44 H 7.100692 8.264437 3.741258 4.581389 6.583568 45 H 7.981676 6.759159 7.385366 9.195624 11.159106 46 H 5.409187 4.819058 4.404634 5.906499 9.444250 47 H 9.681141 8.514737 8.760341 10.623425 13.249250 48 H 7.714069 7.088353 6.465648 7.962719 11.861745 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391720 7.460998 0.000000 44 H 5.482561 4.154860 9.288151 0.000000 45 H 11.553780 9.165608 2.252291 10.219003 0.000000 46 H 8.366576 8.073524 4.772862 7.741952 4.281010 47 H 13.082166 11.133673 4.696175 11.496048 2.449883 48 H 10.389565 10.275559 6.323405 9.379034 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2957986761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2559746127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2591 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 -0.000003306 -0.000001822 2 9 0.000000389 -0.000003668 -0.000001166 3 9 0.000000466 -0.000000259 -0.000000780 4 8 -0.000000150 0.000001088 0.000000803 5 7 -0.000000539 -0.000001824 0.000002931 6 7 0.000000225 0.000000332 -0.000001528 7 7 -0.000000985 -0.000000476 0.000004077 8 7 -0.000001334 -0.000002647 0.000005174 9 7 -0.000000154 0.000005382 0.000000832 10 6 0.000000330 0.000000073 -0.000000445 11 6 0.000000445 -0.000000748 -0.000001872 12 6 -0.000000403 -0.000001690 0.000001290 13 6 -0.000000093 -0.000000444 0.000000103 14 6 0.000000786 0.000000941 -0.000003469 15 6 0.000000404 -0.000001161 -0.000001954 16 6 0.000000024 -0.000002116 -0.000000818 17 6 -0.000000132 0.000001316 -0.000000172 18 6 0.000000289 -0.000000694 -0.000001221 19 6 0.000000820 -0.000001951 -0.000000728 20 6 0.000000073 0.000001411 -0.000000235 21 6 -0.000001040 -0.000002979 0.000003912 22 6 0.000000499 -0.000002499 -0.000001712 23 6 -0.000000311 -0.000000382 -0.000000956 24 6 0.000000226 0.000000709 -0.000000688 25 6 -0.000001168 -0.000000500 0.000005411 26 6 0.000000192 -0.000000002 -0.000000673 27 6 0.000000125 0.000002642 -0.000000628 28 6 0.000000255 0.000001227 -0.000000284 29 6 -0.000000330 0.000003833 -0.000000078 30 6 -0.000000034 0.000003081 0.000000065 31 6 -0.000000655 0.000004519 0.000000589 32 1 0.000000652 -0.000001921 -0.000002648 33 1 -0.000000403 -0.000001688 0.000001835 34 1 -0.000000048 -0.000003421 0.000000667 35 1 0.000000655 0.000002286 -0.000002748 36 1 0.000000878 0.000001380 -0.000003397 37 1 0.000001110 0.000000755 -0.000004662 38 1 -0.000000612 0.000001458 0.000001965 39 1 -0.000000150 0.000002676 0.000000351 40 1 0.000000347 -0.000003338 -0.000001387 41 1 -0.000000054 0.000002694 -0.000000099 42 1 -0.000000485 -0.000004583 0.000002992 43 1 0.000000507 -0.000003512 -0.000001605 44 1 -0.000001527 0.000000322 0.000006346 45 1 0.000000357 -0.000001440 -0.000001264 46 1 0.000000046 0.000003125 -0.000000336 47 1 0.000000059 0.000000695 -0.000000410 48 1 -0.000000271 0.000005300 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000083 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= -1.32D-11 DEPred=-3.90D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.83347186D-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: 0.58436 0.41564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 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-3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-1.866018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575608 2.602848 2 9 0 -3.555520 -0.939187 1.736269 3 9 0 -6.925959 -0.954087 -1.501471 4 8 0 -0.782203 0.310124 -1.217515 5 7 0 -2.177655 1.986196 0.806223 6 7 0 1.561672 -1.046292 0.238713 7 7 0 -1.968567 2.726220 -0.303403 8 7 0 -3.789718 3.459427 0.799812 9 7 0 8.652799 0.785417 -1.743770 10 6 0 -1.501965 -0.187026 -0.117410 11 6 0 -0.865046 -1.549579 0.272175 12 6 0 -1.371990 0.812381 1.051559 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773329 -2.476925 -0.936289 15 6 0 0.490029 -1.368828 0.889345 16 6 0 -3.929120 -0.765142 0.447859 17 6 0 -3.408110 -0.224621 -1.795766 18 6 0 2.653994 -0.937608 1.067527 19 6 0 -5.261122 -0.958806 0.142358 20 6 0 -4.735915 -0.409055 -2.155704 21 6 0 -3.272556 2.426772 1.439563 22 6 0 2.394061 -1.187733 2.387599 23 6 0 -5.639509 -0.773205 -1.175254 24 6 0 3.949907 -0.572972 0.485804 25 6 0 -2.960294 3.596858 -0.258817 26 6 0 5.119910 -0.548000 1.251931 27 6 0 4.023260 -0.240638 -0.870647 28 6 0 6.329637 -0.198296 0.684502 29 6 0 5.228525 0.109784 -1.449152 30 6 0 6.390540 0.133382 -0.673016 31 6 0 7.638631 0.493304 -1.263961 32 1 0 -1.521602 -1.989186 1.023958 33 1 0 -0.327883 1.109791 1.131707 34 1 0 -1.694865 0.379528 1.993340 35 1 0 -0.095320 -2.053761 -1.672939 36 1 0 -1.753109 -2.610056 -1.391956 37 1 0 -0.396285 -3.451834 -0.632654 38 1 0 -1.016348 1.248804 -1.307203 39 1 0 -2.679270 0.054695 -2.541715 40 1 0 -5.972494 -1.239928 0.903188 41 1 0 -5.070492 -0.274801 -3.173316 42 1 0 -3.641613 1.975404 2.345266 43 1 0 3.068412 -1.165637 3.226097 44 1 0 -3.080702 4.355174 -1.014040 45 1 0 5.090462 -0.809701 2.300136 46 1 0 3.118770 -0.260766 -1.459937 47 1 0 7.229064 -0.182798 1.282642 48 1 0 5.277256 0.366199 -2.497534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943240 3.364723 6.042938 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074770 4.847743 7 N 5.856308 4.484851 6.289337 2.842636 1.350046 8 N 7.009579 4.503288 5.883113 4.799256 2.183849 9 N 9.330413 12.811244 15.677445 9.461612 11.191205 10 C 3.789588 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546225 2.881774 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363437 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207233 1.352726 3.580032 3.719242 3.281145 17 C 6.196129 3.606606 3.604718 2.741481 3.629336 18 C 2.534165 6.245421 9.918444 4.311114 5.653472 19 C 6.516564 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588565 21 C 5.786597 3.390837 5.781629 4.212139 1.339416 22 C 1.711089 5.990286 10.101596 5.032800 5.785773 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972556 7.617691 11.062503 5.106272 6.648235 25 C 6.974712 4.991028 6.162936 4.057807 2.083522 26 C 4.695920 8.697741 12.363215 6.455189 7.737911 27 C 4.961597 8.044992 10.990557 4.849343 6.798679 28 C 6.066681 9.968524 13.455874 7.379324 8.784125 29 C 6.276375 9.402483 12.201067 6.018525 7.966125 30 C 6.750103 10.289760 13.386488 7.195551 8.890165 31 C 8.173335 11.677433 14.638259 8.422954 10.142675 32 H 2.790242 2.397229 6.054444 3.295108 4.035031 33 H 3.243323 3.870587 7.397826 2.522839 2.072603 34 H 3.182734 2.295023 6.430908 3.338766 2.055169 35 H 4.383059 4.983770 6.920717 2.503432 5.177221 36 H 4.821979 3.978226 5.432551 3.082295 5.112510 37 H 3.909373 4.680380 7.044872 3.826660 5.900493 38 H 5.133784 4.527407 6.309831 0.971590 2.521696 39 H 6.389515 4.478477 4.487105 2.327577 3.897564 40 H 6.933893 2.574146 2.602535 5.817144 4.981774 41 H 8.296692 5.180788 2.588291 4.749392 5.414549 42 H 5.646899 2.978780 5.845189 4.862385 2.124133 43 H 2.443596 6.793184 11.058124 6.062243 6.581114 44 H 7.928750 5.984973 6.573571 4.656922 3.121043 45 H 4.426280 8.665317 12.604263 6.936575 7.929334 46 H 4.887389 7.431159 10.068713 3.949971 6.183561 47 H 6.765479 10.820590 14.446829 8.406792 9.665293 48 H 7.096326 9.881653 12.314778 6.193435 8.313537 6 7 8 9 10 6 N 0.000000 7 N 5.195029 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587456 10.892878 12.978304 0.000000 10 C 3.201723 2.956233 4.401333 10.330049 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566757 2.419630 3.593833 10.407257 1.543436 13 C 4.633329 3.283987 4.146960 11.748502 1.526391 14 C 2.979860 5.376045 6.881346 10.007336 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525520 16 C 5.501962 4.074036 4.241496 12.865153 2.558287 17 C 5.432585 3.606507 4.522705 12.103239 2.540017 18 C 1.375469 6.055672 7.805576 6.845280 4.386279 19 C 6.824035 4.961757 4.702984 14.149098 3.846347 20 C 6.767488 4.573749 4.959387 13.448201 3.829148 21 C 6.072394 2.197268 1.320271 12.451576 3.520099 22 C 2.308807 6.449268 7.896600 7.754569 4.738724 23 C 7.343765 5.146058 5.023723 14.388279 4.310675 24 C 2.447193 6.821719 8.732733 5.378979 5.498702 25 C 6.500350 1.320424 1.351861 12.040482 4.057646 26 C 3.733090 7.961538 9.779844 4.820117 6.771604 27 C 2.817655 6.710142 8.804745 4.821593 5.576589 28 C 4.863263 8.853754 10.760743 3.501610 7.872559 29 C 4.198954 7.743166 9.879608 3.502704 6.867396 30 C 5.053795 8.759800 10.810617 2.586403 7.918522 31 C 6.446536 9.909937 11.986000 1.159346 9.237311 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002756 2.713712 4.197052 9.435371 2.149533 34 H 3.964430 3.294983 3.911355 11.009309 2.193960 35 H 2.723055 5.313464 7.082254 9.197582 2.807672 36 H 4.011510 5.450432 6.766849 10.951526 2.749294 37 H 3.221725 6.383481 7.831531 10.053596 3.485251 38 H 3.781997 2.024128 4.125282 9.690083 1.926924 39 H 5.189271 3.556991 4.898071 11.383605 2.705870 40 H 7.565888 5.763473 5.182580 15.000253 4.704875 41 H 7.498182 5.183094 5.600946 13.838221 4.699006 42 H 6.375137 3.221530 2.147717 13.011104 3.913945 43 H 3.347980 7.278398 8.620442 7.726032 5.746743 44 H 7.231656 2.096506 2.143625 12.286200 4.891619 45 H 4.093629 8.313306 9.966645 5.620305 7.049279 46 H 2.434547 6.011710 8.165384 5.639197 4.812380 47 H 5.827070 9.776214 11.615183 3.481900 8.842569 48 H 4.825738 7.930061 10.131662 3.483991 7.206170 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389905 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372742 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161344 6.495273 24 C 4.917639 5.528279 6.988324 5.287376 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635929 8.274187 6.575661 4.716039 27 C 5.187958 5.823440 7.003804 5.292689 4.105375 28 C 7.332084 7.776327 9.373388 7.633560 5.959290 29 C 6.545843 7.093236 8.268661 6.555634 5.487094 30 C 7.507947 7.980731 9.375638 7.629156 6.285987 31 C 8.879505 9.308853 10.672518 8.926965 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893406 4.194195 3.008208 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681649 3.752025 3.734433 39 H 3.712557 3.898037 2.124242 3.552338 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942928 2.859630 3.754560 6.230480 5.511266 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009792 45 H 6.334676 6.778892 8.536799 6.902037 4.844268 46 H 4.531229 5.256061 6.165906 4.509323 3.695565 47 H 8.270657 8.661520 10.351787 8.615391 6.853900 48 H 7.004953 7.550339 8.521483 6.865160 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185166 6.825061 4.135126 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711506 1.466544 9.225501 9.080084 25 C 4.523832 4.143241 7.337629 5.119455 4.774761 26 C 9.087278 9.062017 2.503305 10.448241 10.429216 27 C 8.077990 7.488749 2.473293 9.367054 8.854540 28 C 10.277131 10.048689 3.768772 11.628327 11.426182 29 C 9.392902 8.650054 3.749521 10.663371 10.002923 30 C 10.419169 9.869259 4.258906 11.731109 11.237909 31 C 11.761245 11.082812 5.685943 13.057181 12.439407 32 H 2.761578 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454049 3.617672 5.440106 5.704797 34 H 2.947995 4.202087 4.637300 4.235028 5.204269 35 H 4.566876 3.786214 4.039143 5.583883 4.947044 36 H 3.394651 2.931278 5.316832 4.169761 3.784818 37 H 4.568014 4.564956 4.303040 5.521093 5.514578 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694974 7.053575 4.010636 5.209786 43 H 7.539526 8.249240 2.209788 8.884445 9.510190 44 H 5.392086 4.657554 8.076707 5.859169 5.171170 45 H 9.207919 9.452220 2.733507 10.575137 10.796884 46 H 7.318936 6.535613 2.657481 8.560210 7.886834 47 H 11.204511 11.073745 4.641905 12.566113 12.451271 48 H 9.732042 8.733678 4.614226 10.944500 10.048953 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878584 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207254 8.105110 0.000000 26 C 8.906063 3.021465 11.032091 1.398743 9.206079 27 C 8.104386 3.763968 9.682227 1.398494 7.991917 28 C 9.983147 4.400942 12.126404 2.417226 10.079477 29 C 9.272620 4.943521 10.907284 2.417659 8.979607 30 C 10.153721 5.204282 12.074610 2.792577 9.980246 31 C 11.406198 6.607972 13.338700 4.219633 11.089615 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642022 3.879259 34 H 2.643291 4.396710 5.189316 5.919744 4.126104 35 H 6.313293 4.840970 5.711878 4.818378 6.491326 36 H 5.974600 5.788528 4.304078 6.340354 6.423945 37 H 6.864767 4.694051 5.912771 5.331809 7.509857 38 H 3.744704 5.587411 5.047727 5.585465 3.223569 39 H 4.672185 7.181954 3.363874 7.314767 4.223448 40 H 4.584981 8.497378 2.156068 9.953546 5.815333 41 H 5.640011 9.352902 2.136454 9.738874 5.285545 42 H 1.077141 6.814439 4.892904 8.220887 3.142381 43 H 7.503664 1.076251 9.764926 2.938961 8.436307 44 H 3.126614 8.501059 5.733564 8.715825 1.076988 45 H 9.008630 2.724176 11.278827 2.156086 9.527889 46 H 7.515251 4.023432 8.777874 2.138731 7.299244 47 H 10.822131 5.060443 13.114496 3.397066 10.976562 48 H 9.635662 5.881501 11.055425 3.397676 9.127225 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695715 4.976497 6.799534 6.207617 7.024785 34 H 6.917452 6.425261 8.151048 7.736720 8.517265 35 H 6.166101 4.570972 7.090864 5.751028 6.917356 36 H 7.647261 6.265169 8.686717 7.492931 8.623360 37 H 6.512474 5.468162 7.586728 6.707479 7.675701 38 H 6.887040 5.273202 7.747547 6.349484 7.517203 39 H 8.693802 6.914014 9.572507 7.983104 9.260652 40 H 11.119433 10.200988 12.348087 11.524671 12.538540 41 H 11.113133 9.380819 12.035429 10.449421 11.737690 42 H 9.182985 8.602512 10.339678 9.826367 10.637065 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819663 8.462170 10.591205 9.341087 10.375175 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341740 3.322685 0.000000 34 H 9.886208 2.565254 1.773228 0.000000 35 H 8.152840 3.051509 4.234169 4.681991 0.000000 36 H 9.892017 2.505137 4.715655 4.516772 1.771068 37 H 8.973435 2.479928 4.891428 4.823016 1.768440 38 H 8.687998 4.021712 2.538029 3.479886 3.448041 39 H 10.405965 4.269855 4.487347 4.652021 3.446325 40 H 13.891125 4.515131 6.118417 4.702040 6.468379 41 H 12.874682 5.757676 6.553065 6.206234 5.492556 42 H 11.935956 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593349 5.157134 5.899027 44 H 11.396517 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865845 6.895582 6.650213 46 H 4.586521 5.539875 4.524871 5.958706 3.686539 47 H 2.666466 8.938911 7.668182 8.969828 8.116807 48 H 2.667199 8.010819 6.718772 8.293287 5.949852 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046410 4.599160 2.390654 0.000000 40 H 4.994812 6.192369 5.970175 4.938494 0.000000 41 H 4.430766 6.196508 4.715913 2.495081 4.285203 42 H 6.209647 6.989640 4.556368 5.338334 4.225039 43 H 6.830800 5.667520 6.562438 8.233633 9.334849 44 H 7.100686 8.264437 3.741261 4.581382 6.583570 45 H 7.981684 6.759180 7.385354 9.195620 11.159101 46 H 5.409157 4.819017 4.404693 5.906524 9.444267 47 H 9.681141 8.514747 8.760342 10.623427 13.249251 48 H 7.714041 7.088316 6.465704 7.962744 11.861763 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391719 7.460994 0.000000 44 H 5.482554 4.154861 9.288149 0.000000 45 H 11.553778 9.165586 2.252283 10.218983 0.000000 46 H 8.366592 8.073586 4.772865 7.742039 4.281010 47 H 13.082168 11.133671 4.696171 11.496052 2.449883 48 H 10.389584 10.275625 6.323407 9.379133 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896746 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949346135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551105588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3158 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3287 2939. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000611 -0.000003409 -0.000002095 2 9 0.000000349 -0.000003668 -0.000001051 3 9 0.000000225 -0.000000291 -0.000000904 4 8 -0.000000190 0.000001426 0.000000629 5 7 -0.000000664 -0.000001885 0.000003005 6 7 0.000000248 0.000000219 -0.000001355 7 7 -0.000001015 -0.000000352 0.000004164 8 7 -0.000001182 -0.000002359 0.000005107 9 7 -0.000000358 0.000005455 0.000000869 10 6 -0.000000002 -0.000000349 -0.000000067 11 6 0.000000515 -0.000000666 -0.000001922 12 6 -0.000000291 -0.000001860 0.000001332 13 6 0.000000033 -0.000000366 -0.000000256 14 6 0.000000780 0.000001029 -0.000003302 15 6 0.000000509 -0.000001092 -0.000001869 16 6 0.000000249 -0.000001984 -0.000000816 17 6 0.000000005 0.000001328 0.000000026 18 6 0.000000326 -0.000000615 -0.000001295 19 6 0.000000361 -0.000002008 -0.000000958 20 6 0.000000001 0.000001383 -0.000000244 21 6 -0.000000730 -0.000003264 0.000003670 22 6 0.000000487 -0.000002511 -0.000001619 23 6 0.000000167 -0.000000317 -0.000000678 24 6 0.000000146 0.000000681 -0.000000847 25 6 -0.000001361 -0.000000597 0.000005286 26 6 0.000000278 0.000000010 -0.000000823 27 6 0.000000048 0.000002640 -0.000000432 28 6 0.000000113 0.000001249 -0.000000516 29 6 -0.000000073 0.000003849 0.000000138 30 6 -0.000000077 0.000003151 0.000000057 31 6 -0.000000414 0.000004368 0.000000579 32 1 0.000000714 -0.000001954 -0.000002610 33 1 -0.000000383 -0.000001711 0.000001729 34 1 -0.000000070 -0.000003390 0.000000723 35 1 0.000000614 0.000002308 -0.000002743 36 1 0.000000822 0.000001346 -0.000003438 37 1 0.000001131 0.000000748 -0.000004686 38 1 -0.000000519 0.000001473 0.000001925 39 1 -0.000000161 0.000002636 0.000000326 40 1 0.000000426 -0.000003330 -0.000001351 41 1 -0.000000079 0.000002693 -0.000000046 42 1 -0.000000625 -0.000004553 0.000003071 43 1 0.000000519 -0.000003465 -0.000001603 44 1 -0.000001575 0.000000346 0.000006389 45 1 0.000000334 -0.000001486 -0.000001185 46 1 -0.000000013 0.000003130 -0.000000343 47 1 0.000000055 0.000000683 -0.000000420 48 1 -0.000000284 0.000005331 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001938 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 0.000000027 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= 8.19D-12 DEPred=-1.87D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.04834920D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 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-0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000024 0.000004 NO Predicted change in Energy=-5.455049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575627 2.602851 2 9 0 -3.555520 -0.939170 1.736274 3 9 0 -6.925962 -0.954079 -1.501463 4 8 0 -0.782201 0.310108 -1.217520 5 7 0 -2.177642 1.986196 0.806209 6 7 0 1.561668 -1.046297 0.238718 7 7 0 -1.968551 2.726214 -0.303420 8 7 0 -3.789698 3.459435 0.799792 9 7 0 8.652782 0.785458 -1.743765 10 6 0 -1.501963 -0.187034 -0.117411 11 6 0 -0.865049 -1.549587 0.272180 12 6 0 -1.371982 0.812379 1.051552 13 6 0 -2.968243 -0.396572 -0.486170 14 6 0 -0.773335 -2.476939 -0.936279 15 6 0 0.490027 -1.368837 0.889349 16 6 0 -3.929120 -0.765133 0.447864 17 6 0 -3.408109 -0.224633 -1.795766 18 6 0 2.653992 -0.937616 1.067531 19 6 0 -5.261123 -0.958793 0.142366 20 6 0 -4.735915 -0.409063 -2.155701 21 6 0 -3.272540 2.426780 1.439548 22 6 0 2.394061 -1.187749 2.387602 23 6 0 -5.639511 -0.773201 -1.175248 24 6 0 3.949902 -0.572972 0.485807 25 6 0 -2.960274 3.596856 -0.258839 26 6 0 5.119912 -0.548033 1.251925 27 6 0 4.023245 -0.240598 -0.870635 28 6 0 6.329637 -0.198319 0.684496 29 6 0 5.228507 0.109834 -1.449138 30 6 0 6.390529 0.133401 -0.673012 31 6 0 7.638617 0.493335 -1.263956 32 1 0 -1.521607 -1.989188 1.023965 33 1 0 -0.327872 1.109784 1.131695 34 1 0 -1.694857 0.379533 1.993336 35 1 0 -0.095327 -2.053780 -1.672932 36 1 0 -1.753116 -2.610071 -1.391944 37 1 0 -0.396293 -3.451848 -0.632640 38 1 0 -1.016341 1.248788 -1.307213 39 1 0 -2.679268 0.054673 -2.541718 40 1 0 -5.972496 -1.239906 0.903199 41 1 0 -5.070493 -0.274816 -3.173314 42 1 0 -3.641599 1.975418 2.345253 43 1 0 3.068412 -1.165654 3.226099 44 1 0 -3.080679 4.355169 -1.014066 45 1 0 5.090471 -0.809769 2.300122 46 1 0 3.118749 -0.260702 -1.459916 47 1 0 7.229069 -0.182846 1.282628 48 1 0 5.277231 0.366283 -2.497513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524689 4.239917 6.278901 0.000000 5 N 4.943251 3.364720 6.042939 2.975233 0.000000 6 N 2.557740 5.332895 8.664675 3.074765 4.847731 7 N 5.856319 4.484849 6.289339 2.842635 1.350046 8 N 7.009591 4.503283 5.883113 4.799255 2.183849 9 N 9.330413 12.811232 15.677435 9.461596 11.191167 10 C 3.789594 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343114 2.384226 3.809180 12 C 3.546236 2.881772 6.362778 2.397667 1.444690 13 C 4.969328 2.361899 4.123732 2.411028 2.823630 14 C 3.953789 4.153050 6.363438 2.801215 4.992787 15 C 1.744154 4.155520 7.802877 2.979315 4.287146 16 C 5.207236 1.352726 3.580032 3.719241 3.281144 17 C 6.196132 3.606606 3.604718 2.741480 3.629338 18 C 2.534165 6.245419 9.918443 4.311112 5.653463 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588567 21 C 5.786608 3.390832 5.781629 4.212138 1.339416 22 C 1.711089 5.990286 10.101596 5.032804 5.785775 23 C 7.458878 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617685 11.062500 5.106266 6.648217 25 C 6.974724 4.991025 6.162938 4.057806 2.083522 26 C 4.695921 8.697741 12.363215 6.455191 7.737911 27 C 4.961596 8.044977 10.990548 4.849321 6.798633 28 C 6.066682 9.968522 13.455871 7.379322 8.784117 29 C 6.276374 9.402468 12.201056 6.018502 7.966076 30 C 6.750103 10.289750 13.386481 7.195538 8.890135 31 C 8.173335 11.677421 14.638251 8.422939 10.142641 32 H 2.790240 2.397233 6.054444 3.295109 4.035032 33 H 3.243336 3.870586 7.397826 2.522838 2.072604 34 H 3.182744 2.295022 6.430910 3.338766 2.055169 35 H 4.383057 4.983772 6.920717 2.503430 5.177218 36 H 4.821974 3.978231 5.432553 3.082296 5.112512 37 H 3.909363 4.680387 7.044876 3.826659 5.900493 38 H 5.133792 4.527406 6.309831 0.971590 2.521694 39 H 6.389518 4.478477 4.487105 2.327577 3.897567 40 H 6.933895 2.574146 2.602535 5.817143 4.981773 41 H 8.296694 5.180788 2.588291 4.749391 5.414552 42 H 5.646911 2.978773 5.845187 4.862383 2.124133 43 H 2.443596 6.793184 11.058124 6.062248 6.581117 44 H 7.928762 5.984970 6.573573 4.656921 3.121043 45 H 4.426281 8.665323 12.604266 6.936584 7.929354 46 H 4.887386 7.431139 10.068700 3.949935 6.183497 47 H 6.765481 10.820591 14.446829 8.406794 9.665295 48 H 7.096325 9.881632 12.314763 6.193404 8.313473 6 7 8 9 10 6 N 0.000000 7 N 5.195016 0.000000 8 N 7.018086 2.251947 0.000000 9 N 7.587454 10.892834 12.978256 0.000000 10 C 3.201717 2.956234 4.401332 10.330034 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566746 2.419630 3.593833 10.407229 1.543436 13 C 4.633325 3.283988 4.146960 11.748488 1.526391 14 C 2.979865 5.376045 6.881346 10.007345 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501959 4.074036 4.241493 12.865141 2.558287 17 C 5.432581 3.606511 4.522707 12.103226 2.540016 18 C 1.375468 6.055663 7.805566 6.845280 4.386276 19 C 6.824033 4.961757 4.702982 14.149087 3.846347 20 C 6.767486 4.573753 4.959389 13.448189 3.829148 21 C 6.072382 2.197268 1.320271 12.451536 3.520098 22 C 2.308807 6.449270 7.896602 7.754569 4.738726 23 C 7.343763 5.146060 5.023723 14.388268 4.310674 24 C 2.447193 6.821700 8.732714 5.378978 5.498695 25 C 6.500337 1.320424 1.351861 12.040433 4.057646 26 C 3.733089 7.961538 9.779844 4.820118 6.771604 27 C 2.817655 6.710091 8.804694 4.821593 5.576570 28 C 4.863261 8.853744 10.760733 3.501610 7.872555 29 C 4.198953 7.743111 9.879551 3.502703 6.867376 30 C 5.053794 8.759766 10.810581 2.586403 7.918510 31 C 6.446535 9.909897 11.985958 1.159346 9.237298 32 H 3.318470 4.919017 5.906097 10.903081 2.133281 33 H 3.002741 2.713711 4.197053 9.435339 2.149533 34 H 3.964420 3.294983 3.911355 11.009284 2.193960 35 H 2.723061 5.313462 7.082251 9.197592 2.807670 36 H 4.011514 5.450435 6.766851 10.951535 2.749295 37 H 3.221731 6.383481 7.831531 10.053612 3.485251 38 H 3.781990 2.024127 4.125279 9.690057 1.926925 39 H 5.189268 3.556997 4.898075 11.383591 2.705870 40 H 7.565886 5.763472 5.182577 15.000242 4.704875 41 H 7.498180 5.183099 5.600949 13.838210 4.699006 42 H 6.375127 3.221530 2.147717 13.011068 3.913944 43 H 3.347980 7.278402 8.620445 7.726032 5.746746 44 H 7.231644 2.096506 2.143625 12.286147 4.891619 45 H 4.093627 8.313327 9.966669 5.620305 7.049287 46 H 2.434547 6.011636 8.165313 5.639197 4.812351 47 H 5.827069 9.776216 11.615186 3.481900 8.842570 48 H 4.825738 7.929986 10.131584 3.483990 7.206144 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167770 3.064628 1.389799 3.847741 4.481989 17 C 3.535401 3.650812 1.392152 3.571223 4.869755 18 C 3.659336 4.389897 5.858007 4.258091 2.213695 19 C 4.437495 4.369106 2.443041 4.858856 5.813936 20 C 4.709459 4.805667 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431079 5.994751 5.372740 22 C 3.902273 4.468626 6.135050 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495273 24 C 4.917638 5.528265 6.988318 5.287380 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635929 8.274187 6.575658 4.716038 27 C 5.187957 5.823404 7.003789 5.292704 4.105375 28 C 7.332083 7.776321 9.373385 7.633560 5.959289 29 C 6.545842 7.093199 8.268645 6.555650 5.487093 30 C 7.507946 7.980708 9.375628 7.629164 6.285986 31 C 8.879504 9.308827 10.672506 8.926973 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164077 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008205 35 H 2.151777 4.155422 3.522555 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088726 3.431712 37 H 2.158014 4.687440 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734433 39 H 3.712555 3.898038 2.124242 3.552334 4.882933 40 H 5.155589 5.039703 3.415712 5.652008 6.463823 41 H 5.584105 5.719306 3.413945 5.321582 6.972911 42 H 4.942927 2.859630 3.754558 6.230480 5.511264 43 H 4.934082 5.325257 7.128369 5.814111 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009791 45 H 6.334674 6.778907 8.536805 6.902027 4.844267 46 H 4.531229 5.256010 6.165884 4.509349 3.695564 47 H 8.270655 8.661521 10.351788 8.615387 6.853899 48 H 7.004953 7.550291 8.521461 6.865182 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742098 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406294 4.185167 6.825052 4.135123 4.807212 22 C 6.627504 7.217571 1.368473 7.980937 8.490260 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881457 7.711501 1.466544 9.225497 9.080080 25 C 4.523830 4.143245 7.337620 5.119454 4.774765 26 C 9.087278 9.062017 2.503305 10.448241 10.429216 27 C 8.077976 7.488735 2.473292 9.367042 8.854528 28 C 10.277129 10.048686 3.768772 11.628325 11.426179 29 C 9.392888 8.650039 3.749521 10.663358 10.002910 30 C 10.419160 9.869249 4.258906 11.731101 11.237900 31 C 11.761234 11.082801 5.685943 13.057172 12.439397 32 H 2.761580 3.824060 4.306196 3.977803 4.789452 33 H 4.117272 4.454049 3.617662 5.440105 5.704797 34 H 2.947996 4.202088 4.637292 4.235028 5.204270 35 H 4.566877 3.786211 4.039147 5.583884 4.947042 36 H 3.394655 2.931278 5.316834 4.169765 3.784818 37 H 4.568019 4.564955 4.303043 5.521099 5.514578 38 H 3.952272 2.851352 4.887854 4.999287 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633346 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345650 4.694974 7.053567 4.010632 5.209786 43 H 7.539527 8.249241 2.209788 8.884445 9.510191 44 H 5.392085 4.657558 8.076699 5.859169 5.171174 45 H 9.207925 9.452224 2.733506 10.575142 10.796888 46 H 7.318917 6.535593 2.657480 8.560193 7.886817 47 H 11.204512 11.073745 4.641905 12.566113 12.451270 48 H 9.732022 8.733657 4.614225 10.944483 10.048935 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878566 2.532867 9.734271 0.000000 25 C 2.085930 7.652777 5.207256 8.105091 0.000000 26 C 8.906063 3.021467 11.032091 1.398743 9.206080 27 C 8.104340 3.763966 9.682216 1.398494 7.991864 28 C 9.983138 4.400943 12.126402 2.417226 10.079468 29 C 9.272570 4.943520 10.907272 2.417658 8.979547 30 C 10.153689 5.204282 12.074602 2.792577 9.980209 31 C 11.406161 6.607972 13.338690 4.219633 11.089572 32 H 4.768569 4.223063 4.824137 5.677384 5.909250 33 H 3.240420 3.776888 6.089427 4.642003 3.879259 34 H 2.643291 4.396710 5.189317 5.919730 4.126104 35 H 6.313290 4.840971 5.711878 4.818384 6.491323 36 H 5.974601 5.788527 4.304080 6.340358 6.423947 37 H 6.864767 4.694047 5.912774 5.331816 7.509857 38 H 3.744702 5.587415 5.047727 5.585455 3.223567 39 H 4.672187 7.181955 3.363874 7.314762 4.223454 40 H 4.584977 8.497378 2.156069 9.953542 5.815331 41 H 5.640013 9.352903 2.136454 9.738870 5.285549 42 H 1.077141 6.814441 4.892901 8.220871 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436311 44 H 3.126614 8.501062 5.733566 8.715805 1.076988 45 H 9.008651 2.724179 11.278831 2.156086 9.527912 46 H 7.515187 4.023430 8.777859 2.138730 7.299169 47 H 10.822133 5.060445 13.114496 3.397066 10.976565 48 H 9.635595 5.881500 11.055408 3.397676 9.127144 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695715 4.976453 6.799526 6.207573 7.024757 34 H 6.917451 6.425230 8.151041 7.736688 8.517244 35 H 6.166099 4.570990 7.090865 5.751045 6.917364 36 H 7.647258 6.265183 8.686717 7.492945 8.623367 37 H 6.512468 5.468189 7.586727 6.707505 7.675714 38 H 6.887042 5.273168 7.747542 6.349448 7.517182 39 H 8.693802 6.914000 9.572504 7.983088 9.260642 40 H 11.119433 10.200977 12.348085 11.524659 12.538532 41 H 11.113133 9.380809 12.035427 10.449409 11.737682 42 H 9.182986 8.602470 10.339671 9.826322 10.637036 43 H 2.913326 4.307048 4.246300 5.305726 5.284607 44 H 9.819663 8.462115 10.591195 9.341024 10.375135 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341709 3.322685 0.000000 34 H 9.886184 2.565255 1.773228 0.000000 35 H 8.152849 3.051509 4.234165 4.681990 0.000000 36 H 9.892026 2.505137 4.715655 4.516774 1.771068 37 H 8.973450 2.479929 4.891426 4.823017 1.768440 38 H 8.687974 4.021713 2.538027 3.479886 3.448040 39 H 10.405954 4.269853 4.487347 4.652023 3.446320 40 H 13.891115 4.515132 6.118417 4.702040 6.468381 41 H 12.874672 5.757675 6.553066 6.206236 5.492553 42 H 11.935922 4.685965 3.633570 2.541752 6.704946 43 H 6.618128 5.157119 4.593353 5.157135 5.899027 44 H 11.396470 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836606 5.865863 6.895595 6.650205 46 H 4.586521 5.539877 4.524808 5.958662 3.686569 47 H 2.666466 8.938910 7.668184 8.969828 8.116804 48 H 2.667199 8.010821 6.718715 8.293245 5.949875 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789101 0.000000 39 H 3.046408 4.599157 2.390657 0.000000 40 H 4.994816 6.192376 5.970174 4.938495 0.000000 41 H 4.430766 6.196507 4.715914 2.495081 4.285203 42 H 6.209647 6.989640 4.556366 5.338336 4.225034 43 H 6.830798 5.667516 6.562443 8.233635 9.334848 44 H 7.100689 8.264437 3.741260 4.581388 6.583568 45 H 7.981674 6.759160 7.385369 9.195625 11.159106 46 H 5.409180 4.819058 4.404640 5.906502 9.444252 47 H 9.681137 8.514738 8.760345 10.623427 13.249251 48 H 7.714062 7.088353 6.465654 7.962722 11.861747 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391720 7.460997 0.000000 44 H 5.482560 4.154860 9.288154 0.000000 45 H 11.553781 9.165607 2.252290 10.219008 0.000000 46 H 8.366577 8.073528 4.772862 7.741961 4.281010 47 H 13.082167 11.133674 4.696174 11.496055 2.449883 48 H 10.389567 10.275565 6.323405 9.379045 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896740 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2955875370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2557634779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2409 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2379 707. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000694 -0.000003351 -0.000001940 2 9 0.000000372 -0.000003668 -0.000001105 3 9 0.000000373 -0.000000274 -0.000000841 4 8 -0.000000159 0.000001271 0.000000671 5 7 -0.000000743 -0.000001839 0.000003067 6 7 0.000000402 0.000000270 -0.000001516 7 7 -0.000000864 -0.000000278 0.000003881 8 7 -0.000001230 -0.000002687 0.000005307 9 7 -0.000000287 0.000005400 0.000000860 10 6 0.000000226 -0.000000139 -0.000000270 11 6 0.000000439 -0.000000722 -0.000002014 12 6 -0.000000293 -0.000001919 0.000001338 13 6 0.000000026 -0.000000385 -0.000000069 14 6 0.000000794 0.000000996 -0.000003389 15 6 0.000000428 -0.000001115 -0.000001803 16 6 0.000000104 -0.000002070 -0.000000683 17 6 -0.000000122 0.000001344 -0.000000197 18 6 0.000000298 -0.000000621 -0.000001224 19 6 0.000000539 -0.000001996 -0.000000871 20 6 0.000000054 0.000001401 -0.000000238 21 6 -0.000001034 -0.000002953 0.000003786 22 6 0.000000460 -0.000002524 -0.000001658 23 6 -0.000000085 -0.000000344 -0.000000834 24 6 0.000000258 0.000000703 -0.000000751 25 6 -0.000001235 -0.000000616 0.000005373 26 6 0.000000132 -0.000000001 -0.000000750 27 6 0.000000048 0.000002610 -0.000000469 28 6 0.000000098 0.000001210 -0.000000254 29 6 -0.000000270 0.000003821 -0.000000023 30 6 -0.000000088 0.000003134 0.000000003 31 6 -0.000000342 0.000004489 0.000000511 32 1 0.000000653 -0.000001957 -0.000002579 33 1 -0.000000361 -0.000001690 0.000001758 34 1 -0.000000079 -0.000003414 0.000000730 35 1 0.000000622 0.000002306 -0.000002727 36 1 0.000000828 0.000001360 -0.000003423 37 1 0.000001123 0.000000752 -0.000004666 38 1 -0.000000571 0.000001472 0.000001972 39 1 -0.000000147 0.000002657 0.000000344 40 1 0.000000399 -0.000003340 -0.000001364 41 1 -0.000000062 0.000002696 -0.000000043 42 1 -0.000000539 -0.000004548 0.000002984 43 1 0.000000484 -0.000003487 -0.000001644 44 1 -0.000001558 0.000000355 0.000006344 45 1 0.000000352 -0.000001434 -0.000001265 46 1 0.000000020 0.000003114 -0.000000345 47 1 0.000000104 0.000000708 -0.000000401 48 1 -0.000000261 0.000005305 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001938 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 0.000000054 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= 3.64D-12 DEPred=-5.46D-12 R=-6.67D-01 Trust test=-6.67D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.21295464D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004674 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96713 -0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17317 0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13793 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 0.00000 0.00000 -0.00000 -0.00000 -0.91702 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97827 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82583 -0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03714 D49 0.10529 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 0.00000 0.00000 0.00001 0.00001 1.12747 D55 -0.97146 0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06655 0.00000 0.00000 0.00001 0.00001 -3.06654 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13799 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11159 -0.00000 0.00000 0.00001 0.00001 -3.11158 D61 1.07267 -0.00000 0.00000 0.00001 0.00001 1.07267 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84896 -0.00000 0.00000 -0.00002 -0.00002 1.84894 D64 -1.28493 -0.00000 0.00000 -0.00002 -0.00002 -1.28495 D65 -2.27318 -0.00000 0.00000 -0.00002 -0.00002 -2.27320 D66 0.87612 -0.00000 0.00000 -0.00002 -0.00002 0.87610 D67 -0.18245 -0.00000 0.00000 -0.00002 -0.00002 -0.18248 D68 2.96685 -0.00000 0.00000 -0.00002 -0.00002 2.96683 D69 0.00612 -0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D77 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00267 D80 -3.13586 -0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13776 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05216 -0.00000 0.00000 -0.00005 -0.00005 -3.05221 D90 0.08933 -0.00000 0.00000 -0.00005 -0.00005 0.08928 D91 0.09317 -0.00000 0.00000 -0.00005 -0.00005 0.09312 D92 -3.04852 -0.00000 0.00000 -0.00006 -0.00006 -3.04858 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.022575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575588 2.602847 2 9 0 -3.555520 -0.939203 1.736263 3 9 0 -6.925956 -0.954098 -1.501480 4 8 0 -0.782205 0.310140 -1.217510 5 7 0 -2.177670 1.986197 0.806235 6 7 0 1.561675 -1.046285 0.238710 7 7 0 -1.968586 2.726227 -0.303387 8 7 0 -3.789739 3.459420 0.799833 9 7 0 8.652815 0.785375 -1.743774 10 6 0 -1.501966 -0.187017 -0.117409 11 6 0 -0.865043 -1.549570 0.272170 12 6 0 -1.371999 0.812384 1.051566 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773321 -2.476910 -0.936298 15 6 0 0.490031 -1.368816 0.889342 16 6 0 -3.929120 -0.765151 0.447854 17 6 0 -3.408111 -0.224610 -1.795767 18 6 0 2.653997 -0.937599 1.067524 19 6 0 -5.261120 -0.958819 0.142351 20 6 0 -4.735914 -0.409049 -2.155707 21 6 0 -3.272572 2.426764 1.439579 22 6 0 2.394062 -1.187717 2.387598 23 6 0 -5.639507 -0.773211 -1.175261 24 6 0 3.949912 -0.572971 0.485801 25 6 0 -2.960316 3.596860 -0.258796 26 6 0 5.119909 -0.547972 1.251936 27 6 0 4.023274 -0.240674 -0.870659 28 6 0 6.329640 -0.198279 0.684506 29 6 0 5.228541 0.109737 -1.449165 30 6 0 6.390550 0.133361 -0.673020 31 6 0 7.638644 0.493273 -1.263965 32 1 0 -1.521599 -1.989182 1.023950 33 1 0 -0.327893 1.109799 1.131719 34 1 0 -1.694873 0.379523 1.993343 35 1 0 -0.095307 -2.053743 -1.672942 36 1 0 -1.753098 -2.610037 -1.391970 37 1 0 -0.396280 -3.451821 -0.632665 38 1 0 -1.016355 1.248819 -1.307195 39 1 0 -2.679272 0.054715 -2.541713 40 1 0 -5.972491 -1.239951 0.903177 41 1 0 -5.070491 -0.274789 -3.173319 42 1 0 -3.641625 1.975390 2.345280 43 1 0 3.068412 -1.165620 3.226096 44 1 0 -3.080728 4.355179 -1.014016 45 1 0 5.090455 -0.809642 2.300149 46 1 0 3.118788 -0.260822 -1.459955 47 1 0 7.229062 -0.182759 1.282653 48 1 0 5.277279 0.366123 -2.497554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524676 4.239919 6.278902 0.000000 5 N 4.943229 3.364727 6.042938 2.975236 0.000000 6 N 2.557741 5.332900 8.664678 3.074775 4.847755 7 N 5.856298 4.484853 6.289335 2.842638 1.350046 8 N 7.009568 4.503292 5.883114 4.799260 2.183849 9 N 9.330413 12.811256 15.677455 9.461628 11.191244 10 C 3.789583 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123265 6.343113 2.384225 3.809181 12 C 3.546216 2.881776 6.362777 2.397668 1.444689 13 C 4.969321 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153042 6.363435 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979313 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311116 5.653482 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349761 4.126653 4.588564 21 C 5.786586 3.390843 5.781631 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032797 5.785773 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617696 11.062507 5.106279 6.648254 25 C 6.974701 4.991031 6.162935 4.057810 2.083522 26 C 4.695919 8.697742 12.363216 6.455189 7.737914 27 C 4.961598 8.045005 10.990566 4.849364 6.798723 28 C 6.066681 9.968528 13.455877 7.379328 8.784137 29 C 6.276376 9.402498 12.201077 6.018546 7.966172 30 C 6.750103 10.289770 13.386495 7.195564 8.890196 31 C 8.173334 11.677443 14.638268 8.422968 10.142711 32 H 2.790246 2.397224 6.054443 3.295107 4.035030 33 H 3.243311 3.870589 7.397826 2.522841 2.072603 34 H 3.182725 2.295024 6.430906 3.338766 2.055168 35 H 4.383059 4.983769 6.920722 2.503436 5.177226 36 H 4.821985 3.978222 5.432549 3.082290 5.112508 37 H 3.909383 4.680371 7.044866 3.826661 5.900493 38 H 5.133777 4.527409 6.309831 0.971590 2.521699 39 H 6.389513 4.478477 4.487106 2.327578 3.897561 40 H 6.933891 2.574146 2.602534 5.817145 4.981776 41 H 8.296692 5.180789 2.588292 4.749392 5.414547 42 H 5.646887 2.978786 5.845193 4.862387 2.124133 43 H 2.443595 6.793184 11.058124 6.062240 6.581113 44 H 7.928739 5.984976 6.573569 4.656925 3.121042 45 H 4.426278 8.665312 12.604260 6.936567 7.929321 46 H 4.887391 7.431177 10.068726 3.950003 6.183622 47 H 6.765478 10.820591 14.446830 8.406792 9.665296 48 H 7.096328 9.881671 12.314792 6.193464 8.313599 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018110 2.251947 0.000000 9 N 7.587456 10.892924 12.978352 0.000000 10 C 3.201728 2.956232 4.401334 10.330063 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566768 2.419629 3.593833 10.407284 1.543437 13 C 4.633332 3.283985 4.146961 11.748515 1.526392 14 C 2.979855 5.376045 6.881347 10.007325 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501964 4.074036 4.241499 12.865165 2.558288 17 C 5.432588 3.606503 4.522704 12.103252 2.540017 18 C 1.375469 6.055682 7.805586 6.845280 4.386282 19 C 6.824036 4.961756 4.702986 14.149109 3.846348 20 C 6.767491 4.573745 4.959386 13.448213 3.829148 21 C 6.072405 2.197269 1.320270 12.451617 3.520100 22 C 2.308807 6.449267 7.896599 7.754568 4.738723 23 C 7.343767 5.146056 5.023724 14.388290 4.310675 24 C 2.447194 6.821740 8.732754 5.378978 5.498709 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733092 7.961543 9.779848 4.820117 6.771605 27 C 2.817655 6.710192 8.804795 4.821593 5.576607 28 C 4.863264 8.853768 10.760757 3.501609 7.872563 29 C 4.198954 7.743221 9.879664 3.502704 6.867414 30 C 5.053796 8.759836 10.810655 2.586403 7.918533 31 C 6.446536 9.909978 11.986044 1.159346 9.237324 32 H 3.318469 4.919015 5.906095 10.903081 2.133281 33 H 3.002771 2.713713 4.197052 9.435404 2.149534 34 H 3.964439 3.294982 3.911354 11.009334 2.193959 35 H 2.723045 5.313470 7.082261 9.197568 2.807676 36 H 4.011504 5.450428 6.766847 10.951513 2.749291 37 H 3.221720 6.383482 7.831530 10.053582 3.485251 38 H 3.782006 2.024131 4.125286 9.690111 1.926923 39 H 5.189276 3.556986 4.898069 11.383618 2.705870 40 H 7.565890 5.763473 5.182584 15.000263 4.704876 41 H 7.498184 5.183089 5.600944 13.838232 4.699006 42 H 6.375146 3.221530 2.147717 13.011140 3.913947 43 H 3.347980 7.278398 8.620440 7.726030 5.746742 44 H 7.231669 2.096506 2.143625 12.286256 4.891619 45 H 4.093631 8.313292 9.966628 5.620303 7.049274 46 H 2.434546 6.011779 8.165451 5.639197 4.812406 47 H 5.827072 9.776218 11.615187 3.481899 8.842570 48 H 4.825738 7.930133 10.131736 3.483992 7.206193 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847735 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869757 18 C 3.659336 4.389914 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858850 5.813934 20 C 4.709461 4.805666 2.431492 4.633051 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161344 6.495273 24 C 4.917639 5.528294 6.988330 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146771 6.635932 8.274188 6.575662 4.716039 27 C 5.187958 5.823474 7.003818 5.292672 4.105376 28 C 7.332085 7.776337 9.373392 7.633558 5.959290 29 C 6.545843 7.093272 8.268676 6.555618 5.487095 30 C 7.507948 7.980755 9.375649 7.629147 6.285987 31 C 8.879506 9.308878 10.672529 8.926954 7.694594 32 H 1.090641 2.805694 2.628628 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715226 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155427 3.522561 1.086930 2.716072 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155585 5.039705 3.415712 5.652000 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511266 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009794 45 H 6.334678 6.778882 8.536795 6.902045 4.844269 46 H 4.531229 5.256109 6.165927 4.509298 3.695566 47 H 8.270658 8.661522 10.351789 8.615393 6.853901 48 H 7.004954 7.550384 8.521503 6.865138 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185166 6.825070 4.135129 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711511 1.466544 9.225505 9.080089 25 C 4.523833 4.143239 7.337639 5.119456 4.774759 26 C 9.087279 9.062019 2.503306 10.448241 10.429218 27 C 8.078002 7.488762 2.473293 9.367064 8.854551 28 C 10.277135 10.048693 3.768772 11.628330 11.426186 29 C 9.392916 8.650068 3.749522 10.663383 10.002935 30 C 10.419178 9.869269 4.258906 11.731117 11.237917 31 C 11.761255 11.082823 5.685943 13.057190 12.439417 32 H 2.761576 3.824062 4.306196 3.977799 4.789454 33 H 4.117273 4.454050 3.617683 5.440106 5.704797 34 H 2.947994 4.202084 4.637308 4.235026 5.204267 35 H 4.566878 3.786223 4.039135 5.583885 4.947051 36 H 3.394647 2.931277 5.316828 4.169757 3.784816 37 H 4.568006 4.564956 4.303039 5.521085 5.514576 38 H 3.952274 2.851348 4.887863 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694975 7.053582 4.010641 5.209789 43 H 7.539526 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657550 8.076718 5.859169 5.171166 45 H 9.207915 9.452217 2.733507 10.575133 10.796882 46 H 7.318954 6.535632 2.657482 8.560224 7.886849 47 H 11.204512 11.073746 4.641905 12.566113 12.451272 48 H 9.732060 8.733697 4.614226 10.944516 10.048970 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878603 2.532867 9.734279 0.000000 25 C 2.085930 7.652773 5.207254 8.105132 0.000000 26 C 8.906066 3.021464 11.032092 1.398743 9.206084 27 C 8.104431 3.763969 9.682237 1.398495 7.991969 28 C 9.983159 4.400941 12.126408 2.417226 10.079493 29 C 9.272669 4.943521 10.907296 2.417659 8.979665 30 C 10.153753 5.204282 12.074618 2.792577 9.980286 31 C 11.406235 6.607971 13.338709 4.219633 11.089661 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240418 3.776884 6.089427 4.642041 3.879259 34 H 2.643290 4.396711 5.189315 5.919758 4.126104 35 H 6.313299 4.840965 5.711883 4.818367 6.491333 36 H 5.974599 5.788529 4.304076 6.340347 6.423942 37 H 6.864766 4.694056 5.912766 5.331803 7.509857 38 H 3.744708 5.587410 5.047727 5.585478 3.223573 39 H 4.672184 7.181953 3.363874 7.314773 4.223444 40 H 4.584985 8.497379 2.156068 9.953550 5.815335 41 H 5.640011 9.352902 2.136455 9.738878 5.285541 42 H 1.077141 6.814437 4.892908 8.220903 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501058 5.733562 8.715848 1.076988 45 H 9.008614 2.724173 11.278825 2.156087 9.527873 46 H 7.515311 4.023434 8.777889 2.138731 7.299315 47 H 10.822133 5.060441 13.114498 3.397066 10.976566 48 H 9.635726 5.881502 11.055441 3.397677 9.127304 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365824 33 H 5.695718 4.976540 6.799545 6.207661 7.024813 34 H 6.917456 6.425291 8.151056 7.736751 8.517286 35 H 6.166096 4.570950 7.090857 5.751007 6.917342 36 H 7.647260 6.265152 8.686713 7.492913 8.623349 37 H 6.512480 5.468140 7.586730 6.707457 7.675690 38 H 6.887043 5.273236 7.747555 6.349520 7.517225 39 H 8.693804 6.914029 9.572512 7.983120 9.260662 40 H 11.119434 10.200999 12.348090 11.524682 12.538548 41 H 11.113135 9.380829 12.035433 10.449432 11.737697 42 H 9.182986 8.602551 10.339687 9.826410 10.637093 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819668 8.462225 10.591221 9.341150 10.375217 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341770 3.322685 0.000000 34 H 9.886230 2.565251 1.773227 0.000000 35 H 8.152825 3.051509 4.234173 4.681992 0.000000 36 H 9.892005 2.505140 4.715655 4.516770 1.771068 37 H 8.973422 2.479925 4.891432 4.823014 1.768440 38 H 8.688023 4.021711 2.538032 3.479887 3.448045 39 H 10.405977 4.269857 4.487347 4.652018 3.446336 40 H 13.891133 4.515128 6.118418 4.702039 6.468380 41 H 12.874691 5.757677 6.553065 6.206232 5.492564 42 H 11.935988 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593347 5.157135 5.899022 44 H 11.396567 6.843618 4.766001 5.174035 7.100789 45 H 4.570971 6.836611 5.865832 6.895573 6.650215 46 H 4.586521 5.539874 4.524930 5.958745 3.686507 47 H 2.666466 8.938912 7.668185 8.969831 8.116804 48 H 2.667199 8.010818 6.718827 8.293325 5.949825 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046410 4.599164 2.390650 0.000000 40 H 4.994808 6.192359 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556371 5.338334 4.225046 43 H 6.830801 5.667525 6.562436 8.233633 9.334849 44 H 7.100682 8.264438 3.741264 4.581376 6.583571 45 H 7.981690 6.759198 7.385345 9.195618 11.159098 46 H 5.409132 4.818981 4.404743 5.906544 9.444281 47 H 9.681141 8.514754 8.760344 10.623429 13.249251 48 H 7.714017 7.088284 6.465751 7.962765 11.861778 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460991 0.000000 44 H 5.482549 4.154861 9.288148 0.000000 45 H 11.553775 9.165569 2.252277 10.218967 0.000000 46 H 8.366606 8.073639 4.772868 7.742114 4.281011 47 H 13.082169 11.133671 4.696168 11.496057 2.449882 48 H 10.389599 10.275682 6.323408 9.379218 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941847892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543607411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3322 1623. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3103 2866. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000541 -0.000003472 -0.000002287 2 9 0.000000348 -0.000003677 -0.000000891 3 9 0.000000065 -0.000000316 -0.000000989 4 8 -0.000000221 0.000001672 0.000000494 5 7 -0.000000641 -0.000002025 0.000003041 6 7 0.000000395 0.000000126 -0.000001237 7 7 -0.000001075 -0.000000120 0.000004112 8 7 -0.000001032 -0.000002164 0.000004969 9 7 -0.000000552 0.000005481 0.000000919 10 6 -0.000000224 -0.000000683 0.000000235 11 6 0.000000564 -0.000000622 -0.000002036 12 6 -0.000000182 -0.000002086 0.000001356 13 6 0.000000210 -0.000000278 -0.000000577 14 6 0.000000774 0.000001104 -0.000003168 15 6 0.000000528 -0.000001030 -0.000001748 16 6 0.000000397 -0.000001893 -0.000000786 17 6 0.000000033 0.000001346 0.000000099 18 6 0.000000375 -0.000000525 -0.000001318 19 6 -0.000000081 -0.000002067 -0.000001191 20 6 -0.000000048 0.000001354 -0.000000199 21 6 -0.000000649 -0.000003299 0.000003505 22 6 0.000000489 -0.000002519 -0.000001625 23 6 0.000000570 -0.000000249 -0.000000508 24 6 0.000000091 0.000000647 -0.000000929 25 6 -0.000001486 -0.000000749 0.000005305 26 6 0.000000236 0.000000027 -0.000000989 27 6 -0.000000077 0.000002589 -0.000000163 28 6 -0.000000051 0.000001225 -0.000000494 29 6 -0.000000023 0.000003842 0.000000183 30 6 -0.000000174 0.000003181 0.000000119 31 6 0.000000071 0.000004348 0.000000425 32 1 0.000000740 -0.000001989 -0.000002550 33 1 -0.000000350 -0.000001715 0.000001637 34 1 -0.000000109 -0.000003367 0.000000805 35 1 0.000000582 0.000002332 -0.000002739 36 1 0.000000763 0.000001318 -0.000003477 37 1 0.000001148 0.000000743 -0.000004699 38 1 -0.000000459 0.000001509 0.000001906 39 1 -0.000000167 0.000002609 0.000000322 40 1 0.000000495 -0.000003333 -0.000001312 41 1 -0.000000090 0.000002694 0.000000017 42 1 -0.000000737 -0.000004568 0.000003185 43 1 0.000000506 -0.000003432 -0.000001624 44 1 -0.000001611 0.000000342 0.000006439 45 1 0.000000332 -0.000001492 -0.000001145 46 1 -0.000000037 0.000003126 -0.000000370 47 1 0.000000088 0.000000702 -0.000000434 48 1 -0.000000263 0.000005351 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006439 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000067 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= 1.64D-11 DEPred=-2.02D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.96889344D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003850 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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-0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000038 0.000004 NO Predicted change in Energy=-1.534894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575622 2.602850 2 9 0 -3.555522 -0.939176 1.736272 3 9 0 -6.925961 -0.954079 -1.501467 4 8 0 -0.782201 0.310113 -1.217517 5 7 0 -2.177645 1.986195 0.806215 6 7 0 1.561669 -1.046296 0.238717 7 7 0 -1.968553 2.726216 -0.303413 8 7 0 -3.789703 3.459432 0.799797 9 7 0 8.652786 0.785447 -1.743769 10 6 0 -1.501963 -0.187032 -0.117410 11 6 0 -0.865048 -1.549585 0.272179 12 6 0 -1.371985 0.812378 1.051556 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773334 -2.476935 -0.936281 15 6 0 0.490028 -1.368835 0.889348 16 6 0 -3.929121 -0.765136 0.447862 17 6 0 -3.408109 -0.224628 -1.795766 18 6 0 2.653992 -0.937614 1.067530 19 6 0 -5.261124 -0.958796 0.142363 20 6 0 -4.735914 -0.409059 -2.155702 21 6 0 -3.272546 2.426776 1.439551 22 6 0 2.394061 -1.187744 2.387601 23 6 0 -5.639510 -0.773201 -1.175251 24 6 0 3.949903 -0.572972 0.485806 25 6 0 -2.960277 3.596857 -0.258831 26 6 0 5.119911 -0.548020 1.251927 27 6 0 4.023250 -0.240612 -0.870639 28 6 0 6.329636 -0.198309 0.684497 29 6 0 5.228513 0.109816 -1.449144 30 6 0 6.390532 0.133396 -0.673014 31 6 0 7.638621 0.493326 -1.263959 32 1 0 -1.521605 -1.989188 1.023964 33 1 0 -0.327876 1.109784 1.131701 34 1 0 -1.694860 0.379530 1.993338 35 1 0 -0.095327 -2.053774 -1.672935 36 1 0 -1.753115 -2.610068 -1.391945 37 1 0 -0.396289 -3.451843 -0.632645 38 1 0 -1.016342 1.248793 -1.307207 39 1 0 -2.679268 0.054681 -2.541716 40 1 0 -5.972496 -1.239913 0.903194 41 1 0 -5.070491 -0.274809 -3.173315 42 1 0 -3.641607 1.975412 2.345255 43 1 0 3.068412 -1.165648 3.226099 44 1 0 -3.080682 4.355171 -1.014057 45 1 0 5.090468 -0.809743 2.300127 46 1 0 3.118756 -0.260726 -1.459924 47 1 0 7.229067 -0.182826 1.282633 48 1 0 5.277238 0.366253 -2.497521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943248 3.364722 6.042939 2.975232 0.000000 6 N 2.557740 5.332897 8.664676 3.074766 4.847735 7 N 5.856315 4.484851 6.289340 2.842635 1.350046 8 N 7.009588 4.503285 5.883112 4.799254 2.183849 9 N 9.330413 12.811237 15.677436 9.461599 11.191178 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953790 4.153049 6.363438 2.801216 4.992787 15 C 1.744154 4.155521 7.802878 2.979314 4.287146 16 C 5.207236 1.352726 3.580032 3.719241 3.281144 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311112 5.653465 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786606 3.390834 5.781626 4.212137 1.339416 22 C 1.711089 5.990288 10.101597 5.032802 5.785773 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617688 11.062500 5.106266 6.648222 25 C 6.974720 4.991027 6.162938 4.057805 2.083522 26 C 4.695921 8.697742 12.363215 6.455189 7.737909 27 C 4.961596 8.044983 10.990550 4.849327 6.798648 28 C 6.066682 9.968523 13.455871 7.379321 8.784117 29 C 6.276374 9.402474 12.201059 6.018508 7.966092 30 C 6.750103 10.289755 13.386482 7.195541 8.890143 31 C 8.173335 11.677426 14.638252 8.422943 10.142651 32 H 2.790241 2.397233 6.054446 3.295109 4.035031 33 H 3.243331 3.870587 7.397826 2.522838 2.072604 34 H 3.182742 2.295023 6.430909 3.338766 2.055169 35 H 4.383059 4.983771 6.920714 2.503430 5.177218 36 H 4.821975 3.978228 5.432552 3.082298 5.112512 37 H 3.909365 4.680386 7.044877 3.826659 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521693 39 H 6.389516 4.478477 4.487105 2.327576 3.897565 40 H 6.933896 2.574146 2.602535 5.817143 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646909 2.978774 5.845183 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062245 6.581115 44 H 7.928757 5.984973 6.573574 4.656921 3.121043 45 H 4.426281 8.665323 12.604265 6.936579 7.929345 46 H 4.887387 7.431147 10.068703 3.949947 6.183519 47 H 6.765480 10.820592 14.446828 8.406792 9.665292 48 H 7.096325 9.881640 12.314766 6.193413 8.313494 6 7 8 9 10 6 N 0.000000 7 N 5.195019 0.000000 8 N 7.018089 2.251947 0.000000 9 N 7.587455 10.892844 12.978269 0.000000 10 C 3.201719 2.956234 4.401332 10.330038 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566749 2.419630 3.593833 10.407237 1.543436 13 C 4.633326 3.283989 4.146959 11.748492 1.526391 14 C 2.979864 5.376045 6.881345 10.007343 2.538722 15 C 1.294515 4.923083 6.452618 8.843351 2.525519 16 C 5.501960 4.074038 4.241494 12.865145 2.558287 17 C 5.432582 3.606511 4.522704 12.103229 2.540016 18 C 1.375468 6.055664 7.805569 6.845280 4.386277 19 C 6.824034 4.961759 4.702982 14.149090 3.846347 20 C 6.767486 4.573753 4.959386 13.448191 3.829148 21 C 6.072386 2.197268 1.320271 12.451548 3.520097 22 C 2.308807 6.449267 7.896601 7.754569 4.738724 23 C 7.343763 5.146061 5.023721 14.388270 4.310674 24 C 2.447192 6.821703 8.732719 5.378979 5.498697 25 C 6.500340 1.320424 1.351861 12.040445 4.057646 26 C 3.733089 7.961534 9.779842 4.820118 6.771603 27 C 2.817654 6.710106 8.804710 4.821593 5.576576 28 C 4.863262 8.853743 10.760734 3.501611 7.872556 29 C 4.198953 7.743126 9.879568 3.502703 6.867382 30 C 5.053795 8.759773 10.810591 2.586403 7.918513 31 C 6.446535 9.909906 11.985970 1.159346 9.237302 32 H 3.318470 4.919017 5.906097 10.903081 2.133281 33 H 3.002746 2.713711 4.197053 9.435349 2.149533 34 H 3.964424 3.294983 3.911356 11.009293 2.193960 35 H 2.723061 5.313461 7.082249 9.197591 2.807670 36 H 4.011513 5.450436 6.766850 10.951534 2.749295 37 H 3.221728 6.383481 7.831530 10.053606 3.485251 38 H 3.781991 2.024126 4.125278 9.690063 1.926925 39 H 5.189268 3.556996 4.898071 11.383593 2.705870 40 H 7.565888 5.763474 5.182578 15.000246 4.704875 41 H 7.498180 5.183098 5.600945 13.838211 4.699006 42 H 6.375131 3.221530 2.147717 13.011081 3.913943 43 H 3.347980 7.278398 8.620443 7.726033 5.746744 44 H 7.231646 2.096506 2.143625 12.286158 4.891619 45 H 4.093628 8.313315 9.966658 5.620306 7.049283 46 H 2.434547 6.011660 8.165336 5.639197 4.812361 47 H 5.827069 9.776210 11.615182 3.481901 8.842569 48 H 4.825738 7.930008 10.131609 3.483990 7.206152 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847740 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389899 5.858007 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858855 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431077 5.994750 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528269 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635927 8.274186 6.575660 4.716038 27 C 5.187957 5.823416 7.003793 5.292699 4.105375 28 C 7.332083 7.776322 9.373385 7.633561 5.959289 29 C 6.545842 7.093212 8.268649 6.555645 5.487093 30 C 7.507946 7.980715 9.375631 7.629162 6.285986 31 C 8.879505 9.308835 10.672509 8.926971 7.694593 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155422 3.522553 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088727 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712555 3.898038 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652006 6.463824 41 H 5.584106 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754556 6.230478 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334675 6.778901 8.536802 6.902032 4.844268 46 H 4.531228 5.256028 6.165891 4.509340 3.695564 47 H 8.270656 8.661519 10.351787 8.615390 6.853900 48 H 7.004953 7.550307 8.521468 6.865174 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185164 6.825055 4.135122 4.807208 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711501 1.466544 9.225499 9.080080 25 C 4.523832 4.143243 7.337621 5.119455 4.774763 26 C 9.087279 9.062016 2.503305 10.448241 10.429215 27 C 8.077981 7.488738 2.473292 9.367046 8.854531 28 C 10.277129 10.048685 3.768772 11.628326 11.426179 29 C 9.392892 8.650042 3.749521 10.663362 10.002913 30 C 10.419163 9.869251 4.258906 11.731104 11.237901 31 C 11.761238 11.082803 5.685943 13.057175 12.439398 32 H 2.761581 3.824061 4.306196 3.977804 4.789454 33 H 4.117272 4.454049 3.617664 5.440106 5.704797 34 H 2.947996 4.202088 4.637295 4.235028 5.204269 35 H 4.566875 3.786210 4.039148 5.583882 4.947040 36 H 3.394653 2.931280 5.316834 4.169763 3.784819 37 H 4.568018 4.564957 4.303041 5.521099 5.514580 38 H 3.952273 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694970 7.053571 4.010629 5.209781 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392087 4.657557 8.076699 5.859171 5.171174 45 H 9.207923 9.452222 2.733507 10.575141 10.796886 46 H 7.318924 6.535599 2.657480 8.560199 7.886821 47 H 11.204512 11.073743 4.641905 12.566113 12.451269 48 H 9.732029 8.733662 4.614225 10.944488 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878572 2.532867 9.734272 0.000000 25 C 2.085930 7.652774 5.207256 8.105094 0.000000 26 C 8.906062 3.021466 11.032091 1.398743 9.206076 27 C 8.104356 3.763967 9.682219 1.398494 7.991879 28 C 9.983140 4.400943 12.126402 2.417226 10.079467 29 C 9.272587 4.943520 10.907275 2.417658 8.979564 30 C 10.153699 5.204283 12.074604 2.792577 9.980218 31 C 11.406172 6.607973 13.338693 4.219634 11.089582 32 H 4.768568 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776885 6.089426 4.642008 3.879259 34 H 2.643291 4.396711 5.189317 5.919735 4.126105 35 H 6.313289 4.840972 5.711875 4.818384 6.491321 36 H 5.974600 5.788527 4.304080 6.340358 6.423948 37 H 6.864766 4.694048 5.912775 5.331812 7.509857 38 H 3.744700 5.587412 5.047728 5.585456 3.223566 39 H 4.672184 7.181953 3.363874 7.314762 4.223451 40 H 4.584977 8.497379 2.156069 9.953543 5.815333 41 H 5.640009 9.352902 2.136454 9.738870 5.285547 42 H 1.077141 6.814443 4.892897 8.220878 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501059 5.733566 8.715808 1.076988 45 H 9.008643 2.724178 11.278830 2.156086 9.527900 46 H 7.515209 4.023430 8.777863 2.138730 7.299192 47 H 10.822131 5.060445 13.114496 3.397066 10.976559 48 H 9.635617 5.881500 11.055413 3.397676 9.127168 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695713 4.976468 6.799527 6.207588 7.024766 34 H 6.917452 6.425241 8.151043 7.736699 8.517252 35 H 6.166102 4.570985 7.090867 5.751041 6.917364 36 H 7.647260 6.265180 8.686718 7.492942 8.623366 37 H 6.512470 5.468178 7.586727 6.707495 7.675709 38 H 6.887038 5.273178 7.747540 6.349458 7.517186 39 H 8.693800 6.914003 9.572503 7.983091 9.260643 40 H 11.119434 10.200981 12.348086 11.524663 12.538535 41 H 11.113132 9.380811 12.035426 10.449411 11.737683 42 H 9.182987 8.602486 10.339674 9.826338 10.637047 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819658 8.462130 10.591192 9.341041 10.375143 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341719 3.322684 0.000000 34 H 9.886193 2.565254 1.773228 0.000000 35 H 8.152848 3.051509 4.234166 4.681990 0.000000 36 H 9.892025 2.505136 4.715655 4.516773 1.771068 37 H 8.973445 2.479929 4.891426 4.823017 1.768440 38 H 8.687979 4.021713 2.538027 3.479886 3.448039 39 H 10.405955 4.269855 4.487347 4.652022 3.446319 40 H 13.891118 4.515133 6.118417 4.702040 6.468379 41 H 12.874673 5.757677 6.553065 6.206235 5.492551 42 H 11.935935 4.685965 3.633571 2.541752 6.704945 43 H 6.618128 5.157119 4.593350 5.157134 5.899029 44 H 11.396480 6.843621 4.766000 5.174036 7.100778 45 H 4.570972 6.836607 5.865854 6.895590 6.650211 46 H 4.586522 5.539876 4.524830 5.958678 3.686560 47 H 2.666467 8.938910 7.668181 8.969828 8.116808 48 H 2.667199 8.010820 6.718735 8.293260 5.949868 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046411 4.599159 2.390657 0.000000 40 H 4.994814 6.192376 5.970175 4.938495 0.000000 41 H 4.430767 6.196509 4.715915 2.495081 4.285202 42 H 6.209645 6.989640 4.556365 5.338332 4.225032 43 H 6.830799 5.667517 6.562438 8.233633 9.334850 44 H 7.100690 8.264437 3.741259 4.581386 6.583571 45 H 7.981679 6.759167 7.385360 9.195622 11.159105 46 H 5.409173 4.819042 4.404657 5.906508 9.444257 47 H 9.681140 8.514741 8.760340 10.623424 13.249251 48 H 7.714056 7.088338 6.465669 7.962727 11.861752 41 42 43 44 45 41 H 0.000000 42 H 6.128606 0.000000 43 H 10.391720 7.460998 0.000000 44 H 5.482559 4.154860 9.288149 0.000000 45 H 11.553779 9.165601 2.252288 10.218994 0.000000 46 H 8.366581 8.073549 4.772863 7.741985 4.281010 47 H 13.082166 11.133674 4.696173 11.496048 2.449883 48 H 10.389570 10.275586 6.323405 9.379071 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896741 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954230796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555990203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000678 -0.000003327 -0.000001964 2 9 0.000000380 -0.000003649 -0.000001166 3 9 0.000000341 -0.000000280 -0.000000843 4 8 -0.000000193 0.000001251 0.000000698 5 7 -0.000000853 -0.000001734 0.000003065 6 7 0.000000255 0.000000222 -0.000001529 7 7 -0.000000869 -0.000000381 0.000003963 8 7 -0.000001375 -0.000002737 0.000005374 9 7 -0.000000251 0.000005388 0.000000850 10 6 0.000000237 -0.000000115 -0.000000285 11 6 0.000000478 -0.000000743 -0.000001979 12 6 -0.000000346 -0.000001870 0.000001333 13 6 -0.000000035 -0.000000412 -0.000000051 14 6 0.000000790 0.000001002 -0.000003398 15 6 0.000000444 -0.000001100 -0.000001823 16 6 0.000000179 -0.000002069 -0.000000726 17 6 -0.000000067 0.000001335 -0.000000112 18 6 0.000000290 -0.000000591 -0.000001283 19 6 0.000000610 -0.000001995 -0.000000800 20 6 0.000000081 0.000001414 -0.000000278 21 6 -0.000000891 -0.000003026 0.000003837 22 6 0.000000445 -0.000002559 -0.000001569 23 6 -0.000000134 -0.000000349 -0.000000848 24 6 0.000000280 0.000000721 -0.000000765 25 6 -0.000001090 -0.000000586 0.000005314 26 6 0.000000203 0.000000008 -0.000000713 27 6 0.000000104 0.000002628 -0.000000545 28 6 0.000000153 0.000001249 -0.000000371 29 6 -0.000000178 0.000003830 0.000000009 30 6 -0.000000070 0.000003135 -0.000000010 31 6 -0.000000563 0.000004456 0.000000605 32 1 0.000000662 -0.000001946 -0.000002607 33 1 -0.000000398 -0.000001692 0.000001767 34 1 -0.000000063 -0.000003386 0.000000696 35 1 0.000000613 0.000002291 -0.000002722 36 1 0.000000843 0.000001361 -0.000003423 37 1 0.000001118 0.000000753 -0.000004670 38 1 -0.000000567 0.000001452 0.000001962 39 1 -0.000000161 0.000002657 0.000000342 40 1 0.000000383 -0.000003342 -0.000001368 41 1 -0.000000064 0.000002697 -0.000000067 42 1 -0.000000508 -0.000004516 0.000002930 43 1 0.000000517 -0.000003497 -0.000001607 44 1 -0.000001573 0.000000384 0.000006314 45 1 0.000000349 -0.000001443 -0.000001252 46 1 0.000000014 0.000003114 -0.000000346 47 1 0.000000074 0.000000703 -0.000000403 48 1 -0.000000273 0.000005291 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001939 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 0.000000065 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= -2.41D-11 DEPred=-1.53D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.51209332D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005025 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 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D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.384779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575579 2.602846 2 9 0 -3.555521 -0.939210 1.736260 3 9 0 -6.925954 -0.954101 -1.501485 4 8 0 -0.782206 0.310148 -1.217507 5 7 0 -2.177677 1.986196 0.806242 6 7 0 1.561677 -1.046283 0.238708 7 7 0 -1.968594 2.726230 -0.303379 8 7 0 -3.789749 3.459416 0.799843 9 7 0 8.652823 0.785356 -1.743777 10 6 0 -1.501967 -0.187013 -0.117408 11 6 0 -0.865042 -1.549566 0.272168 12 6 0 -1.372003 0.812385 1.051570 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773318 -2.476903 -0.936302 15 6 0 0.490032 -1.368812 0.889340 16 6 0 -3.929120 -0.765154 0.447852 17 6 0 -3.408111 -0.224604 -1.795767 18 6 0 2.653998 -0.937595 1.067523 19 6 0 -5.261119 -0.958825 0.142347 20 6 0 -4.735913 -0.409045 -2.155709 21 6 0 -3.272580 2.426760 1.439586 22 6 0 2.394062 -1.187710 2.387596 23 6 0 -5.639506 -0.773213 -1.175265 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960326 3.596861 -0.258785 26 6 0 5.119908 -0.547955 1.251939 27 6 0 4.023281 -0.240694 -0.870666 28 6 0 6.329640 -0.198267 0.684509 29 6 0 5.228550 0.109712 -1.449171 30 6 0 6.390555 0.133352 -0.673023 31 6 0 7.638651 0.493259 -1.263968 32 1 0 -1.521596 -1.989181 1.023947 33 1 0 -0.327898 1.109802 1.131724 34 1 0 -1.694877 0.379521 1.993346 35 1 0 -0.095305 -2.053734 -1.672946 36 1 0 -1.753096 -2.610031 -1.391975 37 1 0 -0.396275 -3.451814 -0.632672 38 1 0 -1.016358 1.248826 -1.307190 39 1 0 -2.679272 0.054725 -2.541712 40 1 0 -5.972490 -1.239962 0.903172 41 1 0 -5.070490 -0.274782 -3.173320 42 1 0 -3.641632 1.975383 2.345286 43 1 0 3.068412 -1.165613 3.226095 44 1 0 -3.080739 4.355181 -1.014003 45 1 0 5.090450 -0.809609 2.300156 46 1 0 3.118798 -0.260854 -1.459965 47 1 0 7.229059 -0.182735 1.282659 48 1 0 5.277291 0.366082 -2.497564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524672 4.239918 6.278903 0.000000 5 N 4.943224 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332901 8.664678 3.074777 4.847761 7 N 5.856292 4.484853 6.289334 2.842639 1.350046 8 N 7.009563 4.503294 5.883114 4.799261 2.183849 9 N 9.330413 12.811262 15.677459 9.461636 11.191262 10 C 3.789580 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546211 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653486 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588563 21 C 5.786580 3.390844 5.781632 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032795 5.785772 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617699 11.062508 5.106282 6.648262 25 C 6.974696 4.991032 6.162935 4.057811 2.083522 26 C 4.695919 8.697742 12.363216 6.455188 7.737914 27 C 4.961599 8.045012 10.990571 4.849374 6.798745 28 C 6.066681 9.968529 13.455877 7.379329 8.784141 29 C 6.276377 9.402505 12.201082 6.018557 7.966196 30 C 6.750103 10.289774 13.386498 7.195570 8.890211 31 C 8.173334 11.677448 14.638271 8.422975 10.142727 32 H 2.790246 2.397223 6.054443 3.295107 4.035030 33 H 3.243305 3.870589 7.397826 2.522842 2.072603 34 H 3.182721 2.295024 6.430906 3.338766 2.055168 35 H 4.383061 4.983767 6.920720 2.503437 5.177227 36 H 4.821987 3.978219 5.432547 3.082290 5.112507 37 H 3.909387 4.680368 7.044864 3.826661 5.900493 38 H 5.133772 4.527410 6.309831 0.971590 2.521700 39 H 6.389512 4.478477 4.487106 2.327578 3.897560 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180789 2.588292 4.749392 5.414546 42 H 5.646882 2.978789 5.845194 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062238 6.581112 44 H 7.928734 5.984977 6.573568 4.656926 3.121042 45 H 4.426277 8.665309 12.604258 6.936562 7.929311 46 H 4.887393 7.431187 10.068732 3.950020 6.183654 47 H 6.765477 10.820590 14.446829 8.406791 9.665294 48 H 7.096328 9.881681 12.314799 6.193479 8.313630 6 7 8 9 10 6 N 0.000000 7 N 5.195047 0.000000 8 N 7.018116 2.251947 0.000000 9 N 7.587457 10.892944 12.978374 0.000000 10 C 3.201730 2.956232 4.401334 10.330070 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566773 2.419629 3.593833 10.407297 1.543437 13 C 4.633334 3.283984 4.146961 11.748521 1.526392 14 C 2.979853 5.376045 6.881347 10.007321 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501965 4.074036 4.241500 12.865170 2.558288 17 C 5.432590 3.606501 4.522703 12.103258 2.540017 18 C 1.375469 6.055686 7.805590 6.845280 4.386284 19 C 6.824037 4.961756 4.702987 14.149114 3.846347 20 C 6.767492 4.573744 4.959386 13.448217 3.829148 21 C 6.072411 2.197269 1.320270 12.451636 3.520101 22 C 2.308807 6.449266 7.896598 7.754568 4.738722 23 C 7.343768 5.146055 5.023724 14.388295 4.310675 24 C 2.447194 6.821749 8.732763 5.378978 5.498712 25 C 6.500368 1.320424 1.351861 12.040556 4.057647 26 C 3.733093 7.961542 9.779847 4.820116 6.771604 27 C 2.817655 6.710217 8.804820 4.821593 5.576616 28 C 4.863265 8.853772 10.760761 3.501609 7.872564 29 C 4.198955 7.743247 9.879691 3.502704 6.867423 30 C 5.053797 8.759853 10.810672 2.586403 7.918539 31 C 6.446537 9.909997 11.986064 1.159346 9.237330 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002778 2.713713 4.197051 9.435419 2.149535 34 H 3.964444 3.294982 3.911354 11.009346 2.193959 35 H 2.723043 5.313471 7.082261 9.197565 2.807676 36 H 4.011502 5.450427 6.766846 10.951510 2.749291 37 H 3.221717 6.383482 7.831530 10.053574 3.485251 38 H 3.782009 2.024132 4.125287 9.690123 1.926923 39 H 5.189277 3.556984 4.898068 11.383624 2.705870 40 H 7.565890 5.763473 5.182585 15.000268 4.704876 41 H 7.498185 5.183088 5.600943 13.838237 4.699006 42 H 6.375152 3.221530 2.147717 13.011158 3.913947 43 H 3.347980 7.278396 8.620439 7.726030 5.746741 44 H 7.231675 2.096506 2.143625 12.286281 4.891619 45 H 4.093632 8.313281 9.966616 5.620303 7.049270 46 H 2.434546 6.011815 8.165486 5.639197 4.812420 47 H 5.827073 9.776216 11.615184 3.481898 8.842569 48 H 4.825739 7.930170 10.131773 3.483992 7.206206 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468624 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528301 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635932 8.274188 6.575664 4.716040 27 C 5.187959 5.823492 7.003826 5.292665 4.105377 28 C 7.332086 7.776340 9.373393 7.633559 5.959291 29 C 6.545844 7.093290 8.268684 6.555611 5.487095 30 C 7.507948 7.980766 9.375653 7.629143 6.285988 31 C 8.879506 9.308891 10.672535 8.926950 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621314 34 H 2.715226 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522560 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511267 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778874 8.536792 6.902051 4.844270 46 H 4.531229 5.256134 6.165937 4.509286 3.695567 47 H 8.270659 8.661521 10.351788 8.615396 6.853901 48 H 7.004954 7.550408 8.521514 6.865128 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742103 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185166 6.825075 4.135130 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711513 1.466544 9.225507 9.080090 25 C 4.523834 4.143238 7.337644 5.119456 4.774757 26 C 9.087279 9.062018 2.503306 10.448241 10.429218 27 C 8.078009 7.488769 2.473294 9.367070 8.854556 28 C 10.277136 10.048694 3.768772 11.628331 11.426186 29 C 9.392923 8.650075 3.749522 10.663389 10.002941 30 C 10.419183 9.869273 4.258906 11.731121 11.237921 31 C 11.761260 11.082828 5.685943 13.057195 12.439421 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617688 5.440106 5.704797 34 H 2.947994 4.202084 4.637312 4.235026 5.204266 35 H 4.566876 3.786222 4.039134 5.583883 4.947050 36 H 3.394645 2.931277 5.316827 4.169754 3.784816 37 H 4.568004 4.564956 4.303037 5.521083 5.514575 38 H 3.952274 2.851348 4.887864 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345661 4.694976 7.053586 4.010643 5.209789 43 H 7.539526 8.249239 2.209788 8.884445 9.510189 44 H 5.392088 4.657549 8.076722 5.859169 5.171165 45 H 9.207912 9.452214 2.733507 10.575131 10.796879 46 H 7.318964 6.535642 2.657482 8.560232 7.886857 47 H 11.204512 11.073746 4.641905 12.566113 12.451272 48 H 9.732070 8.733707 4.614226 10.944524 10.048978 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878611 2.532867 9.734281 0.000000 25 C 2.085930 7.652772 5.207253 8.105141 0.000000 26 C 8.906065 3.021463 11.032092 1.398743 9.206083 27 C 8.104453 3.763969 9.682242 1.398495 7.991995 28 C 9.983162 4.400940 12.126408 2.417226 10.079497 29 C 9.272693 4.943522 10.907302 2.417659 8.979694 30 C 10.153769 5.204282 12.074622 2.792577 9.980303 31 C 11.406252 6.607971 13.338713 4.219633 11.089682 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776883 6.089427 4.642050 3.879259 34 H 2.643290 4.396712 5.189314 5.919765 4.126103 35 H 6.313300 4.840966 5.711881 4.818365 6.491333 36 H 5.974599 5.788529 4.304074 6.340345 6.423942 37 H 6.864766 4.694057 5.912764 5.331799 7.509857 38 H 3.744709 5.587408 5.047727 5.585483 3.223574 39 H 4.672183 7.181952 3.363874 7.314775 4.223442 40 H 4.584987 8.497379 2.156068 9.953552 5.815336 41 H 5.640010 9.352901 2.136455 9.738879 5.285539 42 H 1.077141 6.814437 4.892909 8.220911 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436304 44 H 3.126614 8.501057 5.733561 8.715858 1.076988 45 H 9.008603 2.724172 11.278823 2.156087 9.527861 46 H 7.515343 4.023435 8.777896 2.138731 7.299352 47 H 10.822131 5.060441 13.114497 3.397066 10.976564 48 H 9.635759 5.881503 11.055449 3.397677 9.127343 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695718 4.976562 6.799549 6.207682 7.024826 34 H 6.917456 6.425307 8.151059 7.736767 8.517297 35 H 6.166098 4.570943 7.090858 5.751000 6.917339 36 H 7.647262 6.265146 8.686714 7.492907 8.623346 37 H 6.512483 5.468127 7.586730 6.707443 7.675684 38 H 6.887041 5.273252 7.747556 6.349537 7.517235 39 H 8.693803 6.914035 9.572512 7.983127 9.260666 40 H 11.119434 10.201004 12.348091 11.524688 12.538552 41 H 11.113134 9.380834 12.035433 10.449437 11.737700 42 H 9.182986 8.602572 10.339690 9.826432 10.637107 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819667 8.462252 10.591226 9.341181 10.375236 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341785 3.322684 0.000000 34 H 9.886242 2.565250 1.773227 0.000000 35 H 8.152822 3.051509 4.234175 4.681992 0.000000 36 H 9.892002 2.505139 4.715655 4.516769 1.771068 37 H 8.973415 2.479925 4.891433 4.823014 1.768440 38 H 8.688034 4.021711 2.538033 3.479888 3.448046 39 H 10.405982 4.269858 4.487346 4.652018 3.446337 40 H 13.891138 4.515127 6.118418 4.702039 6.468378 41 H 12.874695 5.757678 6.553065 6.206231 5.492563 42 H 11.936004 4.685964 3.633565 2.541750 6.704954 43 H 6.618126 5.157121 4.593346 5.157135 5.899022 44 H 11.396589 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836612 5.865822 6.895566 6.650221 46 H 4.586520 5.539873 4.524961 5.958767 3.686494 47 H 2.666466 8.938913 7.668184 8.969830 8.116807 48 H 2.667199 8.010817 6.718855 8.293346 5.949815 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046412 4.599165 2.390649 0.000000 40 H 4.994805 6.192357 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209646 6.989638 4.556372 5.338334 4.225048 43 H 6.830801 5.667527 6.562434 8.233631 9.334850 44 H 7.100682 8.264438 3.741265 4.581374 6.583571 45 H 7.981696 6.759208 7.385337 9.195615 11.159096 46 H 5.409122 4.818960 4.404769 5.906554 9.444289 47 H 9.681144 8.514758 8.760342 10.623428 13.249251 48 H 7.714008 7.088266 6.465775 7.962775 11.861786 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460990 0.000000 44 H 5.482547 4.154861 9.288146 0.000000 45 H 11.553773 9.165559 2.252274 10.218955 0.000000 46 H 8.366613 8.073667 4.772869 7.742152 4.281011 47 H 13.082168 11.133669 4.696166 11.496055 2.449882 48 H 10.389607 10.275711 6.323409 9.379261 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896754 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938994136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540753676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000535 -0.000003486 -0.000002312 2 9 0.000000339 -0.000003693 -0.000000834 3 9 0.000000059 -0.000000316 -0.000000988 4 8 -0.000000219 0.000001705 0.000000493 5 7 -0.000000508 -0.000002035 0.000002938 6 7 0.000000420 0.000000157 -0.000001218 7 7 -0.000001166 -0.000000098 0.000004191 8 7 -0.000001030 -0.000002023 0.000004909 9 7 -0.000000552 0.000005496 0.000000915 10 6 -0.000000270 -0.000000697 0.000000275 11 6 0.000000579 -0.000000610 -0.000002023 12 6 -0.000000178 -0.000002080 0.000001359 13 6 0.000000235 -0.000000260 -0.000000645 14 6 0.000000771 0.000001109 -0.000003158 15 6 0.000000520 -0.000001051 -0.000001736 16 6 0.000000388 -0.000001873 -0.000000820 17 6 0.000000030 0.000001341 0.000000118 18 6 0.000000412 -0.000000554 -0.000001305 19 6 -0.000000134 -0.000002072 -0.000001207 20 6 -0.000000055 0.000001346 -0.000000179 21 6 -0.000000660 -0.000003377 0.000003499 22 6 0.000000506 -0.000002486 -0.000001657 23 6 0.000000620 -0.000000243 -0.000000511 24 6 0.000000071 0.000000635 -0.000000915 25 6 -0.000001468 -0.000000806 0.000005266 26 6 0.000000219 0.000000024 -0.000001008 27 6 -0.000000119 0.000002578 -0.000000118 28 6 -0.000000071 0.000001205 -0.000000457 29 6 -0.000000049 0.000003847 0.000000164 30 6 -0.000000146 0.000003184 0.000000140 31 6 0.000000119 0.000004346 0.000000404 32 1 0.000000748 -0.000001994 -0.000002554 33 1 -0.000000346 -0.000001723 0.000001634 34 1 -0.000000101 -0.000003372 0.000000812 35 1 0.000000584 0.000002333 -0.000002745 36 1 0.000000764 0.000001316 -0.000003476 37 1 0.000001151 0.000000740 -0.000004700 38 1 -0.000000454 0.000001502 0.000001906 39 1 -0.000000173 0.000002605 0.000000323 40 1 0.000000495 -0.000003331 -0.000001308 41 1 -0.000000089 0.000002692 0.000000026 42 1 -0.000000770 -0.000004588 0.000003243 43 1 0.000000493 -0.000003425 -0.000001639 44 1 -0.000001616 0.000000334 0.000006463 45 1 0.000000331 -0.000001496 -0.000001153 46 1 -0.000000040 0.000003131 -0.000000371 47 1 0.000000089 0.000000700 -0.000000438 48 1 -0.000000262 0.000005363 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006463 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000082 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= 5.37D-11 DEPred=-2.38D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.96922452D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005356 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00001 -0.00001 3.13655 D5 -2.88133 0.00000 0.00000 0.00001 0.00001 -2.88132 D6 -0.80445 0.00000 0.00000 0.00001 0.00001 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00001 -0.00001 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12927 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 0.00000 0.00000 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97145 -0.00000 0.00000 -0.00001 -0.00001 -0.97146 D56 -3.06654 -0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13799 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11158 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00003 0.00003 1.84896 D64 -1.28495 0.00000 0.00000 0.00003 0.00003 -1.28493 D65 -2.27321 0.00000 0.00000 0.00003 0.00003 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-0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13776 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00000 0.00005 0.00005 -3.05217 D90 0.08927 0.00000 0.00000 0.00006 0.00006 0.08932 D91 0.09310 0.00000 0.00000 0.00006 0.00006 0.09316 D92 -3.04859 0.00000 0.00000 0.00006 0.00006 -3.04853 D93 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.833656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575626 2.602850 2 9 0 -3.555523 -0.939174 1.736273 3 9 0 -6.925961 -0.954076 -1.501467 4 8 0 -0.782200 0.310110 -1.217517 5 7 0 -2.177643 1.986195 0.806213 6 7 0 1.561668 -1.046297 0.238717 7 7 0 -1.968548 2.726215 -0.303415 8 7 0 -3.789699 3.459433 0.799793 9 7 0 8.652783 0.785455 -1.743769 10 6 0 -1.501963 -0.187034 -0.117409 11 6 0 -0.865049 -1.549587 0.272180 12 6 0 -1.371983 0.812377 1.051555 13 6 0 -2.968243 -0.396572 -0.486170 14 6 0 -0.773336 -2.476938 -0.936280 15 6 0 0.490027 -1.368838 0.889349 16 6 0 -3.929121 -0.765135 0.447863 17 6 0 -3.408108 -0.224629 -1.795766 18 6 0 2.653992 -0.937615 1.067530 19 6 0 -5.261124 -0.958794 0.142363 20 6 0 -4.735914 -0.409059 -2.155702 21 6 0 -3.272544 2.426776 1.439548 22 6 0 2.394061 -1.187747 2.387602 23 6 0 -5.639510 -0.773199 -1.175250 24 6 0 3.949902 -0.572972 0.485806 25 6 0 -2.960272 3.596856 -0.258835 26 6 0 5.119910 -0.548023 1.251926 27 6 0 4.023247 -0.240608 -0.870638 28 6 0 6.329635 -0.198310 0.684496 29 6 0 5.228510 0.109823 -1.449142 30 6 0 6.390530 0.133399 -0.673014 31 6 0 7.638618 0.493332 -1.263959 32 1 0 -1.521606 -1.989189 1.023966 33 1 0 -0.327874 1.109782 1.131700 34 1 0 -1.694859 0.379530 1.993339 35 1 0 -0.095331 -2.053776 -1.672935 36 1 0 -1.753118 -2.610073 -1.391942 37 1 0 -0.396290 -3.451846 -0.632643 38 1 0 -1.016340 1.248791 -1.307206 39 1 0 -2.679267 0.054678 -2.541716 40 1 0 -5.972497 -1.239909 0.903195 41 1 0 -5.070491 -0.274809 -3.173315 42 1 0 -3.641606 1.975413 2.345251 43 1 0 3.068412 -1.165650 3.226099 44 1 0 -3.080675 4.355171 -1.014060 45 1 0 5.090468 -0.809750 2.300125 46 1 0 3.118752 -0.260719 -1.459921 47 1 0 7.229067 -0.182829 1.282631 48 1 0 5.277234 0.366263 -2.497519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429470 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524686 4.239918 6.278900 0.000000 5 N 4.943249 3.364721 6.042939 2.975231 0.000000 6 N 2.557740 5.332897 8.664675 3.074765 4.847732 7 N 5.856316 4.484852 6.289341 2.842634 1.350046 8 N 7.009590 4.503285 5.883111 4.799252 2.183849 9 N 9.330413 12.811235 15.677434 9.461596 11.191171 10 C 3.789592 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123271 6.343115 2.384227 3.809180 12 C 3.546234 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953790 4.153049 6.363438 2.801216 4.992786 15 C 1.744154 4.155522 7.802878 2.979314 4.287146 16 C 5.207238 1.352726 3.580033 3.719241 3.281144 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311111 5.653463 19 C 6.516568 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786608 3.390833 5.781625 4.212135 1.339416 22 C 1.711089 5.990289 10.101597 5.032801 5.785773 23 C 7.458879 3.584344 1.339437 4.976827 4.850255 24 C 3.972556 7.617688 11.062499 5.106264 6.648218 25 C 6.974721 4.991027 6.162938 4.057804 2.083522 26 C 4.695921 8.697743 12.363214 6.455188 7.737907 27 C 4.961596 8.044982 10.990548 4.849324 6.798641 28 C 6.066682 9.968524 13.455870 7.379319 8.784114 29 C 6.276374 9.402472 12.201056 6.018504 7.966084 30 C 6.750103 10.289754 13.386480 7.195538 8.890137 31 C 8.173335 11.677425 14.638250 8.422940 10.142644 32 H 2.790240 2.397234 6.054447 3.295109 4.035032 33 H 3.243332 3.870587 7.397826 2.522837 2.072604 34 H 3.182744 2.295023 6.430910 3.338766 2.055169 35 H 4.383059 4.983770 6.920712 2.503429 5.177216 36 H 4.821974 3.978227 5.432552 3.082300 5.112512 37 H 3.909363 4.680388 7.044879 3.826659 5.900492 38 H 5.133788 4.527407 6.309832 0.971590 2.521692 39 H 6.389516 4.478478 4.487105 2.327576 3.897565 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588290 4.749391 5.414550 42 H 5.646913 2.978772 5.845181 4.862381 2.124134 43 H 2.443596 6.793187 11.058125 6.062244 6.581114 44 H 7.928759 5.984973 6.573575 4.656919 3.121043 45 H 4.426281 8.665324 12.604265 6.936579 7.929345 46 H 4.887387 7.431144 10.068701 3.949941 6.183510 47 H 6.765481 10.820592 14.446827 8.406790 9.665289 48 H 7.096325 9.881637 12.314763 6.193408 8.313484 6 7 8 9 10 6 N 0.000000 7 N 5.195016 0.000000 8 N 7.018087 2.251947 0.000000 9 N 7.587455 10.892835 12.978259 0.000000 10 C 3.201718 2.956234 4.401331 10.330036 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566748 2.419630 3.593833 10.407233 1.543436 13 C 4.633326 3.283990 4.146958 11.748489 1.526391 14 C 2.979865 5.376045 6.881344 10.007345 2.538722 15 C 1.294515 4.923082 6.452617 8.843351 2.525519 16 C 5.501960 4.074039 4.241493 12.865142 2.558287 17 C 5.432581 3.606512 4.522704 12.103225 2.540016 18 C 1.375468 6.055661 7.805567 6.845280 4.386276 19 C 6.824034 4.961760 4.702981 14.149088 3.846347 20 C 6.767485 4.573754 4.959385 13.448187 3.829147 21 C 6.072384 2.197268 1.320271 12.451540 3.520096 22 C 2.308807 6.449266 7.896601 7.754569 4.738724 23 C 7.343763 5.146062 5.023720 14.388267 4.310674 24 C 2.447192 6.821698 8.732715 5.378979 5.498695 25 C 6.500337 1.320424 1.351860 12.040434 4.057646 26 C 3.733089 7.961530 9.779840 4.820118 6.771602 27 C 2.817654 6.710097 8.804702 4.821593 5.576573 28 C 4.863261 8.853738 10.760730 3.501611 7.872554 29 C 4.198953 7.743116 9.879559 3.502703 6.867379 30 C 5.053794 8.759765 10.810584 2.586403 7.918511 31 C 6.446535 9.909897 11.985961 1.159346 9.237299 32 H 3.318470 4.919018 5.906097 10.903081 2.133281 33 H 3.002743 2.713710 4.197053 9.435343 2.149533 34 H 3.964424 3.294983 3.911356 11.009289 2.193960 35 H 2.723063 5.313459 7.082246 9.197594 2.807668 36 H 4.011515 5.450438 6.766850 10.951537 2.749296 37 H 3.221728 6.383481 7.831531 10.053608 3.485251 38 H 3.781988 2.024125 4.125277 9.690056 1.926925 39 H 5.189267 3.556997 4.898071 11.383589 2.705870 40 H 7.565888 5.763475 5.182577 15.000244 4.704875 41 H 7.498179 5.183100 5.600944 13.838208 4.699006 42 H 6.375130 3.221530 2.147717 13.011075 3.913943 43 H 3.347980 7.278397 8.620443 7.726033 5.746744 44 H 7.231643 2.096506 2.143624 12.286146 4.891619 45 H 4.093627 8.313314 9.966659 5.620306 7.049284 46 H 2.434546 6.011648 8.165326 5.639197 4.812357 47 H 5.827069 9.776206 11.615180 3.481901 8.842568 48 H 4.825738 7.929996 10.131596 3.483990 7.206148 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167771 3.064628 1.389799 3.847740 4.481991 17 C 3.535401 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389898 5.858007 4.258092 2.213695 19 C 4.437496 4.369107 2.443041 4.858855 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431076 5.994749 5.372741 22 C 3.902273 4.468624 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495274 24 C 4.917638 5.528266 6.988318 5.287381 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146769 6.635926 8.274186 6.575661 4.716038 27 C 5.187957 5.823411 7.003791 5.292702 4.105374 28 C 7.332083 7.776320 9.373384 7.633562 5.959289 29 C 6.545842 7.093206 8.268646 6.555647 5.487093 30 C 7.507946 7.980712 9.375629 7.629164 6.285986 31 C 8.879504 9.308831 10.672507 8.926973 7.694593 32 H 1.090641 2.805695 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443568 4.164077 2.621307 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155421 3.522551 1.086930 2.716078 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687440 3.996386 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712555 3.898038 2.124242 3.552334 4.882932 40 H 5.155590 5.039704 3.415712 5.652007 6.463825 41 H 5.584106 5.719306 3.413944 5.321582 6.972911 42 H 4.942927 2.859631 3.754554 6.230478 5.511267 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009790 45 H 6.334675 6.778901 8.536802 6.902031 4.844268 46 H 4.531228 5.256021 6.165887 4.509343 3.695564 47 H 8.270656 8.661518 10.351786 8.615390 6.853899 48 H 7.004952 7.550301 8.521464 6.865177 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742097 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185162 6.825054 4.135121 4.807207 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881458 7.711500 1.466544 9.225498 9.080079 25 C 4.523832 4.143244 7.337618 5.119456 4.774764 26 C 9.087278 9.062014 2.503305 10.448241 10.429214 27 C 8.077979 7.488735 2.473292 9.367044 8.854528 28 C 10.277129 10.048683 3.768772 11.628325 11.426177 29 C 9.392890 8.650039 3.749521 10.663360 10.002909 30 C 10.419162 9.869248 4.258906 11.731102 11.237899 31 C 11.761236 11.082800 5.685943 13.057173 12.439395 32 H 2.761582 3.824062 4.306196 3.977806 4.789455 33 H 4.117272 4.454049 3.617662 5.440106 5.704797 34 H 2.947996 4.202088 4.637295 4.235029 5.204270 35 H 4.566873 3.786206 4.039151 5.583880 4.947036 36 H 3.394653 2.931281 5.316835 4.169763 3.784820 37 H 4.568020 4.564957 4.303041 5.521101 5.514581 38 H 3.952273 2.851353 4.887850 4.999288 4.159765 39 H 3.342426 1.079659 6.515746 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079583 42 H 3.345646 4.694969 7.053571 4.010627 5.209779 43 H 7.539528 8.249240 2.209788 8.884447 9.510190 44 H 5.392088 4.657558 8.076696 5.859172 5.171175 45 H 9.207924 9.452221 2.733506 10.575142 10.796885 46 H 7.318921 6.535595 2.657480 8.560196 7.886818 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732026 8.733658 4.614225 10.944485 10.048935 21 22 23 24 25 21 C 0.000000 22 C 6.787783 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878569 2.532867 9.734271 0.000000 25 C 2.085930 7.652773 5.207256 8.105089 0.000000 26 C 8.906061 3.021467 11.032090 1.398743 9.206072 27 C 8.104349 3.763967 9.682216 1.398494 7.991869 28 C 9.983137 4.400943 12.126401 2.417226 10.079461 29 C 9.272579 4.943520 10.907272 2.417658 8.979554 30 C 10.153693 5.204283 12.074602 2.792577 9.980209 31 C 11.406166 6.607973 13.338690 4.219634 11.089573 32 H 4.768569 4.223062 4.824139 5.677384 5.909251 33 H 3.240421 3.776885 6.089426 4.642005 3.879258 34 H 2.643292 4.396711 5.189317 5.919734 4.126105 35 H 6.313287 4.840974 5.711873 4.818387 6.491319 36 H 5.974600 5.788527 4.304080 6.340359 6.423949 37 H 6.864766 4.694047 5.912777 5.331812 7.509856 38 H 3.744699 5.587410 5.047728 5.585452 3.223565 39 H 4.672183 7.181953 3.363874 7.314760 4.223451 40 H 4.584975 8.497380 2.156069 9.953543 5.815334 41 H 5.640007 9.352902 2.136454 9.738868 5.285547 42 H 1.077141 6.814444 4.892895 8.220876 3.142381 43 H 7.503667 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501057 5.733568 8.715802 1.076988 45 H 9.008644 2.724179 11.278830 2.156086 9.527900 46 H 7.515200 4.023430 8.777860 2.138730 7.299181 47 H 10.822130 5.060445 13.114495 3.397066 10.976555 48 H 9.635607 5.881500 11.055409 3.397676 9.127155 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695711 4.976461 6.799524 6.207581 7.024761 34 H 6.917451 6.425237 8.151042 7.736695 8.517249 35 H 6.166105 4.570989 7.090869 5.751045 6.917367 36 H 7.647261 6.265183 8.686720 7.492945 8.623369 37 H 6.512469 5.468180 7.586726 6.707497 7.675710 38 H 6.887036 5.273171 7.747537 6.349452 7.517181 39 H 8.693798 6.913999 9.572500 7.983087 9.260640 40 H 11.119434 10.200979 12.348085 11.524661 12.538534 41 H 11.113131 9.380808 12.035424 10.449408 11.737680 42 H 9.182987 8.602480 10.339673 9.826332 10.637043 43 H 2.913326 4.307048 4.246300 5.305726 5.284607 44 H 9.819654 8.462119 10.591186 9.341029 10.375133 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341714 3.322683 0.000000 34 H 9.886190 2.565255 1.773228 0.000000 35 H 8.152852 3.051509 4.234165 4.681990 0.000000 36 H 9.892028 2.505135 4.715656 4.516774 1.771068 37 H 8.973446 2.479930 4.891425 4.823018 1.768440 38 H 8.687974 4.021713 2.538026 3.479885 3.448038 39 H 10.405952 4.269855 4.487346 4.652022 3.446315 40 H 13.891117 4.515134 6.118417 4.702040 6.468377 41 H 12.874670 5.757677 6.553065 6.206235 5.492548 42 H 11.935930 4.685965 3.633572 2.541753 6.704943 43 H 6.618128 5.157119 4.593349 5.157135 5.899031 44 H 11.396469 6.843622 4.765999 5.174037 7.100775 45 H 4.570972 6.836606 5.865855 6.895591 6.650212 46 H 4.586522 5.539876 4.524822 5.958673 3.686565 47 H 2.666467 8.938910 7.668179 8.969828 8.116810 48 H 2.667199 8.010820 6.718727 8.293254 5.949873 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046413 4.599158 2.390658 0.000000 40 H 4.994813 6.192378 5.970175 4.938495 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285202 42 H 6.209644 6.989640 4.556364 5.338330 4.225029 43 H 6.830799 5.667516 6.562437 8.233632 9.334851 44 H 7.100692 8.264437 3.741258 4.581386 6.583572 45 H 7.981679 6.759165 7.385359 9.195621 11.159106 46 H 5.409178 4.819045 4.404649 5.906503 9.444254 47 H 9.681141 8.514740 8.760338 10.623422 13.249251 48 H 7.714060 7.088342 6.465661 7.962722 11.861749 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.461000 0.000000 44 H 5.482560 4.154860 9.288148 0.000000 45 H 11.553778 9.165604 2.252289 10.218993 0.000000 46 H 8.366577 8.073542 4.772863 7.741972 4.281010 47 H 13.082164 11.133674 4.696174 11.496043 2.449883 48 H 10.389566 10.275578 6.323405 9.379056 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896740 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2955834367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2557593755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000704 -0.000003298 -0.000001887 2 9 0.000000393 -0.000003639 -0.000001228 3 9 0.000000403 -0.000000272 -0.000000815 4 8 -0.000000174 0.000001159 0.000000725 5 7 -0.000000918 -0.000001702 0.000003104 6 7 0.000000248 0.000000230 -0.000001588 7 7 -0.000000799 -0.000000432 0.000003907 8 7 -0.000001407 -0.000002894 0.000005440 9 7 -0.000000192 0.000005374 0.000000835 10 6 0.000000332 -0.000000011 -0.000000398 11 6 0.000000450 -0.000000771 -0.000001972 12 6 -0.000000383 -0.000001828 0.000001323 13 6 -0.000000079 -0.000000438 0.000000076 14 6 0.000000791 0.000000978 -0.000003444 15 6 0.000000432 -0.000001104 -0.000001836 16 6 0.000000118 -0.000002114 -0.000000699 17 6 -0.000000091 0.000001333 -0.000000170 18 6 0.000000245 -0.000000592 -0.000001268 19 6 0.000000754 -0.000001975 -0.000000735 20 6 0.000000090 0.000001421 -0.000000291 21 6 -0.000000947 -0.000002926 0.000003895 22 6 0.000000438 -0.000002576 -0.000001567 23 6 -0.000000270 -0.000000366 -0.000000905 24 6 0.000000306 0.000000736 -0.000000744 25 6 -0.000001064 -0.000000518 0.000005348 26 6 0.000000219 0.000000006 -0.000000660 27 6 0.000000160 0.000002647 -0.000000642 28 6 0.000000204 0.000001268 -0.000000403 29 6 -0.000000171 0.000003828 0.000000012 30 6 -0.000000052 0.000003127 -0.000000041 31 6 -0.000000737 0.000004459 0.000000668 32 1 0.000000639 -0.000001937 -0.000002613 33 1 -0.000000397 -0.000001684 0.000001793 34 1 -0.000000063 -0.000003394 0.000000682 35 1 0.000000623 0.000002287 -0.000002720 36 1 0.000000855 0.000001370 -0.000003412 37 1 0.000001112 0.000000756 -0.000004663 38 1 -0.000000592 0.000001452 0.000001970 39 1 -0.000000152 0.000002668 0.000000341 40 1 0.000000367 -0.000003342 -0.000001381 41 1 -0.000000058 0.000002697 -0.000000085 42 1 -0.000000456 -0.000004503 0.000002866 43 1 0.000000521 -0.000003512 -0.000001602 44 1 -0.000001560 0.000000381 0.000006292 45 1 0.000000350 -0.000001439 -0.000001260 46 1 0.000000024 0.000003112 -0.000000337 47 1 0.000000065 0.000000700 -0.000000397 48 1 -0.000000279 0.000005278 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000091 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= -5.68D-11 DEPred=-2.83D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.03012323D-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: 0.45392 0.54608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002922 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 3.29597 0.00000 0.00000 -0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 0.00000 -0.00000 0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 -0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 -0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 -0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 0.00000 2.13909 A28 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A29 2.03366 0.00000 -0.00000 0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 0.00000 1.90214 A34 1.89830 0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 -0.00000 0.00000 2.04800 A41 2.15997 0.00000 -0.00000 0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A54 1.92661 0.00000 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-0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-2.820456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575601 2.602848 2 9 0 -3.555522 -0.939194 1.736266 3 9 0 -6.925957 -0.954089 -1.501477 4 8 0 -0.782203 0.310131 -1.217511 5 7 0 -2.177661 1.986195 0.806229 6 7 0 1.561673 -1.046290 0.238712 7 7 0 -1.968572 2.726223 -0.303395 8 7 0 -3.789726 3.459424 0.799820 9 7 0 8.652804 0.785402 -1.743773 10 6 0 -1.501965 -0.187023 -0.117408 11 6 0 -0.865045 -1.549576 0.272173 12 6 0 -1.371994 0.812381 1.051563 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773326 -2.476919 -0.936292 15 6 0 0.490030 -1.368824 0.889344 16 6 0 -3.929121 -0.765145 0.447857 17 6 0 -3.408109 -0.224616 -1.795766 18 6 0 2.653995 -0.937604 1.067526 19 6 0 -5.261122 -0.958810 0.142354 20 6 0 -4.735914 -0.409051 -2.155706 21 6 0 -3.272563 2.426767 1.439569 22 6 0 2.394062 -1.187727 2.387599 23 6 0 -5.639508 -0.773206 -1.175258 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960301 3.596859 -0.258808 26 6 0 5.119909 -0.547985 1.251933 27 6 0 4.023266 -0.240655 -0.870653 28 6 0 6.329638 -0.198286 0.684503 29 6 0 5.228531 0.109762 -1.449158 30 6 0 6.390544 0.133374 -0.673019 31 6 0 7.638636 0.493293 -1.263964 32 1 0 -1.521601 -1.989185 1.023956 33 1 0 -0.327887 1.109793 1.131713 34 1 0 -1.694869 0.379525 1.993343 35 1 0 -0.095317 -2.053753 -1.672941 36 1 0 -1.753106 -2.610051 -1.391959 37 1 0 -0.396282 -3.451829 -0.632659 38 1 0 -1.016349 1.248810 -1.307197 39 1 0 -2.679269 0.054704 -2.541714 40 1 0 -5.972493 -1.239937 0.903182 41 1 0 -5.070490 -0.274794 -3.173318 42 1 0 -3.641620 1.975397 2.345270 43 1 0 3.068412 -1.165630 3.226096 44 1 0 -3.080709 4.355177 -1.014029 45 1 0 5.090458 -0.809672 2.300142 46 1 0 3.118777 -0.260794 -1.459945 47 1 0 7.229062 -0.182776 1.282646 48 1 0 5.277265 0.366164 -2.497544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524679 4.239918 6.278902 0.000000 5 N 4.943236 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332899 8.664677 3.074771 4.847748 7 N 5.856303 4.484853 6.289337 2.842637 1.350046 8 N 7.009575 4.503290 5.883113 4.799257 2.183849 9 N 9.330413 12.811250 15.677447 9.461617 11.191219 10 C 3.789586 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546221 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153044 6.363436 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207233 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653475 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786593 3.390839 5.781629 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032798 5.785772 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617694 11.062504 5.106274 6.648242 25 C 6.974707 4.991030 6.162937 4.057808 2.083522 26 C 4.695920 8.697742 12.363215 6.455188 7.737910 27 C 4.961597 8.044998 10.990560 4.849351 6.798697 28 C 6.066681 9.968526 13.455874 7.379324 8.784128 29 C 6.276376 9.402490 12.201070 6.018533 7.966144 30 C 6.750103 10.289765 13.386490 7.195555 8.890177 31 C 8.173335 11.677438 14.638261 8.422959 10.142689 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243317 3.870588 7.397826 2.522839 2.072603 34 H 3.182731 2.295024 6.430908 3.338766 2.055169 35 H 4.383060 4.983768 6.920715 2.503433 5.177222 36 H 4.821981 3.978223 5.432549 3.082295 5.112510 37 H 3.909376 4.680378 7.044871 3.826660 5.900493 38 H 5.133780 4.527408 6.309832 0.971590 2.521696 39 H 6.389514 4.478477 4.487105 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414548 42 H 5.646896 2.978781 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062241 6.581113 44 H 7.928745 5.984975 6.573572 4.656923 3.121043 45 H 4.426279 8.665316 12.604261 6.936569 7.929326 46 H 4.887390 7.431168 10.068718 3.949985 6.183588 47 H 6.765479 10.820591 14.446828 8.406790 9.665291 48 H 7.096327 9.881661 12.314782 6.193447 8.313564 6 7 8 9 10 6 N 0.000000 7 N 5.195033 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892893 12.978321 0.000000 10 C 3.201725 2.956233 4.401333 10.330054 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566761 2.419630 3.593833 10.407268 1.543436 13 C 4.633330 3.283987 4.146960 11.748506 1.526391 14 C 2.979858 5.376045 6.881346 10.007333 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074037 4.241497 12.865157 2.558287 17 C 5.432586 3.606506 4.522704 12.103242 2.540017 18 C 1.375469 6.055674 7.805579 6.845280 4.386280 19 C 6.824036 4.961758 4.702984 14.149102 3.846347 20 C 6.767489 4.573749 4.959385 13.448203 3.829148 21 C 6.072398 2.197268 1.320271 12.451592 3.520099 22 C 2.308807 6.449266 7.896599 7.754568 4.738723 23 C 7.343765 5.146058 5.023722 14.388282 4.310675 24 C 2.447193 6.821725 8.732741 5.378979 5.498704 25 C 6.500354 1.320424 1.351861 12.040499 4.057647 26 C 3.733091 7.961536 9.779843 4.820117 6.771603 27 C 2.817654 6.710162 8.804766 4.821593 5.576597 28 C 4.863263 8.853755 10.760746 3.501610 7.872559 29 C 4.198954 7.743187 9.879631 3.502703 6.867403 30 C 5.053796 8.759812 10.810631 2.586403 7.918526 31 C 6.446536 9.909951 11.986016 1.159346 9.237316 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002762 2.713712 4.197052 9.435384 2.149534 34 H 3.964435 3.294982 3.911355 11.009319 2.193959 35 H 2.723053 5.313465 7.082254 9.197579 2.807672 36 H 4.011508 5.450432 6.766848 10.951522 2.749294 37 H 3.221722 6.383481 7.831530 10.053589 3.485251 38 H 3.781999 2.024129 4.125282 9.690092 1.926924 39 H 5.189272 3.556990 4.898069 11.383608 2.705870 40 H 7.565889 5.763474 5.182581 15.000257 4.704876 41 H 7.498182 5.183093 5.600944 13.838223 4.699006 42 H 6.375142 3.221530 2.147717 13.011120 3.913945 43 H 3.347980 7.278396 8.620441 7.726032 5.746742 44 H 7.231660 2.096506 2.143625 12.286218 4.891619 45 H 4.093630 8.313295 9.966635 5.620304 7.049276 46 H 2.434546 6.011739 8.165413 5.639197 4.812391 47 H 5.827071 9.776210 11.615181 3.481900 8.842568 48 H 4.825738 7.930090 10.131693 3.483991 7.206180 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846685 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389908 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528285 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146771 6.635929 8.274187 6.575663 4.716039 27 C 5.187958 5.823455 7.003810 5.292682 4.105375 28 C 7.332084 7.776330 9.373388 7.633561 5.959290 29 C 6.545843 7.093252 8.268667 6.555627 5.487094 30 C 7.507947 7.980741 9.375642 7.629153 6.285987 31 C 8.879505 9.308863 10.672522 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584106 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778886 8.536796 6.902042 4.844269 46 H 4.531229 5.256083 6.165915 4.509312 3.695565 47 H 8.270657 8.661519 10.351787 8.615393 6.853900 48 H 7.004953 7.550359 8.521491 6.865150 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185164 6.825065 4.135126 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225503 9.080085 25 C 4.523833 4.143240 7.337632 5.119456 4.774760 26 C 9.087279 9.062016 2.503306 10.448241 10.429216 27 C 8.077995 7.488753 2.473293 9.367058 8.854543 28 C 10.277132 10.048689 3.768772 11.628328 11.426182 29 C 9.392908 8.650058 3.749522 10.663376 10.002927 30 C 10.419173 9.869261 4.258906 11.731112 11.237910 31 C 11.761249 11.082815 5.685943 13.057185 12.439409 32 H 2.761578 3.824062 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637304 4.235027 5.204268 35 H 4.566874 3.786215 4.039142 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053579 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657553 8.076710 5.859171 5.171170 45 H 9.207917 9.452217 2.733507 10.575136 10.796882 46 H 7.318944 6.535620 2.657481 8.560216 7.886839 47 H 11.204511 11.073744 4.641905 12.566113 12.451269 48 H 9.732050 8.733685 4.614226 10.944506 10.048958 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878592 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207255 8.105117 0.000000 26 C 8.906063 3.021465 11.032091 1.398743 9.206077 27 C 8.104406 3.763968 9.682231 1.398495 7.991938 28 C 9.983150 4.400942 12.126405 2.417226 10.079480 29 C 9.272641 4.943521 10.907288 2.417659 8.979630 30 C 10.153734 5.204282 12.074613 2.792577 9.980260 31 C 11.406212 6.607972 13.338703 4.219633 11.089631 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776884 6.089427 4.642029 3.879259 34 H 2.643291 4.396711 5.189315 5.919750 4.126104 35 H 6.313293 4.840970 5.711877 4.818376 6.491326 36 H 5.974599 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694052 5.912770 5.331805 7.509857 38 H 3.744704 5.587409 5.047728 5.585468 3.223569 39 H 4.672183 7.181952 3.363874 7.314768 4.223447 40 H 4.584981 8.497380 2.156068 9.953548 5.815335 41 H 5.640009 9.352902 2.136455 9.738874 5.285543 42 H 1.077141 6.814440 4.892902 8.220895 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501057 5.733564 8.715832 1.076988 45 H 9.008621 2.724175 11.278826 2.156086 9.527878 46 H 7.515278 4.023433 8.777880 2.138731 7.299274 47 H 10.822129 5.060442 13.114496 3.397066 10.976559 48 H 9.635690 5.881501 11.055430 3.397676 9.127257 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976516 6.799537 6.207636 7.024796 34 H 6.917453 6.425275 8.151051 7.736734 8.517275 35 H 6.166102 4.570965 7.090864 5.751021 6.917352 36 H 7.647262 6.265163 8.686717 7.492924 8.623357 37 H 6.512477 5.468151 7.586729 6.707468 7.675696 38 H 6.887038 5.273215 7.747547 6.349498 7.517210 39 H 8.693801 6.914019 9.572507 7.983109 9.260654 40 H 11.119434 10.200993 12.348088 11.524676 12.538543 41 H 11.113132 9.380822 12.035429 10.449424 11.737691 42 H 9.182986 8.602530 10.339682 9.826386 10.637078 43 H 2.913322 4.307050 4.246297 5.305728 5.284607 44 H 9.819660 8.462191 10.591206 9.341111 10.375188 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341752 3.322684 0.000000 34 H 9.886218 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234170 4.681991 0.000000 36 H 9.892014 2.505137 4.715655 4.516771 1.771068 37 H 8.973429 2.479927 4.891429 4.823016 1.768440 38 H 8.688006 4.021712 2.538029 3.479887 3.448042 39 H 10.405968 4.269857 4.487346 4.652020 3.446326 40 H 13.891128 4.515131 6.118418 4.702040 6.468377 41 H 12.874683 5.757678 6.553065 6.206233 5.492556 42 H 11.935970 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593347 5.157134 5.899027 44 H 11.396533 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865836 6.895577 6.650218 46 H 4.586521 5.539874 4.524898 5.958724 3.686526 47 H 2.666466 8.938911 7.668181 8.969828 8.116809 48 H 2.667199 8.010818 6.718796 8.293304 5.949842 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046412 4.599162 2.390653 0.000000 40 H 4.994809 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225039 43 H 6.830800 5.667522 6.562435 8.233632 9.334850 44 H 7.100687 8.264437 3.741262 4.581380 6.583572 45 H 7.981688 6.759189 7.385347 9.195617 11.159100 46 H 5.409148 4.818998 4.404715 5.906531 9.444273 47 H 9.681143 8.514750 8.760339 10.623425 13.249251 48 H 7.714032 7.088300 6.465723 7.962751 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460994 0.000000 44 H 5.482553 4.154861 9.288147 0.000000 45 H 11.553775 9.165579 2.252281 10.218971 0.000000 46 H 8.366597 8.073610 4.772866 7.742071 4.281010 47 H 13.082166 11.133670 4.696170 11.496048 2.449882 48 H 10.389588 10.275651 6.323408 9.379167 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946876174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548635642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2789 2524. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000611 -0.000003403 -0.000002105 2 9 0.000000376 -0.000003676 -0.000000968 3 9 0.000000224 -0.000000293 -0.000000902 4 8 -0.000000202 0.000001438 0.000000612 5 7 -0.000000553 -0.000001926 0.000002925 6 7 0.000000346 0.000000205 -0.000001357 7 7 -0.000001068 -0.000000251 0.000004109 8 7 -0.000001188 -0.000002323 0.000005021 9 7 -0.000000388 0.000005446 0.000000880 10 6 -0.000000001 -0.000000379 -0.000000027 11 6 0.000000530 -0.000000670 -0.000001982 12 6 -0.000000283 -0.000001938 0.000001329 13 6 0.000000114 -0.000000336 -0.000000327 14 6 0.000000776 0.000001044 -0.000003291 15 6 0.000000463 -0.000001085 -0.000001813 16 6 0.000000248 -0.000001978 -0.000000818 17 6 -0.000000041 0.000001329 -0.000000010 18 6 0.000000360 -0.000000580 -0.000001272 19 6 0.000000255 -0.000002023 -0.000001003 20 6 0.000000003 0.000001374 -0.000000207 21 6 -0.000000817 -0.000003170 0.000003704 22 6 0.000000506 -0.000002511 -0.000001674 23 6 0.000000232 -0.000000294 -0.000000706 24 6 0.000000153 0.000000669 -0.000000809 25 6 -0.000001309 -0.000000693 0.000005367 26 6 0.000000190 0.000000007 -0.000000875 27 6 -0.000000021 0.000002600 -0.000000314 28 6 0.000000056 0.000001206 -0.000000357 29 6 -0.000000183 0.000003851 0.000000039 30 6 -0.000000110 0.000003142 0.000000114 31 6 -0.000000178 0.000004428 0.000000469 32 1 0.000000699 -0.000001967 -0.000002587 33 1 -0.000000378 -0.000001705 0.000001714 34 1 -0.000000084 -0.000003387 0.000000759 35 1 0.000000607 0.000002311 -0.000002739 36 1 0.000000808 0.000001342 -0.000003446 37 1 0.000001134 0.000000745 -0.000004683 38 1 -0.000000520 0.000001488 0.000001934 39 1 -0.000000166 0.000002629 0.000000334 40 1 0.000000434 -0.000003333 -0.000001338 41 1 -0.000000071 0.000002692 -0.000000024 42 1 -0.000000645 -0.000004580 0.000003129 43 1 0.000000498 -0.000003468 -0.000001625 44 1 -0.000001582 0.000000332 0.000006405 45 1 0.000000347 -0.000001480 -0.000001210 46 1 -0.000000003 0.000003135 -0.000000360 47 1 0.000000084 0.000000691 -0.000000428 48 1 -0.000000263 0.000005344 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001937 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 0.000000024 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= 2.27D-11 DEPred=-2.82D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.36718562D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 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 3.29597 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.437055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575620 2.602850 2 9 0 -3.555521 -0.939177 1.736272 3 9 0 -6.925961 -0.954081 -1.501467 4 8 0 -0.782201 0.310114 -1.217517 5 7 0 -2.177647 1.986196 0.806215 6 7 0 1.561669 -1.046295 0.238716 7 7 0 -1.968555 2.726217 -0.303413 8 7 0 -3.789705 3.459432 0.799799 9 7 0 8.652788 0.785443 -1.743768 10 6 0 -1.501963 -0.187031 -0.117410 11 6 0 -0.865048 -1.549584 0.272178 12 6 0 -1.371985 0.812379 1.051555 13 6 0 -2.968244 -0.396571 -0.486171 14 6 0 -0.773333 -2.476934 -0.936283 15 6 0 0.490028 -1.368834 0.889348 16 6 0 -3.929121 -0.765137 0.447862 17 6 0 -3.408109 -0.224627 -1.795766 18 6 0 2.653993 -0.937613 1.067529 19 6 0 -5.261123 -0.958798 0.142363 20 6 0 -4.735915 -0.409059 -2.155702 21 6 0 -3.272547 2.426776 1.439553 22 6 0 2.394061 -1.187743 2.387601 23 6 0 -5.639510 -0.773202 -1.175251 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960280 3.596857 -0.258830 26 6 0 5.119911 -0.548019 1.251928 27 6 0 4.023251 -0.240614 -0.870640 28 6 0 6.329637 -0.198308 0.684498 29 6 0 5.228514 0.109814 -1.449144 30 6 0 6.390533 0.133394 -0.673014 31 6 0 7.638622 0.493324 -1.263959 32 1 0 -1.521605 -1.989188 1.023963 33 1 0 -0.327877 1.109786 1.131701 34 1 0 -1.694861 0.379530 1.993338 35 1 0 -0.095326 -2.053772 -1.672935 36 1 0 -1.753114 -2.610066 -1.391947 37 1 0 -0.396289 -3.451842 -0.632646 38 1 0 -1.016343 1.248794 -1.307207 39 1 0 -2.679269 0.054682 -2.541716 40 1 0 -5.972495 -1.239915 0.903194 41 1 0 -5.070492 -0.274808 -3.173315 42 1 0 -3.641606 1.975412 2.345257 43 1 0 3.068412 -1.165647 3.226098 44 1 0 -3.080685 4.355171 -1.014056 45 1 0 5.090467 -0.809740 2.300128 46 1 0 3.118757 -0.260729 -1.459925 47 1 0 7.229067 -0.182824 1.282634 48 1 0 5.277241 0.366248 -2.497522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943247 3.364722 6.042939 2.975233 0.000000 6 N 2.557740 5.332896 8.664676 3.074767 4.847736 7 N 5.856314 4.484851 6.289339 2.842635 1.350046 8 N 7.009587 4.503286 5.883113 4.799254 2.183849 9 N 9.330413 12.811237 15.677438 9.461601 11.191181 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123269 6.343114 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155520 7.802877 2.979314 4.287146 16 C 5.207235 1.352726 3.580032 3.719241 3.281145 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245420 9.918443 4.311112 5.653466 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588566 21 C 5.786604 3.390835 5.781628 4.212137 1.339416 22 C 1.711089 5.990287 10.101596 5.032802 5.785774 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617688 11.062501 5.106268 6.648224 25 C 6.974719 4.991027 6.162938 4.057805 2.083522 26 C 4.695921 8.697741 12.363215 6.455190 7.737909 27 C 4.961596 8.044983 10.990551 4.849329 6.798651 28 C 6.066682 9.968523 13.455872 7.379322 8.784119 29 C 6.276375 9.402474 12.201060 6.018511 7.966095 30 C 6.750103 10.289755 13.386483 7.195542 8.890146 31 C 8.173335 11.677426 14.638254 8.422945 10.142654 32 H 2.790241 2.397231 6.054445 3.295109 4.035031 33 H 3.243330 3.870587 7.397826 2.522838 2.072603 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383058 4.983770 6.920715 2.503431 5.177219 36 H 4.821976 3.978228 5.432552 3.082297 5.112511 37 H 3.909366 4.680384 7.044875 3.826659 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521694 39 H 6.389516 4.478477 4.487105 2.327577 3.897565 40 H 6.933895 2.574146 2.602535 5.817143 4.981774 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646908 2.978776 5.845185 4.862383 2.124133 43 H 2.443596 6.793185 11.058125 6.062245 6.581115 44 H 7.928757 5.984973 6.573574 4.656921 3.121043 45 H 4.426281 8.665321 12.604265 6.936579 7.929345 46 H 4.887387 7.431147 10.068705 3.949949 6.183523 47 H 6.765480 10.820591 14.446828 8.406792 9.665293 48 H 7.096325 9.881641 12.314768 6.193416 8.313498 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587455 10.892849 12.978273 0.000000 10 C 3.201719 2.956234 4.401332 10.330040 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566750 2.419630 3.593833 10.407240 1.543436 13 C 4.633327 3.283989 4.146959 11.748493 1.526391 14 C 2.979864 5.376045 6.881345 10.007342 2.538722 15 C 1.294515 4.923083 6.452618 8.843351 2.525519 16 C 5.501960 4.074037 4.241494 12.865145 2.558287 17 C 5.432583 3.606510 4.522705 12.103230 2.540016 18 C 1.375468 6.055665 7.805570 6.845280 4.386277 19 C 6.824034 4.961759 4.702982 14.149091 3.846347 20 C 6.767487 4.573752 4.959387 13.448193 3.829148 21 C 6.072387 2.197268 1.320271 12.451551 3.520098 22 C 2.308807 6.449268 7.896601 7.754569 4.738725 23 C 7.343764 5.146060 5.023722 14.388272 4.310674 24 C 2.447193 6.821706 8.732721 5.378979 5.498698 25 C 6.500341 1.320424 1.351861 12.040450 4.057646 26 C 3.733089 7.961536 9.779843 4.820118 6.771603 27 C 2.817654 6.710110 8.804714 4.821593 5.576578 28 C 4.863262 8.853745 10.760735 3.501611 7.872556 29 C 4.198953 7.743131 9.879573 3.502703 6.867384 30 C 5.053795 8.759777 10.810594 2.586403 7.918514 31 C 6.446535 9.909911 11.985973 1.159346 9.237303 32 H 3.318469 4.919017 5.906097 10.903081 2.133281 33 H 3.002747 2.713711 4.197053 9.435352 2.149533 34 H 3.964425 3.294983 3.911355 11.009294 2.193960 35 H 2.723060 5.313462 7.082251 9.197589 2.807670 36 H 4.011513 5.450435 6.766850 10.951532 2.749295 37 H 3.221728 6.383481 7.831531 10.053605 3.485251 38 H 3.781992 2.024127 4.125279 9.690066 1.926925 39 H 5.189269 3.556995 4.898072 11.383595 2.705870 40 H 7.565887 5.763474 5.182579 15.000246 4.704875 41 H 7.498181 5.183098 5.600946 13.838214 4.699006 42 H 6.375132 3.221530 2.147717 13.011083 3.913944 43 H 3.347980 7.278399 8.620444 7.726032 5.746744 44 H 7.231648 2.096506 2.143625 12.286164 4.891619 45 H 4.093628 8.313315 9.966658 5.620305 7.049283 46 H 2.434547 6.011665 8.165341 5.639197 4.812363 47 H 5.827069 9.776212 11.615183 3.481901 8.842569 48 H 4.825738 7.930014 10.131614 3.483991 7.206154 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389900 5.858007 4.258091 2.213695 19 C 4.437494 4.369107 2.443041 4.858855 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124048 21 C 4.792730 2.523679 3.431079 5.994751 5.372741 22 C 3.902273 4.468625 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528270 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635928 8.274186 6.575660 4.716038 27 C 5.187957 5.823418 7.003794 5.292698 4.105375 28 C 7.332083 7.776323 9.373385 7.633561 5.959289 29 C 6.545842 7.093214 8.268651 6.555644 5.487094 30 C 7.507946 7.980717 9.375632 7.629161 6.285986 31 C 8.879505 9.308837 10.672510 8.926971 7.694593 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155422 3.522554 1.086930 2.716077 36 H 2.163931 4.222452 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898038 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652006 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754557 6.230479 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009791 45 H 6.334675 6.778901 8.536802 6.902032 4.844268 46 H 4.531229 5.256031 6.165893 4.509339 3.695564 47 H 8.270656 8.661520 10.351787 8.615389 6.853900 48 H 7.004953 7.550310 8.521469 6.865173 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185165 6.825056 4.135124 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711502 1.466544 9.225499 9.080081 25 C 4.523832 4.143243 7.337622 5.119455 4.774763 26 C 9.087278 9.062016 2.503305 10.448241 10.429216 27 C 8.077981 7.488740 2.473292 9.367047 8.854532 28 C 10.277129 10.048686 3.768772 11.628326 11.426180 29 C 9.392893 8.650044 3.749521 10.663363 10.002914 30 C 10.419164 9.869252 4.258906 11.731104 11.237903 31 C 11.761239 11.082804 5.685943 13.057175 12.439400 32 H 2.761580 3.824061 4.306196 3.977803 4.789453 33 H 4.117272 4.454049 3.617665 5.440106 5.704797 34 H 2.947995 4.202087 4.637296 4.235028 5.204269 35 H 4.566875 3.786211 4.039147 5.583882 4.947041 36 H 3.394653 2.931279 5.316833 4.169763 3.784819 37 H 4.568017 4.564956 4.303041 5.521097 5.514579 38 H 3.952273 2.851352 4.887854 4.999287 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345651 4.694972 7.053571 4.010631 5.209783 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657557 8.076701 5.859171 5.171173 45 H 9.207923 9.452222 2.733506 10.575140 10.796886 46 H 7.318925 6.535601 2.657480 8.560200 7.886823 47 H 11.204511 11.073744 4.641905 12.566113 12.451270 48 H 9.732030 8.733664 4.614226 10.944489 10.048941 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878573 2.532867 9.734272 0.000000 25 C 2.085930 7.652775 5.207256 8.105097 0.000000 26 C 8.906062 3.021466 11.032091 1.398743 9.206077 27 C 8.104359 3.763967 9.682220 1.398494 7.991883 28 C 9.983141 4.400943 12.126402 2.417226 10.079469 29 C 9.272590 4.943520 10.907276 2.417658 8.979569 30 C 10.153701 5.204282 12.074605 2.792577 9.980222 31 C 11.406175 6.607972 13.338694 4.219634 11.089587 32 H 4.768569 4.223063 4.824137 5.677384 5.909250 33 H 3.240420 3.776886 6.089426 4.642010 3.879259 34 H 2.643291 4.396711 5.189316 5.919736 4.126105 35 H 6.313290 4.840972 5.711876 4.818383 6.491323 36 H 5.974600 5.788527 4.304079 6.340357 6.423947 37 H 6.864767 4.694048 5.912774 5.331812 7.509857 38 H 3.744701 5.587412 5.047728 5.585458 3.223567 39 H 4.672185 7.181954 3.363874 7.314764 4.223451 40 H 4.584978 8.497379 2.156069 9.953543 5.815333 41 H 5.640010 9.352902 2.136454 9.738871 5.285547 42 H 1.077141 6.814442 4.892900 8.220878 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501059 5.733566 8.715811 1.076988 45 H 9.008642 2.724178 11.278829 2.156086 9.527901 46 H 7.515213 4.023431 8.777865 2.138731 7.299198 47 H 10.822131 5.060444 13.114496 3.397066 10.976561 48 H 9.635621 5.881500 11.055414 3.397676 9.127175 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695714 4.976471 6.799528 6.207591 7.024768 34 H 6.917452 6.425243 8.151044 7.736701 8.517253 35 H 6.166101 4.570984 7.090866 5.751039 6.917362 36 H 7.647260 6.265178 8.686718 7.492940 8.623365 37 H 6.512470 5.468177 7.586727 6.707494 7.675709 38 H 6.887040 5.273181 7.747542 6.349462 7.517189 39 H 8.693801 6.914005 9.572504 7.983093 9.260645 40 H 11.119433 10.200982 12.348085 11.524663 12.538535 41 H 11.113133 9.380812 12.035427 10.449413 11.737684 42 H 9.182987 8.602488 10.339674 9.826340 10.637048 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819660 8.462135 10.591195 9.341047 10.375148 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341721 3.322684 0.000000 34 H 9.886194 2.565255 1.773228 0.000000 35 H 8.152847 3.051509 4.234166 4.681991 0.000000 36 H 9.892024 2.505137 4.715655 4.516773 1.771068 37 H 8.973444 2.479929 4.891426 4.823017 1.768440 38 H 8.687982 4.021713 2.538027 3.479886 3.448040 39 H 10.405957 4.269854 4.487347 4.652022 3.446320 40 H 13.891119 4.515132 6.118417 4.702039 6.468379 41 H 12.874675 5.757676 6.553065 6.206235 5.492553 42 H 11.935936 4.685965 3.633570 2.541752 6.704946 43 H 6.618128 5.157119 4.593351 5.157135 5.899028 44 H 11.396485 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836607 5.865854 6.895590 6.650210 46 H 4.586522 5.539876 4.524834 5.958680 3.686557 47 H 2.666467 8.938910 7.668182 8.969828 8.116807 48 H 2.667199 8.010820 6.718738 8.293262 5.949866 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789101 0.000000 39 H 3.046410 4.599159 2.390657 0.000000 40 H 4.994814 6.192374 5.970175 4.938495 0.000000 41 H 4.430767 6.196508 4.715914 2.495081 4.285203 42 H 6.209646 6.989640 4.556366 5.338333 4.225034 43 H 6.830799 5.667517 6.562439 8.233634 9.334849 44 H 7.100689 8.264437 3.741260 4.581385 6.583570 45 H 7.981679 6.759169 7.385361 9.195622 11.159104 46 H 5.409172 4.819040 4.404661 5.906510 9.444258 47 H 9.681140 8.514742 8.760342 10.623426 13.249251 48 H 7.714054 7.088337 6.465673 7.962730 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391720 7.460997 0.000000 44 H 5.482558 4.154860 9.288150 0.000000 45 H 11.553779 9.165599 2.252287 10.218995 0.000000 46 H 8.366583 8.073552 4.772863 7.741991 4.281010 47 H 13.082167 11.133673 4.696173 11.496050 2.449883 48 H 10.389573 10.275589 6.323406 9.379078 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953507594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555267016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2035 112. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000669 -0.000003356 -0.000001954 2 9 0.000000356 -0.000003662 -0.000001149 3 9 0.000000340 -0.000000280 -0.000000856 4 8 -0.000000159 0.000001290 0.000000676 5 7 -0.000000809 -0.000001847 0.000003159 6 7 0.000000327 0.000000255 -0.000001469 7 7 -0.000000850 -0.000000362 0.000003963 8 7 -0.000001196 -0.000002676 0.000005289 9 7 -0.000000362 0.000005380 0.000000895 10 6 0.000000177 -0.000000167 -0.000000248 11 6 0.000000452 -0.000000735 -0.000001963 12 6 -0.000000313 -0.000001859 0.000001323 13 6 -0.000000014 -0.000000397 -0.000000067 14 6 0.000000788 0.000000997 -0.000003371 15 6 0.000000481 -0.000001100 -0.000001851 16 6 0.000000130 -0.000002060 -0.000000712 17 6 -0.000000064 0.000001345 -0.000000120 18 6 0.000000264 -0.000000632 -0.000001289 19 6 0.000000571 -0.000001994 -0.000000863 20 6 0.000000032 0.000001402 -0.000000260 21 6 -0.000000916 -0.000003051 0.000003730 22 6 0.000000459 -0.000002517 -0.000001623 23 6 -0.000000067 -0.000000354 -0.000000782 24 6 0.000000226 0.000000710 -0.000000802 25 6 -0.000001329 -0.000000511 0.000005330 26 6 0.000000153 0.000000013 -0.000000748 27 6 0.000000072 0.000002609 -0.000000466 28 6 0.000000130 0.000001219 -0.000000245 29 6 -0.000000309 0.000003801 -0.000000025 30 6 -0.000000202 0.000003097 0.000000052 31 6 -0.000000155 0.000004540 0.000000425 32 1 0.000000675 -0.000001949 -0.000002601 33 1 -0.000000363 -0.000001695 0.000001759 34 1 -0.000000070 -0.000003403 0.000000710 35 1 0.000000626 0.000002306 -0.000002737 36 1 0.000000834 0.000001360 -0.000003424 37 1 0.000001122 0.000000754 -0.000004672 38 1 -0.000000563 0.000001467 0.000001954 39 1 -0.000000144 0.000002666 0.000000333 40 1 0.000000404 -0.000003342 -0.000001372 41 1 -0.000000069 0.000002701 -0.000000062 42 1 -0.000000530 -0.000004531 0.000002952 43 1 0.000000504 -0.000003484 -0.000001616 44 1 -0.000001553 0.000000358 0.000006344 45 1 0.000000351 -0.000001425 -0.000001229 46 1 0.000000028 0.000003100 -0.000000345 47 1 0.000000110 0.000000727 -0.000000402 48 1 -0.000000245 0.000005289 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000064 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= -3.64D-12 DEPred=-5.44D-12 R= 6.69D-01 Trust test= 6.69D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.36035900D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007504 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13195 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80445 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31889 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96713 -0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24148 0.00000 0.00000 0.00001 0.00001 -2.24147 D15 -0.17317 -0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00001 -0.00001 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00001 -0.00001 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00001 -0.00001 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03715 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10527 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95370 D52 -0.93404 0.00000 0.00000 -0.00001 -0.00001 -0.93405 D53 2.20838 0.00000 0.00000 -0.00001 -0.00001 2.20838 D54 1.12747 -0.00000 0.00000 0.00001 0.00001 1.12748 D55 -0.97146 -0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06655 -0.00000 0.00000 0.00001 0.00001 -3.06654 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03906 D58 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13799 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11159 -0.00000 0.00000 0.00001 0.00001 -3.11158 D61 1.07267 -0.00000 0.00000 0.00001 0.00001 1.07268 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84895 -0.00000 0.00000 -0.00004 -0.00004 1.84892 D64 -1.28493 -0.00000 0.00000 -0.00003 -0.00003 -1.28496 D65 -2.27318 -0.00000 0.00000 -0.00004 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3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13778 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05217 -0.00000 0.00000 -0.00008 -0.00008 -3.05226 D90 0.08932 -0.00000 0.00000 -0.00008 -0.00008 0.08924 D91 0.09316 -0.00000 0.00000 -0.00009 -0.00009 0.09307 D92 -3.04853 -0.00000 0.00000 -0.00009 -0.00009 -3.04863 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00001 -0.00001 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00001 0.00001 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.126968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575561 2.602844 2 9 0 -3.555523 -0.939230 1.736253 3 9 0 -6.925951 -0.954108 -1.501498 4 8 0 -0.782207 0.310165 -1.217498 5 7 0 -2.177690 1.986195 0.806257 6 7 0 1.561680 -1.046279 0.238704 7 7 0 -1.968607 2.726236 -0.303358 8 7 0 -3.789768 3.459409 0.799864 9 7 0 8.652838 0.785317 -1.743784 10 6 0 -1.501969 -0.187006 -0.117404 11 6 0 -0.865039 -1.549559 0.272164 12 6 0 -1.372013 0.812386 1.051580 13 6 0 -2.968246 -0.396560 -0.486174 14 6 0 -0.773311 -2.476889 -0.936311 15 6 0 0.490035 -1.368803 0.889337 16 6 0 -3.929121 -0.765164 0.447846 17 6 0 -3.408110 -0.224591 -1.795767 18 6 0 2.654001 -0.937587 1.067519 19 6 0 -5.261118 -0.958838 0.142336 20 6 0 -4.735911 -0.409034 -2.155713 21 6 0 -3.272597 2.426750 1.439602 22 6 0 2.394063 -1.187694 2.387594 23 6 0 -5.639504 -0.773216 -1.175274 24 6 0 3.949919 -0.572970 0.485795 25 6 0 -2.960343 3.596863 -0.258762 26 6 0 5.119905 -0.547918 1.251945 27 6 0 4.023296 -0.240740 -0.870681 28 6 0 6.329640 -0.198239 0.684514 29 6 0 5.228567 0.109656 -1.449187 30 6 0 6.390565 0.133333 -0.673029 31 6 0 7.638663 0.493229 -1.263975 32 1 0 -1.521592 -1.989181 1.023941 33 1 0 -0.327909 1.109807 1.131741 34 1 0 -1.694888 0.379513 1.993351 35 1 0 -0.095298 -2.053715 -1.672951 36 1 0 -1.753088 -2.610016 -1.391986 37 1 0 -0.396268 -3.451801 -0.632685 38 1 0 -1.016363 1.248842 -1.307177 39 1 0 -2.679271 0.054750 -2.541708 40 1 0 -5.972490 -1.239985 0.903157 41 1 0 -5.070486 -0.274764 -3.173324 42 1 0 -3.641649 1.975366 2.345298 43 1 0 3.068413 -1.165595 3.226093 44 1 0 -3.080756 4.355188 -1.013975 45 1 0 5.090440 -0.809531 2.300172 46 1 0 3.118818 -0.260928 -1.459988 47 1 0 7.229053 -0.182677 1.282672 48 1 0 5.277316 0.365989 -2.497589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524664 4.239919 6.278903 0.000000 5 N 4.943212 3.364733 6.042937 2.975237 0.000000 6 N 2.557741 5.332905 8.664679 3.074780 4.847773 7 N 5.856279 4.484858 6.289334 2.842639 1.350045 8 N 7.009551 4.503301 5.883114 4.799262 2.183849 9 N 9.330413 12.811276 15.677466 9.461650 11.191298 10 C 3.789575 2.866874 5.650109 1.405505 2.456125 11 C 2.830836 3.123261 6.343113 2.384225 3.809181 12 C 3.546200 2.881779 6.362777 2.397668 1.444689 13 C 4.969316 2.361899 4.123732 2.411029 2.823628 14 C 3.953807 4.153034 6.363432 2.801216 4.992789 15 C 1.744156 4.155519 7.802878 2.979310 4.287152 16 C 5.207227 1.352726 3.580032 3.719243 3.281150 17 C 6.196124 3.606606 3.604718 2.741482 3.629330 18 C 2.534165 6.245430 9.918447 4.311115 5.653494 19 C 6.516560 2.334525 2.339632 4.849759 4.315268 20 C 7.348905 4.101441 2.349761 4.126654 4.588560 21 C 5.786570 3.390851 5.781631 4.212144 1.339416 22 C 1.711089 5.990289 10.101597 5.032789 5.785769 23 C 7.458875 3.584344 1.339436 4.976830 4.850255 24 C 3.972557 7.617707 11.062511 5.106286 6.648279 25 C 6.974683 4.991038 6.162936 4.057812 2.083522 26 C 4.695917 8.697743 12.363215 6.455183 7.737911 27 C 4.961600 8.045029 10.990579 4.849395 6.798793 28 C 6.066680 9.968534 13.455878 7.379328 8.784147 29 C 6.276378 9.402522 12.201091 6.018578 7.966246 30 C 6.750103 10.289786 13.386504 7.195580 8.890241 31 C 8.173335 11.677462 14.638278 8.422988 10.142761 32 H 2.790248 2.397219 6.054445 3.295107 4.035029 33 H 3.243289 3.870591 7.397826 2.522843 2.072603 34 H 3.182712 2.295026 6.430904 3.338765 2.055168 35 H 4.383063 4.983764 6.920719 2.503439 5.177229 36 H 4.821992 3.978213 5.432544 3.082290 5.112505 37 H 3.909397 4.680361 7.044861 3.826662 5.900493 38 H 5.133762 4.527412 6.309831 0.971590 2.521701 39 H 6.389509 4.478477 4.487106 2.327578 3.897555 40 H 6.933892 2.574146 2.602533 5.817145 4.981780 41 H 8.296690 5.180789 2.588293 4.749393 5.414542 42 H 5.646873 2.978796 5.845194 4.862389 2.124133 43 H 2.443595 6.793187 11.058125 6.062231 6.581108 44 H 7.928720 5.984983 6.573570 4.656926 3.121042 45 H 4.426276 8.665304 12.604254 6.936548 7.929286 46 H 4.887395 7.431210 10.068744 3.950057 6.183723 47 H 6.765476 10.820591 14.446828 8.406785 9.665288 48 H 7.096330 9.881703 12.314811 6.193510 8.313698 6 7 8 9 10 6 N 0.000000 7 N 5.195058 0.000000 8 N 7.018128 2.251947 0.000000 9 N 7.587458 10.892983 12.978419 0.000000 10 C 3.201735 2.956232 4.401334 10.330084 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566785 2.419629 3.593833 10.407326 1.543437 13 C 4.633337 3.283984 4.146961 11.748532 1.526392 14 C 2.979847 5.376046 6.881347 10.007312 2.538723 15 C 1.294515 4.923087 6.452623 8.843354 2.525520 16 C 5.501968 4.074039 4.241504 12.865182 2.558288 17 C 5.432592 3.606498 4.522700 12.103267 2.540017 18 C 1.375469 6.055692 7.805599 6.845281 4.386286 19 C 6.824039 4.961758 4.702991 14.149124 3.846348 20 C 6.767493 4.573741 4.959382 13.448225 3.829149 21 C 6.072423 2.197268 1.320270 12.451676 3.520101 22 C 2.308807 6.449260 7.896595 7.754568 4.738719 23 C 7.343769 5.146055 5.023724 14.388303 4.310676 24 C 2.447195 6.821765 8.732782 5.378979 5.498719 25 C 6.500379 1.320424 1.351861 12.040600 4.057647 26 C 3.733094 7.961536 9.779843 4.820116 6.771603 27 C 2.817655 6.710268 8.804873 4.821594 5.576636 28 C 4.863266 8.853776 10.760767 3.501609 7.872566 29 C 4.198955 7.743302 9.879749 3.502704 6.867443 30 C 5.053798 8.759884 10.810706 2.586403 7.918550 31 C 6.446538 9.910033 11.986104 1.159346 9.237343 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002793 2.713713 4.197051 9.435452 2.149535 34 H 3.964456 3.294982 3.911354 11.009373 2.193958 35 H 2.723036 5.313473 7.082263 9.197554 2.807677 36 H 4.011497 5.450426 6.766845 10.951500 2.749290 37 H 3.221710 6.383482 7.831530 10.053558 3.485251 38 H 3.782015 2.024133 4.125288 9.690146 1.926923 39 H 5.189279 3.556978 4.898062 11.383633 2.705870 40 H 7.565893 5.763477 5.182591 15.000279 4.704877 41 H 7.498186 5.183084 5.600938 13.838243 4.699006 42 H 6.375163 3.221530 2.147717 13.011196 3.913947 43 H 3.347980 7.278389 8.620435 7.726030 5.746738 44 H 7.231685 2.096506 2.143625 12.286327 4.891619 45 H 4.093635 8.313252 9.966587 5.620303 7.049260 46 H 2.434545 6.011892 8.165562 5.639197 4.812450 47 H 5.827075 9.776207 11.615176 3.481898 8.842567 48 H 4.825738 7.930247 10.131853 3.483993 7.206233 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524717 0.000000 14 C 1.526030 3.889663 3.057471 0.000000 15 C 1.499933 2.872478 3.846686 2.481307 0.000000 16 C 3.167765 3.064630 1.389799 3.847730 4.481989 17 C 3.535405 3.650808 1.392152 3.571229 4.869758 18 C 3.659336 4.389926 5.858015 4.258081 2.213695 19 C 4.437490 4.369107 2.443040 4.858844 5.813935 20 C 4.709462 4.805664 2.431492 4.633051 6.124051 21 C 4.792732 2.523679 3.431082 5.994753 5.372748 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528316 6.988337 5.287362 3.573093 25 C 5.581921 3.463106 3.999901 6.490966 6.154761 26 C 6.146773 6.635931 8.274187 6.575667 4.716041 27 C 5.187959 5.823531 7.003841 5.292647 4.105377 28 C 7.332087 7.776346 9.373394 7.633560 5.959292 29 C 6.545844 7.093329 8.268700 6.555593 5.487096 30 C 7.507949 7.980790 9.375663 7.629135 6.285989 31 C 8.879507 9.308917 10.672545 8.926941 7.694596 32 H 1.090641 2.805693 2.628630 2.154152 2.109415 33 H 2.845980 1.088594 3.443569 4.164085 2.621316 34 H 2.715226 1.085615 2.893402 4.194193 3.008213 35 H 2.151778 4.155430 3.522561 1.086930 2.716070 36 H 2.163931 4.222448 2.682628 1.088726 3.431711 37 H 2.158014 4.687442 3.996378 1.088487 2.727813 38 H 3.216872 2.425019 2.681649 3.752025 3.734431 39 H 3.712562 3.898032 2.124242 3.552348 4.882937 40 H 5.155583 5.039707 3.415712 5.651993 6.463823 41 H 5.584109 5.719302 3.413945 5.321587 6.972914 42 H 4.942928 2.859629 3.754562 6.230481 5.511271 43 H 4.934082 5.325251 7.128365 5.814115 3.485650 44 H 6.436582 4.442721 4.782295 7.211630 7.009795 45 H 6.334681 6.778856 8.536784 6.902063 4.844271 46 H 4.531229 5.256191 6.165960 4.509256 3.695567 47 H 8.270660 8.661518 10.351786 8.615401 6.853902 48 H 7.004954 7.550460 8.521535 6.865103 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742104 0.000000 19 C 1.380240 2.780109 7.969036 0.000000 20 C 2.748865 1.388033 8.079567 2.420570 0.000000 21 C 3.406306 4.185162 6.825084 4.135133 4.807208 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592984 1.383376 1.382161 24 C 7.881475 7.711517 1.466544 9.225512 9.080093 25 C 4.523838 4.143234 7.337650 5.119459 4.774755 26 C 9.087279 9.062016 2.503306 10.448241 10.429216 27 C 8.078023 7.488781 2.473294 9.367081 8.854566 28 C 10.277139 10.048694 3.768773 11.628333 11.426187 29 C 9.392938 8.650088 3.749522 10.663401 10.002952 30 C 10.419192 9.869280 4.258907 11.731129 11.237926 31 C 11.761271 11.082836 5.685944 13.057204 12.439428 32 H 2.761575 3.824066 4.306196 3.977799 4.789458 33 H 4.117274 4.454049 3.617697 5.440107 5.704797 34 H 2.947994 4.202082 4.637322 4.235025 5.204264 35 H 4.566874 3.786226 4.039129 5.583881 4.947052 36 H 3.394639 2.931278 5.316824 4.169749 3.784816 37 H 4.567999 4.564958 4.303035 5.521077 5.514576 38 H 3.952276 2.851347 4.887866 4.999289 4.159760 39 H 3.342426 1.079659 6.515754 3.859713 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345664 4.694973 7.053597 4.010645 5.209786 43 H 7.539527 8.249237 2.209788 8.884446 9.510189 44 H 5.392091 4.657546 8.076728 5.859173 5.171162 45 H 9.207907 9.452207 2.733508 10.575126 10.796874 46 H 7.318984 6.535661 2.657483 8.560249 7.886872 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732090 8.733726 4.614227 10.944541 10.048993 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762312 8.797956 0.000000 24 C 7.878630 2.532866 9.734284 0.000000 25 C 2.085930 7.652767 5.207254 8.105158 0.000000 26 C 8.906063 3.021461 11.032092 1.398743 9.206077 27 C 8.104502 3.763970 9.682252 1.398495 7.992049 28 C 9.983169 4.400939 12.126410 2.417226 10.079501 29 C 9.272746 4.943523 10.907312 2.417659 8.979753 30 C 10.153801 5.204282 12.074628 2.792577 9.980337 31 C 11.406289 6.607971 13.338721 4.219634 11.089721 32 H 4.768568 4.223066 4.824139 5.677384 5.909248 33 H 3.240417 3.776878 6.089428 4.642069 3.879259 34 H 2.643290 4.396713 5.189313 5.919781 4.126103 35 H 6.313302 4.840964 5.711881 4.818358 6.491336 36 H 5.974597 5.788531 4.304071 6.340340 6.423940 37 H 6.864766 4.694062 5.912761 5.331792 7.509858 38 H 3.744710 5.587401 5.047727 5.585491 3.223575 39 H 4.672178 7.181950 3.363874 7.314778 4.223436 40 H 4.584991 8.497382 2.156068 9.953557 5.815341 41 H 5.640006 9.352900 2.136455 9.738880 5.285535 42 H 1.077141 6.814437 4.892909 8.220929 3.142381 43 H 7.503659 1.076251 9.764927 2.938961 8.436297 44 H 3.126614 8.501050 5.733562 8.715873 1.076988 45 H 9.008578 2.724169 11.278818 2.156087 9.527830 46 H 7.515412 4.023437 8.777911 2.138731 7.299431 47 H 10.822125 5.060439 13.114496 3.397067 10.976554 48 H 9.635830 5.881504 11.055463 3.397677 9.127426 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799906 6.114934 8.060057 7.489067 8.365823 33 H 5.695716 4.976611 6.799555 6.207731 7.024855 34 H 6.917458 6.425342 8.151067 7.736803 8.517320 35 H 6.166100 4.570922 7.090857 5.750980 6.917329 36 H 7.647265 6.265129 8.686714 7.492889 8.623337 37 H 6.512491 5.468098 7.586733 6.707415 7.675670 38 H 6.887035 5.273286 7.747557 6.349572 7.517253 39 H 8.693801 6.914047 9.572512 7.983140 9.260673 40 H 11.119435 10.201015 12.348094 11.524700 12.538560 41 H 11.113132 9.380842 12.035432 10.449446 11.737705 42 H 9.182985 8.602617 10.339698 9.826481 10.637138 43 H 2.913315 4.307054 4.246293 5.305730 5.284606 44 H 9.819658 8.462307 10.591228 9.341242 10.375270 45 H 1.080781 3.393615 2.125946 3.862859 3.379236 46 H 3.382498 1.079708 3.861631 2.142075 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341816 3.322683 0.000000 34 H 9.886268 2.565248 1.773227 0.000000 35 H 8.152811 3.051509 4.234179 4.681993 0.000000 36 H 9.891992 2.505140 4.715656 4.516767 1.771068 37 H 8.973400 2.479924 4.891435 4.823013 1.768440 38 H 8.688055 4.021711 2.538035 3.479888 3.448048 39 H 10.405990 4.269862 4.487346 4.652015 3.446343 40 H 13.891147 4.515127 6.118420 4.702039 6.468375 41 H 12.874700 5.757682 6.553064 6.206229 5.492566 42 H 11.936039 4.685964 3.633564 2.541749 6.704955 43 H 6.618126 5.157122 4.593340 5.157136 5.899021 44 H 11.396630 6.843618 4.766001 5.174035 7.100792 45 H 4.570970 6.836615 5.865799 6.895552 6.650231 46 H 4.586520 5.539871 4.525031 5.958816 3.686459 47 H 2.666466 8.938915 7.668180 8.969830 8.116810 48 H 2.667200 8.010815 6.718917 8.293393 5.949788 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929471 4.789103 0.000000 39 H 3.046416 4.599170 2.390646 0.000000 40 H 4.994799 6.192349 5.970178 4.938494 0.000000 41 H 4.430767 6.196509 4.715908 2.495081 4.285202 42 H 6.209644 6.989637 4.556373 5.338330 4.225053 43 H 6.830803 5.667532 6.562426 8.233628 9.334853 44 H 7.100680 8.264438 3.741266 4.581367 6.583577 45 H 7.981707 6.759231 7.385317 9.195607 11.159093 46 H 5.409095 4.818914 4.404825 5.906574 9.444305 47 H 9.681148 8.514769 8.760334 10.623424 13.249252 48 H 7.713984 7.088225 6.465826 7.962794 11.861802 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391717 7.460990 0.000000 44 H 5.482542 4.154861 9.288138 0.000000 45 H 11.553768 9.165537 2.252266 10.218921 0.000000 46 H 8.366625 8.073731 4.772873 7.742234 4.281011 47 H 13.082165 11.133665 4.696162 11.496042 2.449881 48 H 10.389619 10.275776 6.323412 9.379349 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896758 0.0622116 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2932360566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2534120154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000508 -0.000003500 -0.000002416 2 9 0.000000333 -0.000003663 -0.000000876 3 9 -0.000000044 -0.000000333 -0.000001045 4 8 -0.000000247 0.000001834 0.000000385 5 7 -0.000000915 -0.000001920 0.000003136 6 7 0.000000456 0.000000045 -0.000001247 7 7 -0.000000971 -0.000000023 0.000004000 8 7 -0.000001055 -0.000002230 0.000005179 9 7 -0.000000647 0.000005495 0.000000935 10 6 -0.000000321 -0.000000853 0.000000387 11 6 0.000000587 -0.000000616 -0.000002138 12 6 -0.000000123 -0.000002257 0.000001405 13 6 0.000000272 -0.000000242 -0.000000731 14 6 0.000000779 0.000001162 -0.000003103 15 6 0.000000561 -0.000000983 -0.000001609 16 6 0.000000515 -0.000001849 -0.000000697 17 6 0.000000090 0.000001361 0.000000143 18 6 0.000000376 -0.000000446 -0.000001367 19 6 -0.000000279 -0.000002105 -0.000001254 20 6 -0.000000044 0.000001352 -0.000000236 21 6 -0.000000546 -0.000003366 0.000003441 22 6 0.000000439 -0.000002561 -0.000001500 23 6 0.000000736 -0.000000218 -0.000000414 24 6 0.000000150 0.000000657 -0.000000995 25 6 -0.000001409 -0.000000852 0.000005188 26 6 0.000000230 0.000000028 -0.000001029 27 6 -0.000000108 0.000002577 -0.000000074 28 6 -0.000000160 0.000001232 -0.000000553 29 6 0.000000103 0.000003845 0.000000261 30 6 -0.000000203 0.000003235 0.000000043 31 6 0.000000186 0.000004288 0.000000429 32 1 0.000000747 -0.000002016 -0.000002507 33 1 -0.000000338 -0.000001721 0.000001573 34 1 -0.000000120 -0.000003342 0.000000836 35 1 0.000000545 0.000002337 -0.000002715 36 1 0.000000730 0.000001301 -0.000003496 37 1 0.000001157 0.000000740 -0.000004704 38 1 -0.000000417 0.000001499 0.000001904 39 1 -0.000000176 0.000002587 0.000000313 40 1 0.000000528 -0.000003334 -0.000001294 41 1 -0.000000098 0.000002693 0.000000052 42 1 -0.000000763 -0.000004503 0.000003128 43 1 0.000000505 -0.000003415 -0.000001636 44 1 -0.000001654 0.000000404 0.000006407 45 1 0.000000324 -0.000001501 -0.000001144 46 1 -0.000000069 0.000003121 -0.000000376 47 1 0.000000111 0.000000703 -0.000000426 48 1 -0.000000263 0.000005352 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001944 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 0.000000094 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= -2.00D-11 DEPred=-5.13D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.00651846D-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: 0.58879 0.41121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003018 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87185 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 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0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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 0.000030 0.000004 NO Predicted change in Energy=-2.389223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575588 2.602846 2 9 0 -3.555523 -0.939207 1.736261 3 9 0 -6.925955 -0.954093 -1.501486 4 8 0 -0.782204 0.310144 -1.217505 5 7 0 -2.177671 1.986194 0.806241 6 7 0 1.561676 -1.046287 0.238709 7 7 0 -1.968583 2.726228 -0.303379 8 7 0 -3.789741 3.459417 0.799836 9 7 0 8.652816 0.785372 -1.743778 10 6 0 -1.501967 -0.187017 -0.117406 11 6 0 -0.865043 -1.549571 0.272170 12 6 0 -1.372001 0.812381 1.051571 13 6 0 -2.968245 -0.396565 -0.486172 14 6 0 -0.773322 -2.476909 -0.936299 15 6 0 0.490032 -1.368818 0.889341 16 6 0 -3.929121 -0.765152 0.447853 17 6 0 -3.408109 -0.224606 -1.795767 18 6 0 2.653997 -0.937598 1.067523 19 6 0 -5.261121 -0.958820 0.142347 20 6 0 -4.735912 -0.409043 -2.155709 21 6 0 -3.272576 2.426759 1.439581 22 6 0 2.394062 -1.187715 2.387597 23 6 0 -5.639506 -0.773208 -1.175265 24 6 0 3.949912 -0.572971 0.485799 25 6 0 -2.960314 3.596860 -0.258789 26 6 0 5.119907 -0.547955 1.251939 27 6 0 4.023277 -0.240691 -0.870665 28 6 0 6.329637 -0.198263 0.684508 29 6 0 5.228545 0.109718 -1.449170 30 6 0 6.390551 0.133359 -0.673023 31 6 0 7.638646 0.493270 -1.263969 32 1 0 -1.521597 -1.989185 1.023951 33 1 0 -0.327895 1.109796 1.131724 34 1 0 -1.694876 0.379519 1.993347 35 1 0 -0.095314 -2.053738 -1.672947 36 1 0 -1.753102 -2.610040 -1.391967 37 1 0 -0.396275 -3.451818 -0.632670 38 1 0 -1.016353 1.248823 -1.307187 39 1 0 -2.679269 0.054721 -2.541711 40 1 0 -5.972493 -1.239954 0.903172 41 1 0 -5.070488 -0.274781 -3.173320 42 1 0 -3.641633 1.975382 2.345279 43 1 0 3.068412 -1.165618 3.226095 44 1 0 -3.080723 4.355182 -1.014007 45 1 0 5.090450 -0.809611 2.300155 46 1 0 3.118794 -0.260852 -1.459963 47 1 0 7.229057 -0.182730 1.282658 48 1 0 5.277285 0.366091 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524672 4.239919 6.278902 0.000000 5 N 4.943226 3.364727 6.042937 2.975235 0.000000 6 N 2.557740 5.332903 8.664678 3.074774 4.847757 7 N 5.856293 4.484855 6.289337 2.842637 1.350046 8 N 7.009566 4.503293 5.883111 4.799257 2.183849 9 N 9.330413 12.811261 15.677453 9.461629 11.191247 10 C 3.789581 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546213 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153041 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979311 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311113 5.653481 19 C 6.516563 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588562 21 C 5.786585 3.390842 5.781627 4.212140 1.339416 22 C 1.711089 5.990289 10.101597 5.032793 5.785770 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617700 11.062506 5.106277 6.648254 25 C 6.974698 4.991033 6.162936 4.057808 2.083522 26 C 4.695919 8.697743 12.363214 6.455184 7.737907 27 C 4.961598 8.045011 10.990567 4.849368 6.798734 28 C 6.066681 9.968529 13.455875 7.379324 8.784131 29 C 6.276376 9.402504 12.201078 6.018550 7.966183 30 C 6.750103 10.289774 13.386495 7.195564 8.890200 31 C 8.173335 11.677448 14.638267 8.422969 10.142715 32 H 2.790244 2.397226 6.054447 3.295108 4.035030 33 H 3.243306 3.870589 7.397826 2.522840 2.072603 34 H 3.182724 2.295025 6.430907 3.338766 2.055168 35 H 4.383063 4.983766 6.920713 2.503434 5.177222 36 H 4.821984 3.978218 5.432547 3.082297 5.112509 37 H 3.909383 4.680374 7.044870 3.826660 5.900493 38 H 5.133771 4.527410 6.309832 0.971590 2.521697 39 H 6.389511 4.478478 4.487106 2.327577 3.897559 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414545 42 H 5.646889 2.978783 5.845185 4.862385 2.124133 43 H 2.443595 6.793187 11.058125 6.062236 6.581109 44 H 7.928735 5.984978 6.573572 4.656923 3.121043 45 H 4.426278 8.665311 12.604258 6.936559 7.929305 46 H 4.887392 7.431186 10.068728 3.950014 6.183643 47 H 6.765478 10.820591 14.446827 8.406786 9.665285 48 H 7.096328 9.881679 12.314793 6.193472 8.313617 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892924 12.978355 0.000000 10 C 3.201729 2.956233 4.401333 10.330065 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566770 2.419630 3.593833 10.407289 1.543436 13 C 4.633333 3.283987 4.146959 11.748515 1.526391 14 C 2.979855 5.376046 6.881345 10.007326 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074039 4.241498 12.865167 2.558287 17 C 5.432588 3.606505 4.522701 12.103250 2.540017 18 C 1.375469 6.055679 7.805585 6.845281 4.386282 19 C 6.824038 4.961759 4.702985 14.149110 3.846347 20 C 6.767490 4.573747 4.959382 13.448210 3.829148 21 C 6.072408 2.197268 1.320271 12.451623 3.520098 22 C 2.308807 6.449261 7.896597 7.754569 4.738721 23 C 7.343767 5.146058 5.023721 14.388289 4.310675 24 C 2.447194 6.821737 8.732755 5.378979 5.498709 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733092 7.961531 9.779839 4.820118 6.771602 27 C 2.817654 6.710202 8.804807 4.821594 5.576612 28 C 4.863264 8.853758 10.760750 3.501610 7.872561 29 C 4.198954 7.743230 9.879676 3.502704 6.867419 30 C 5.053796 8.759836 10.810658 2.586403 7.918535 31 C 6.446537 9.909979 11.986047 1.159346 9.237326 32 H 3.318468 4.919016 5.906096 10.903081 2.133281 33 H 3.002773 2.713712 4.197052 9.435409 2.149534 34 H 3.964443 3.294982 3.911355 11.009339 2.193959 35 H 2.723050 5.313466 7.082254 9.197573 2.807672 36 H 4.011506 5.450433 6.766847 10.951517 2.749293 37 H 3.221716 6.383482 7.831530 10.053576 3.485251 38 H 3.782004 2.024129 4.125283 9.690110 1.926924 39 H 5.189274 3.556987 4.898065 11.383615 2.705870 40 H 7.565891 5.763476 5.182583 15.000265 4.704876 41 H 7.498183 5.183091 5.600939 13.838229 4.699006 42 H 6.375151 3.221530 2.147717 13.011149 3.913945 43 H 3.347980 7.278390 8.620437 7.726032 5.746740 44 H 7.231668 2.096506 2.143625 12.286254 4.891619 45 H 4.093632 8.313272 9.966611 5.620304 7.049268 46 H 2.434545 6.011800 8.165473 5.639197 4.812415 47 H 5.827072 9.776202 11.615174 3.481900 8.842566 48 H 4.825738 7.930151 10.131755 3.483992 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847734 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389914 5.858011 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858849 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431078 5.994750 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528296 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635927 8.274185 6.575667 4.716040 27 C 5.187958 5.823485 7.003821 5.292669 4.105376 28 C 7.332085 7.776334 9.373389 7.633562 5.959291 29 C 6.545843 7.093282 8.268679 6.555615 5.487095 30 C 7.507948 7.980759 9.375649 7.629148 6.285988 31 C 8.879507 9.308883 10.672530 8.926955 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008211 35 H 2.151777 4.155426 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682632 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752026 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882934 40 H 5.155586 5.039705 3.415712 5.651998 6.463824 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942927 2.859630 3.754557 6.230478 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334679 6.778871 8.536790 6.902053 4.844270 46 H 4.531229 5.256127 6.165933 4.509290 3.695566 47 H 8.270659 8.661515 10.351785 8.615399 6.853901 48 H 7.004953 7.550399 8.521508 6.865132 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185161 6.825072 4.135126 4.807206 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711510 1.466544 9.225507 9.080087 25 C 4.523835 4.143238 7.337637 5.119457 4.774758 26 C 9.087278 9.062015 2.503306 10.448241 10.429215 27 C 8.078006 7.488763 2.473293 9.367067 8.854551 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392920 8.650069 3.749522 10.663386 10.002935 30 C 10.419180 9.869267 4.258907 11.731119 11.237915 31 C 11.761258 11.082822 5.685944 13.057192 12.439415 32 H 2.761579 3.824065 4.306196 3.977803 4.789457 33 H 4.117273 4.454048 3.617683 5.440106 5.704796 34 H 2.947995 4.202085 4.637311 4.235027 5.204267 35 H 4.566872 3.786214 4.039141 5.583878 4.947042 36 H 3.394644 2.931280 5.316830 4.169754 3.784818 37 H 4.568009 4.564958 4.303036 5.521089 5.514578 38 H 3.952275 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694969 7.053587 4.010634 5.209781 43 H 7.539527 8.249238 2.209788 8.884446 9.510189 44 H 5.392090 4.657551 8.076714 5.859172 5.171168 45 H 9.207913 9.452211 2.733507 10.575132 10.796877 46 H 7.318960 6.535636 2.657482 8.560229 7.886851 47 H 11.204511 11.073742 4.641905 12.566112 12.451268 48 H 9.732065 8.733700 4.614226 10.944520 10.048971 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878605 2.532867 9.734279 0.000000 25 C 2.085930 7.652768 5.207254 8.105130 0.000000 26 C 8.906060 3.021463 11.032090 1.398743 9.206072 27 C 8.104443 3.763969 9.682239 1.398494 7.991980 28 C 9.983155 4.400941 12.126406 2.417226 10.079482 29 C 9.272682 4.943522 10.907297 2.417659 8.979676 30 C 10.153758 5.204282 12.074618 2.792578 9.980286 31 C 11.406241 6.607972 13.338709 4.219634 11.089662 32 H 4.768567 4.223064 4.824140 5.677384 5.909249 33 H 3.240419 3.776880 6.089427 4.642043 3.879259 34 H 2.643291 4.396711 5.189315 5.919761 4.126104 35 H 6.313293 4.840971 5.711874 4.818373 6.491327 36 H 5.974597 5.788530 4.304074 6.340349 6.423945 37 H 6.864765 4.694055 5.912769 5.331799 7.509857 38 H 3.744705 5.587404 5.047728 5.585475 3.223570 39 H 4.672180 7.181950 3.363874 7.314770 4.223443 40 H 4.584982 8.497381 2.156068 9.953552 5.815337 41 H 5.640005 9.352901 2.136455 9.738875 5.285540 42 H 1.077141 6.814440 4.892900 8.220908 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436300 44 H 3.126614 8.501052 5.733564 8.715844 1.076988 45 H 9.008600 2.724173 11.278822 2.156087 9.527853 46 H 7.515332 4.023435 8.777892 2.138731 7.299337 47 H 10.822124 5.060441 13.114495 3.397067 10.976550 48 H 9.635745 5.881503 11.055443 3.397677 9.127323 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695712 4.976553 6.799541 6.207673 7.024817 34 H 6.917453 6.425302 8.151055 7.736761 8.517292 35 H 6.166106 4.570951 7.090866 5.751008 6.917347 36 H 7.647266 6.265152 8.686719 7.492913 8.623352 37 H 6.512483 5.468127 7.586730 6.707445 7.675685 38 H 6.887033 5.273242 7.747547 6.349525 7.517224 39 H 8.693799 6.914028 9.572506 7.983119 9.260660 40 H 11.119434 10.201002 12.348090 11.524685 12.538550 41 H 11.113131 9.380829 12.035429 10.449431 11.737695 42 H 9.182985 8.602565 10.339687 9.826424 10.637101 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819653 8.462235 10.591208 9.341160 10.375215 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341776 3.322683 0.000000 34 H 9.886237 2.565251 1.773227 0.000000 35 H 8.152831 3.051509 4.234173 4.681992 0.000000 36 H 9.892009 2.505137 4.715656 4.516770 1.771068 37 H 8.973417 2.479927 4.891430 4.823015 1.768440 38 H 8.688022 4.021712 2.538029 3.479887 3.448043 39 H 10.405975 4.269859 4.487346 4.652018 3.446327 40 H 13.891136 4.515131 6.118418 4.702040 6.468374 41 H 12.874688 5.757681 6.553064 6.206232 5.492555 42 H 11.935997 4.685964 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593343 5.157134 5.899028 44 H 11.396566 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836612 5.865817 6.895564 6.650229 46 H 4.586521 5.539873 4.524951 5.958762 3.686501 47 H 2.666467 8.938913 7.668176 8.969826 8.116815 48 H 2.667200 8.010817 6.718844 8.293340 5.949823 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046416 4.599165 2.390652 0.000000 40 H 4.994803 6.192363 5.970177 4.938494 0.000000 41 H 4.430768 6.196510 4.715912 2.495081 4.285203 42 H 6.209643 6.989638 4.556369 5.338329 4.225040 43 H 6.830801 5.667525 6.562429 8.233629 9.334852 44 H 7.100687 8.264438 3.741263 4.581376 6.583574 45 H 7.981698 6.759206 7.385330 9.195611 11.159097 46 H 5.409129 4.818961 4.404758 5.906547 9.444286 47 H 9.681148 8.514758 8.760333 10.623422 13.249251 48 H 7.714016 7.088268 6.465763 7.962767 11.861782 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391718 7.460994 0.000000 44 H 5.482550 4.154861 9.288141 0.000000 45 H 11.553771 9.165560 2.252275 10.218944 0.000000 46 H 8.366607 8.073660 4.772869 7.742135 4.281011 47 H 13.082164 11.133666 4.696167 11.496038 2.449882 48 H 10.389599 10.275701 6.323410 9.379237 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942223254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543982744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1529 429. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000623 -0.000003383 -0.000002124 2 9 0.000000373 -0.000003665 -0.000001011 3 9 0.000000212 -0.000000299 -0.000000908 4 8 -0.000000212 0.000001472 0.000000596 5 7 -0.000000738 -0.000001811 0.000002957 6 7 0.000000393 0.000000174 -0.000001423 7 7 -0.000001018 -0.000000192 0.000004024 8 7 -0.000001321 -0.000002463 0.000005249 9 7 -0.000000423 0.000005410 0.000000897 10 6 0.000000031 -0.000000366 -0.000000030 11 6 0.000000519 -0.000000701 -0.000002059 12 6 -0.000000265 -0.000002027 0.000001366 13 6 0.000000103 -0.000000340 -0.000000352 14 6 0.000000785 0.000001061 -0.000003294 15 6 0.000000446 -0.000001068 -0.000001722 16 6 0.000000302 -0.000001985 -0.000000725 17 6 -0.000000042 0.000001344 -0.000000035 18 6 0.000000354 -0.000000541 -0.000001287 19 6 0.000000242 -0.000002044 -0.000000977 20 6 0.000000051 0.000001388 -0.000000232 21 6 -0.000000797 -0.000003155 0.000003735 22 6 0.000000461 -0.000002541 -0.000001605 23 6 0.000000198 -0.000000292 -0.000000736 24 6 0.000000232 0.000000686 -0.000000814 25 6 -0.000001082 -0.000000775 0.000005248 26 6 0.000000136 0.000000016 -0.000000856 27 6 -0.000000028 0.000002578 -0.000000297 28 6 0.000000005 0.000001201 -0.000000270 29 6 -0.000000210 0.000003825 0.000000006 30 6 -0.000000165 0.000003149 0.000000066 31 6 -0.000000048 0.000004472 0.000000421 32 1 0.000000685 -0.000001976 -0.000002560 33 1 -0.000000377 -0.000001703 0.000001696 34 1 -0.000000087 -0.000003374 0.000000761 35 1 0.000000591 0.000002310 -0.000002721 36 1 0.000000800 0.000001339 -0.000003450 37 1 0.000001133 0.000000746 -0.000004679 38 1 -0.000000514 0.000001463 0.000001948 39 1 -0.000000175 0.000002631 0.000000345 40 1 0.000000432 -0.000003344 -0.000001332 41 1 -0.000000075 0.000002695 -0.000000012 42 1 -0.000000627 -0.000004538 0.000003063 43 1 0.000000498 -0.000003466 -0.000001634 44 1 -0.000001614 0.000000385 0.000006367 45 1 0.000000350 -0.000001449 -0.000001230 46 1 0.000000000 0.000003116 -0.000000366 47 1 0.000000115 0.000000718 -0.000000416 48 1 -0.000000248 0.000005319 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001936 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 0.000000029 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= -1.91D-11 DEPred=-2.39D-11 R= 7.99D-01 Trust test= 7.99D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.32102238D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13166 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.133292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575566 2.602843 2 9 0 -3.555524 -0.939226 1.736254 3 9 0 -6.925951 -0.954103 -1.501497 4 8 0 -0.782207 0.310163 -1.217498 5 7 0 -2.177687 1.986194 0.806256 6 7 0 1.561680 -1.046281 0.238704 7 7 0 -1.968602 2.726235 -0.303359 8 7 0 -3.789764 3.459409 0.799860 9 7 0 8.652835 0.785325 -1.743784 10 6 0 -1.501969 -0.187008 -0.117404 11 6 0 -0.865039 -1.549561 0.272165 12 6 0 -1.372011 0.812384 1.051580 13 6 0 -2.968246 -0.396561 -0.486174 14 6 0 -0.773315 -2.476892 -0.936310 15 6 0 0.490035 -1.368806 0.889336 16 6 0 -3.929121 -0.765162 0.447847 17 6 0 -3.408109 -0.224592 -1.795767 18 6 0 2.654001 -0.937589 1.067519 19 6 0 -5.261119 -0.958835 0.142337 20 6 0 -4.735911 -0.409034 -2.155712 21 6 0 -3.272595 2.426750 1.439598 22 6 0 2.394063 -1.187697 2.387594 23 6 0 -5.639504 -0.773213 -1.175273 24 6 0 3.949918 -0.572970 0.485795 25 6 0 -2.960337 3.596862 -0.258764 26 6 0 5.119905 -0.547918 1.251945 27 6 0 4.023294 -0.240738 -0.870680 28 6 0 6.329638 -0.198237 0.684514 29 6 0 5.228565 0.109660 -1.449186 30 6 0 6.390563 0.133337 -0.673028 31 6 0 7.638661 0.493234 -1.263974 32 1 0 -1.521592 -1.989182 1.023942 33 1 0 -0.327907 1.109804 1.131739 34 1 0 -1.694886 0.379513 1.993352 35 1 0 -0.095306 -2.053715 -1.672954 36 1 0 -1.753093 -2.610023 -1.391980 37 1 0 -0.396266 -3.451802 -0.632686 38 1 0 -1.016360 1.248841 -1.307175 39 1 0 -2.679270 0.054746 -2.541708 40 1 0 -5.972490 -1.239980 0.903159 41 1 0 -5.070486 -0.274764 -3.173323 42 1 0 -3.641650 1.975366 2.345294 43 1 0 3.068412 -1.165598 3.226093 44 1 0 -3.080750 4.355188 -1.013978 45 1 0 5.090439 -0.809533 2.300171 46 1 0 3.118817 -0.260926 -1.459987 47 1 0 7.229052 -0.182676 1.282672 48 1 0 5.277313 0.365995 -2.497588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524664 4.239919 6.278903 0.000000 5 N 4.943213 3.364731 6.042936 2.975236 0.000000 6 N 2.557741 5.332907 8.664680 3.074779 4.847771 7 N 5.856280 4.484858 6.289335 2.842638 1.350046 8 N 7.009553 4.503298 5.883112 4.799259 2.183849 9 N 9.330414 12.811275 15.677465 9.461647 11.191292 10 C 3.789574 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343114 2.384225 3.809181 12 C 3.546201 2.881778 6.362777 2.397668 1.444690 13 C 4.969316 2.361899 4.123732 2.411029 2.823628 14 C 3.953806 4.153035 6.363431 2.801217 4.992788 15 C 1.744155 4.155521 7.802878 2.979310 4.287152 16 C 5.207228 1.352726 3.580032 3.719243 3.281148 17 C 6.196123 3.606606 3.604718 2.741482 3.629330 18 C 2.534165 6.245431 9.918447 4.311115 5.653492 19 C 6.516561 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349761 4.126653 4.588560 21 C 5.786572 3.390848 5.781628 4.212142 1.339416 22 C 1.711089 5.990289 10.101597 5.032788 5.785768 23 C 7.458875 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617706 11.062510 5.106284 6.648275 25 C 6.974684 4.991037 6.162935 4.057810 2.083522 26 C 4.695918 8.697743 12.363214 6.455182 7.737907 27 C 4.961600 8.045028 10.990577 4.849393 6.798787 28 C 6.066680 9.968533 13.455877 7.379327 8.784142 29 C 6.276378 9.402521 12.201090 6.018576 7.966239 30 C 6.750103 10.289785 13.386502 7.195578 8.890235 31 C 8.173336 11.677461 14.638277 8.422986 10.142755 32 H 2.790246 2.397222 6.054447 3.295108 4.035029 33 H 3.243290 3.870590 7.397826 2.522841 2.072603 34 H 3.182713 2.295026 6.430905 3.338766 2.055168 35 H 4.383066 4.983763 6.920712 2.503436 5.177225 36 H 4.821989 3.978212 5.432543 3.082296 5.112507 37 H 3.909395 4.680366 7.044865 3.826661 5.900493 38 H 5.133761 4.527411 6.309833 0.971590 2.521698 39 H 6.389508 4.478478 4.487106 2.327578 3.897556 40 H 6.933892 2.574146 2.602534 5.817145 4.981779 41 H 8.296690 5.180789 2.588292 4.749392 5.414542 42 H 5.646877 2.978791 5.845188 4.862387 2.124133 43 H 2.443595 6.793187 11.058125 6.062230 6.581106 44 H 7.928721 5.984982 6.573570 4.656925 3.121042 45 H 4.426276 8.665305 12.604254 6.936547 7.929284 46 H 4.887395 7.431209 10.068743 3.950054 6.183717 47 H 6.765476 10.820591 14.446827 8.406784 9.665284 48 H 7.096330 9.881702 12.314809 6.193507 8.313691 6 7 8 9 10 6 N 0.000000 7 N 5.195055 0.000000 8 N 7.018126 2.251947 0.000000 9 N 7.587458 10.892974 12.978410 0.000000 10 C 3.201735 2.956233 4.401333 10.330082 0.000000 11 C 2.478584 4.453258 5.824282 10.005283 1.553703 12 C 3.566784 2.419629 3.593833 10.407321 1.543436 13 C 4.633337 3.283986 4.146960 11.748530 1.526391 14 C 2.979849 5.376046 6.881346 10.007316 2.538722 15 C 1.294515 4.923086 6.452623 8.843354 2.525520 16 C 5.501969 4.074039 4.241501 12.865181 2.558288 17 C 5.432591 3.606500 4.522698 12.103265 2.540017 18 C 1.375469 6.055689 7.805596 6.845281 4.386285 19 C 6.824040 4.961759 4.702988 14.149123 3.846348 20 C 6.767493 4.573743 4.959380 13.448223 3.829148 21 C 6.072421 2.197269 1.320270 12.451670 3.520100 22 C 2.308807 6.449258 7.896594 7.754569 4.738719 23 C 7.343769 5.146057 5.023721 14.388301 4.310675 24 C 2.447194 6.821759 8.732777 5.378979 5.498717 25 C 6.500376 1.320424 1.351861 12.040590 4.057647 26 C 3.733094 7.961531 9.779839 4.820117 6.771601 27 C 2.817654 6.710261 8.804866 4.821594 5.576634 28 C 4.863266 8.853769 10.760761 3.501610 7.872565 29 C 4.198954 7.743294 9.879741 3.502704 6.867441 30 C 5.053798 8.759876 10.810700 2.586403 7.918549 31 C 6.446538 9.910024 11.986097 1.159346 9.237342 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002791 2.713712 4.197051 9.435447 2.149535 34 H 3.964455 3.294982 3.911355 11.009370 2.193959 35 H 2.723043 5.313469 7.082257 9.197562 2.807674 36 H 4.011501 5.450430 6.766845 10.951507 2.749292 37 H 3.221708 6.383482 7.831530 10.053557 3.485251 38 H 3.782013 2.024131 4.125285 9.690140 1.926924 39 H 5.189278 3.556981 4.898061 11.383630 2.705870 40 H 7.565893 5.763477 5.182588 15.000277 4.704876 41 H 7.498186 5.183086 5.600936 13.838241 4.699006 42 H 6.375164 3.221530 2.147717 13.011192 3.913946 43 H 3.347980 7.278386 8.620433 7.726031 5.746737 44 H 7.231682 2.096506 2.143625 12.286316 4.891619 45 H 4.093634 8.313248 9.966585 5.620304 7.049259 46 H 2.434544 6.011884 8.165555 5.639197 4.812448 47 H 5.827074 9.776201 11.615171 3.481899 8.842566 48 H 4.825738 7.930237 10.131844 3.483992 7.206231 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526030 3.889663 3.057470 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847730 4.481990 17 C 3.535405 3.650808 1.392152 3.571227 4.869757 18 C 3.659336 4.389924 5.858014 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858844 5.813936 20 C 4.709462 4.805664 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431080 5.994751 5.372747 22 C 3.902273 4.468620 6.135046 4.768924 2.429588 23 C 5.049090 5.067987 2.784304 5.161340 6.495274 24 C 4.917640 5.528313 6.988336 5.287365 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154760 26 C 6.146773 6.635928 8.274185 6.575670 4.716041 27 C 5.187959 5.823527 7.003839 5.292650 4.105377 28 C 7.332087 7.776342 9.373393 7.633563 5.959291 29 C 6.545844 7.093325 8.268698 6.555597 5.487096 30 C 7.507950 7.980786 9.375661 7.629139 6.285989 31 C 8.879508 9.308913 10.672544 8.926945 7.694596 32 H 1.090641 2.805692 2.628631 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164084 2.621316 34 H 2.715228 1.085615 2.893404 4.194194 3.008214 35 H 2.151778 4.155428 3.522555 1.086930 2.716074 36 H 2.163931 4.222449 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216872 2.425017 2.681650 3.752026 3.734430 39 H 3.712561 3.898033 2.124242 3.552345 4.882935 40 H 5.155584 5.039706 3.415712 5.651993 6.463824 41 H 5.584109 5.719302 3.413945 5.321586 6.972913 42 H 4.942928 2.859630 3.754559 6.230479 5.511272 43 H 4.934082 5.325249 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009794 45 H 6.334681 6.778854 8.536784 6.902065 4.844271 46 H 4.531229 5.256186 6.165958 4.509260 3.695567 47 H 8.270660 8.661515 10.351785 8.615404 6.853902 48 H 7.004954 7.550455 8.521533 6.865107 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742103 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185160 6.825082 4.135130 4.807205 22 C 6.627504 7.217567 1.368473 7.980937 8.490257 23 C 2.357964 2.380152 8.592983 1.383376 1.382161 24 C 7.881474 7.711515 1.466544 9.225511 9.080092 25 C 4.523837 4.143234 7.337647 5.119459 4.774755 26 C 9.087279 9.062015 2.503306 10.448241 10.429215 27 C 8.078022 7.488778 2.473294 9.367080 8.854564 28 C 10.277138 10.048692 3.768772 11.628333 11.426185 29 C 9.392937 8.650086 3.749522 10.663400 10.002949 30 C 10.419191 9.869278 4.258907 11.731128 11.237925 31 C 11.761270 11.082835 5.685944 13.057203 12.439426 32 H 2.761577 3.824067 4.306196 3.977801 4.789459 33 H 4.117274 4.454048 3.617695 5.440106 5.704796 34 H 2.947995 4.202083 4.637321 4.235026 5.204265 35 H 4.566870 3.786217 4.039136 5.583876 4.947044 36 H 3.394639 2.931280 5.316827 4.169748 3.784817 37 H 4.568003 4.564958 4.303033 5.521082 5.514578 38 H 3.952276 2.851349 4.887863 4.999290 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345659 4.694970 7.053597 4.010640 5.209782 43 H 7.539527 8.249236 2.209788 8.884446 9.510188 44 H 5.392091 4.657547 8.076724 5.859173 5.171163 45 H 9.207907 9.452206 2.733507 10.575127 10.796873 46 H 7.318983 6.535658 2.657483 8.560248 7.886870 47 H 11.204510 11.073741 4.641905 12.566112 12.451268 48 H 9.732088 8.733723 4.614227 10.944539 10.048990 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878626 2.532867 9.734283 0.000000 25 C 2.085930 7.652765 5.207253 8.105153 0.000000 26 C 8.906060 3.021461 11.032091 1.398743 9.206072 27 C 8.104497 3.763970 9.682251 1.398495 7.992041 28 C 9.983165 4.400939 12.126408 2.417226 10.079494 29 C 9.272740 4.943523 10.907310 2.417659 8.979744 30 C 10.153796 5.204282 12.074627 2.792578 9.980329 31 C 11.406284 6.607972 13.338720 4.219634 11.089713 32 H 4.768567 4.223065 4.824140 5.677384 5.909249 33 H 3.240418 3.776877 6.089427 4.642064 3.879259 34 H 2.643291 4.396712 5.189313 5.919778 4.126104 35 H 6.313296 4.840971 5.711874 4.818366 6.491330 36 H 5.974596 5.788531 4.304071 6.340344 6.423943 37 H 6.864765 4.694060 5.912765 5.331791 7.509857 38 H 3.744707 5.587399 5.047728 5.585487 3.223572 39 H 4.672177 7.181949 3.363874 7.314775 4.223437 40 H 4.584987 8.497382 2.156068 9.953557 5.815340 41 H 5.640003 9.352900 2.136455 9.738879 5.285534 42 H 1.077141 6.814439 4.892903 8.220928 3.142381 43 H 7.503659 1.076251 9.764927 2.938961 8.436295 44 H 3.126614 8.501049 5.733563 8.715868 1.076988 45 H 9.008577 2.724169 11.278817 2.156087 9.527827 46 H 7.515406 4.023437 8.777909 2.138731 7.299423 47 H 10.822122 5.060439 13.114495 3.397067 10.976547 48 H 9.635823 5.881504 11.055461 3.397677 9.127416 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365823 33 H 5.695713 4.976605 6.799551 6.207725 7.024850 34 H 6.917455 6.425339 8.151064 7.736800 8.517317 35 H 6.166108 4.570930 7.090865 5.750989 6.917337 36 H 7.647269 6.265135 8.686719 7.492896 8.623344 37 H 6.512489 5.468097 7.586731 6.707414 7.675669 38 H 6.887030 5.273281 7.747552 6.349566 7.517248 39 H 8.693798 6.914044 9.572510 7.983137 9.260671 40 H 11.119435 10.201015 12.348093 11.524699 12.538559 41 H 11.113131 9.380840 12.035431 10.449444 11.737703 42 H 9.182985 8.602614 10.339697 9.826477 10.637135 43 H 2.913316 4.307054 4.246293 5.305731 5.284606 44 H 9.819653 8.462299 10.591221 9.341232 10.375261 45 H 1.080781 3.393615 2.125945 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341812 3.322682 0.000000 34 H 9.886265 2.565249 1.773227 0.000000 35 H 8.152820 3.051509 4.234177 4.681993 0.000000 36 H 9.891999 2.505138 4.715657 4.516768 1.771068 37 H 8.973399 2.479926 4.891433 4.823015 1.768440 38 H 8.688050 4.021712 2.538031 3.479887 3.448045 39 H 10.405988 4.269862 4.487345 4.652016 3.446333 40 H 13.891147 4.515129 6.118419 4.702039 6.468370 41 H 12.874698 5.757683 6.553063 6.206230 5.492557 42 H 11.936036 4.685964 3.633566 2.541751 6.704951 43 H 6.618127 5.157121 4.593338 5.157134 5.899028 44 H 11.396620 6.843619 4.766000 5.174035 7.100786 45 H 4.570971 6.836614 5.865797 6.895551 6.650239 46 H 4.586521 5.539871 4.525024 5.958813 3.686467 47 H 2.666467 8.938914 7.668176 8.969827 8.116819 48 H 2.667200 8.010815 6.718911 8.293389 5.949795 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789102 0.000000 39 H 3.046419 4.599169 2.390649 0.000000 40 H 4.994797 6.192355 5.970179 4.938494 0.000000 41 H 4.430769 6.196510 4.715911 2.495081 4.285203 42 H 6.209642 6.989638 4.556371 5.338328 4.225047 43 H 6.830803 5.667530 6.562423 8.233627 9.334853 44 H 7.100684 8.264438 3.741264 4.581369 6.583577 45 H 7.981709 6.759229 7.385314 9.195605 11.159093 46 H 5.409102 4.818913 4.404820 5.906571 9.444304 47 H 9.681153 8.514767 8.760330 10.623422 13.249251 48 H 7.713992 7.088225 6.465820 7.962791 11.861801 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391716 7.460991 0.000000 44 H 5.482543 4.154861 9.288135 0.000000 45 H 11.553767 9.165538 2.252267 10.218917 0.000000 46 H 8.366623 8.073727 4.772873 7.742225 4.281011 47 H 13.082164 11.133664 4.696163 11.496035 2.449881 48 H 10.389617 10.275772 6.323412 9.379338 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896758 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2934565011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2536324554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3581 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3337 2784. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000540 -0.000003448 -0.000002259 2 9 0.000000357 -0.000003671 -0.000000922 3 9 0.000000101 -0.000000311 -0.000000964 4 8 -0.000000218 0.000001593 0.000000533 5 7 -0.000000623 -0.000002011 0.000003059 6 7 0.000000317 0.000000139 -0.000001260 7 7 -0.000001066 -0.000000202 0.000004134 8 7 -0.000001056 -0.000002229 0.000004966 9 7 -0.000000468 0.000005483 0.000000891 10 6 -0.000000175 -0.000000610 0.000000170 11 6 0.000000586 -0.000000644 -0.000001988 12 6 -0.000000235 -0.000002027 0.000001326 13 6 0.000000178 -0.000000290 -0.000000504 14 6 0.000000769 0.000001092 -0.000003197 15 6 0.000000528 -0.000001046 -0.000001774 16 6 0.000000350 -0.000001914 -0.000000820 17 6 0.000000035 0.000001332 0.000000105 18 6 0.000000360 -0.000000542 -0.000001343 19 6 0.000000035 -0.000002048 -0.000001127 20 6 -0.000000055 0.000001353 -0.000000209 21 6 -0.000000676 -0.000003250 0.000003530 22 6 0.000000499 -0.000002519 -0.000001603 23 6 0.000000487 -0.000000262 -0.000000550 24 6 0.000000098 0.000000658 -0.000000908 25 6 -0.000001490 -0.000000671 0.000005329 26 6 0.000000286 0.000000028 -0.000000951 27 6 -0.000000028 0.000002608 -0.000000241 28 6 0.000000021 0.000001251 -0.000000592 29 6 0.000000041 0.000003859 0.000000200 30 6 -0.000000115 0.000003177 0.000000114 31 6 -0.000000223 0.000004310 0.000000542 32 1 0.000000734 -0.000001979 -0.000002577 33 1 -0.000000356 -0.000001712 0.000001661 34 1 -0.000000095 -0.000003358 0.000000780 35 1 0.000000589 0.000002321 -0.000002741 36 1 0.000000781 0.000001323 -0.000003468 37 1 0.000001143 0.000000743 -0.000004696 38 1 -0.000000480 0.000001507 0.000001905 39 1 -0.000000163 0.000002615 0.000000311 40 1 0.000000477 -0.000003328 -0.000001327 41 1 -0.000000083 0.000002692 -0.000000006 42 1 -0.000000694 -0.000004561 0.000003149 43 1 0.000000518 -0.000003443 -0.000001606 44 1 -0.000001598 0.000000328 0.000006432 45 1 0.000000330 -0.000001505 -0.000001145 46 1 -0.000000040 0.000003134 -0.000000366 47 1 0.000000055 0.000000689 -0.000000439 48 1 -0.000000276 0.000005348 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006432 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000059 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= 4.05D-11 DEPred=-7.13D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.12717789D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005269 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12926 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00000 -0.00000 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 -0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 -0.00000 0.00000 0.00000 0.00000 -0.91703 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23541 D32 -2.99781 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 0.00001 0.00001 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17780 -0.00000 0.00000 0.00000 0.00000 1.17780 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03715 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10528 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00001 0.00001 2.20838 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97146 -0.00000 0.00000 -0.00001 -0.00001 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84892 0.00000 0.00000 0.00003 0.00003 1.84895 D64 -1.28496 0.00000 0.00000 0.00003 0.00003 -1.28494 D65 -2.27322 0.00000 0.00000 0.00003 0.00003 -2.27319 D66 0.87608 0.00000 0.00000 0.00003 0.00003 0.87611 D67 -0.18249 0.00000 0.00000 0.00003 0.00003 -0.18247 D68 2.96681 0.00000 0.00000 0.00003 0.00003 2.96684 D69 0.00612 0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13778 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05225 0.00000 0.00000 0.00005 0.00005 -3.05220 D90 0.08924 0.00000 0.00000 0.00006 0.00006 0.08929 D91 0.09307 0.00000 0.00000 0.00006 0.00006 0.09313 D92 -3.04862 0.00000 0.00000 0.00006 0.00006 -3.04856 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.533135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575611 2.602847 2 9 0 -3.555523 -0.939189 1.736268 3 9 0 -6.925958 -0.954081 -1.501476 4 8 0 -0.782202 0.310126 -1.217511 5 7 0 -2.177655 1.986193 0.806227 6 7 0 1.561672 -1.046294 0.238712 7 7 0 -1.968562 2.726221 -0.303397 8 7 0 -3.789716 3.459425 0.799814 9 7 0 8.652798 0.785419 -1.743773 10 6 0 -1.501965 -0.187027 -0.117408 11 6 0 -0.865046 -1.549581 0.272174 12 6 0 -1.371991 0.812377 1.051563 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773331 -2.476925 -0.936290 15 6 0 0.490029 -1.368830 0.889344 16 6 0 -3.929121 -0.765142 0.447858 17 6 0 -3.408108 -0.224618 -1.795766 18 6 0 2.653994 -0.937609 1.067526 19 6 0 -5.261123 -0.958804 0.142356 20 6 0 -4.735913 -0.409050 -2.155705 21 6 0 -3.272558 2.426767 1.439564 22 6 0 2.394061 -1.187734 2.387598 23 6 0 -5.639508 -0.773201 -1.175257 24 6 0 3.949907 -0.572972 0.485803 25 6 0 -2.960289 3.596858 -0.258812 26 6 0 5.119907 -0.547985 1.251933 27 6 0 4.023262 -0.240652 -0.870652 28 6 0 6.329635 -0.198281 0.684504 29 6 0 5.228527 0.109769 -1.449156 30 6 0 6.390540 0.133382 -0.673018 31 6 0 7.638631 0.493305 -1.263963 32 1 0 -1.521602 -1.989189 1.023958 33 1 0 -0.327883 1.109786 1.131711 34 1 0 -1.694866 0.379524 1.993343 35 1 0 -0.095328 -2.053757 -1.672944 36 1 0 -1.753113 -2.610061 -1.391952 37 1 0 -0.396281 -3.451833 -0.632659 38 1 0 -1.016345 1.248806 -1.307196 39 1 0 -2.679267 0.054698 -2.541714 40 1 0 -5.972495 -1.239927 0.903185 41 1 0 -5.070490 -0.274794 -3.173317 42 1 0 -3.641618 1.975398 2.345264 43 1 0 3.068411 -1.165637 3.226096 44 1 0 -3.080695 4.355177 -1.014034 45 1 0 5.090457 -0.809674 2.300141 46 1 0 3.118773 -0.260791 -1.459944 47 1 0 7.229060 -0.182771 1.282646 48 1 0 5.277260 0.366174 -2.497542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524679 4.239918 6.278901 0.000000 5 N 4.943238 3.364723 6.042938 2.975232 0.000000 6 N 2.557740 5.332900 8.664677 3.074769 4.847743 7 N 5.856304 4.484853 6.289340 2.842635 1.350046 8 N 7.009579 4.503287 5.883110 4.799253 2.183849 9 N 9.330414 12.811247 15.677443 9.461611 11.191204 10 C 3.789586 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546223 2.881773 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363435 2.801217 4.992787 15 C 1.744154 4.155522 7.802878 2.979313 4.287147 16 C 5.207234 1.352726 3.580033 3.719241 3.281144 17 C 6.196128 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245424 9.918444 4.311112 5.653470 19 C 6.516565 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126651 4.588564 21 C 5.786597 3.390835 5.781625 4.212136 1.339416 22 C 1.711089 5.990288 10.101596 5.032797 5.785770 23 C 7.458877 3.584344 1.339437 4.976827 4.850254 24 C 3.972556 7.617693 11.062502 5.106270 6.648233 25 C 6.974709 4.991029 6.162937 4.057805 2.083522 26 C 4.695920 8.697741 12.363213 6.455184 7.737902 27 C 4.961597 8.044996 10.990557 4.849346 6.798686 28 C 6.066682 9.968525 13.455872 7.379320 8.784117 29 C 6.276375 9.402488 12.201067 6.018527 7.966131 30 C 6.750103 10.289763 13.386487 7.195550 8.890164 31 C 8.173336 11.677436 14.638258 8.422954 10.142675 32 H 2.790241 2.397232 6.054448 3.295109 4.035031 33 H 3.243320 3.870588 7.397825 2.522837 2.072603 34 H 3.182734 2.295024 6.430909 3.338766 2.055169 35 H 4.383063 4.983767 6.920708 2.503429 5.177216 36 H 4.821977 3.978222 5.432549 3.082302 5.112512 37 H 3.909372 4.680385 7.044877 3.826659 5.900493 38 H 5.133779 4.527407 6.309833 0.971590 2.521693 39 H 6.389513 4.478478 4.487105 2.327576 3.897563 40 H 6.933895 2.574146 2.602536 5.817143 4.981774 41 H 8.296692 5.180788 2.588290 4.749391 5.414548 42 H 5.646902 2.978775 5.845181 4.862382 2.124134 43 H 2.443596 6.793186 11.058125 6.062240 6.581110 44 H 7.928747 5.984975 6.573574 4.656921 3.121043 45 H 4.426280 8.665316 12.604261 6.936567 7.929319 46 H 4.887389 7.431166 10.068715 3.949978 6.183576 47 H 6.765479 10.820590 14.446826 8.406786 9.665281 48 H 7.096326 9.881658 12.314778 6.193440 8.313549 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587456 10.892873 12.978301 0.000000 10 C 3.201723 2.956234 4.401332 10.330049 0.000000 11 C 2.478584 4.453259 5.824280 10.005280 1.553703 12 C 3.566758 2.419630 3.593833 10.407258 1.543436 13 C 4.633329 3.283989 4.146958 11.748501 1.526391 14 C 2.979862 5.376045 6.881344 10.007339 2.538722 15 C 1.294515 4.923083 6.452619 8.843352 2.525519 16 C 5.501963 4.074038 4.241494 12.865153 2.558287 17 C 5.432584 3.606509 4.522702 12.103236 2.540016 18 C 1.375468 6.055667 7.805574 6.845281 4.386278 19 C 6.824036 4.961760 4.702982 14.149099 3.846347 20 C 6.767487 4.573751 4.959383 13.448198 3.829147 21 C 6.072395 2.197268 1.320271 12.451576 3.520097 22 C 2.308807 6.449262 7.896597 7.754570 4.738722 23 C 7.343765 5.146061 5.023720 14.388277 4.310674 24 C 2.447193 6.821714 8.732731 5.378979 5.498701 25 C 6.500348 1.320424 1.351861 12.040477 4.057647 26 C 3.733091 7.961525 9.779833 4.820118 6.771600 27 C 2.817654 6.710147 8.804752 4.821594 5.576593 28 C 4.863263 8.853741 10.760733 3.501611 7.872556 29 C 4.198953 7.743170 9.879614 3.502704 6.867399 30 C 5.053796 8.759795 10.810615 2.586403 7.918522 31 C 6.446536 9.909933 11.985999 1.159346 9.237312 32 H 3.318469 4.919018 5.906097 10.903082 2.133281 33 H 3.002757 2.713710 4.197053 9.435372 2.149533 34 H 3.964433 3.294983 3.911356 11.009311 2.193960 35 H 2.723061 5.313460 7.082247 9.197590 2.807668 36 H 4.011512 5.450438 6.766849 10.951532 2.749296 37 H 3.221721 6.383481 7.831531 10.053592 3.485251 38 H 3.781995 2.024126 4.125278 9.690080 1.926925 39 H 5.189269 3.556994 4.898069 11.383601 2.705870 40 H 7.565890 5.763475 5.182579 15.000254 4.704875 41 H 7.498181 5.183096 5.600942 13.838218 4.699006 42 H 6.375140 3.221530 2.147716 13.011108 3.913943 43 H 3.347980 7.278391 8.620438 7.726033 5.746741 44 H 7.231654 2.096507 2.143625 12.286193 4.891620 45 H 4.093630 8.313286 9.966628 5.620306 7.049274 46 H 2.434546 6.011724 8.165399 5.639197 4.812387 47 H 5.827071 9.776197 11.615169 3.481901 8.842565 48 H 4.825738 7.930071 10.131674 3.483990 7.206175 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872473 3.846686 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847737 4.481991 17 C 3.535402 3.650810 1.392152 3.571223 4.869755 18 C 3.659336 4.389904 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858852 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372743 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528279 6.988323 5.287378 3.573092 25 C 5.581920 3.463107 3.999902 6.490964 6.154756 26 C 6.146771 6.635923 8.274184 6.575666 4.716039 27 C 5.187958 5.823447 7.003806 5.292687 4.105375 28 C 7.332084 7.776323 9.373385 7.633565 5.959290 29 C 6.545843 7.093242 8.268662 6.555633 5.487094 30 C 7.507948 7.980732 9.375638 7.629159 6.285987 31 C 8.879506 9.308854 10.672518 8.926968 7.694594 32 H 1.090641 2.805694 2.628632 2.154151 2.109413 33 H 2.845977 1.088594 3.443567 4.164079 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008210 35 H 2.151777 4.155422 3.522548 1.086930 2.716079 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734430 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652003 6.463825 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942927 2.859631 3.754555 6.230477 5.511268 43 H 4.934081 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334677 6.778881 8.536795 6.902045 4.844269 46 H 4.531229 5.256074 6.165910 4.509318 3.695565 47 H 8.270657 8.661512 10.351784 8.615398 6.853900 48 H 7.004953 7.550349 8.521486 6.865157 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742098 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185162 6.825061 4.135122 4.807206 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881462 7.711504 1.466544 9.225502 9.080082 25 C 4.523833 4.143241 7.337625 5.119456 4.774761 26 C 9.087277 9.062013 2.503305 10.448240 10.429213 27 C 8.077992 7.488749 2.473293 9.367056 8.854539 28 C 10.277130 10.048685 3.768772 11.628327 11.426178 29 C 9.392905 8.650053 3.749521 10.663373 10.002922 30 C 10.419170 9.869257 4.258906 11.731110 11.237906 31 C 11.761246 11.082810 5.685944 13.057182 12.439405 32 H 2.761582 3.824064 4.306195 3.977805 4.789456 33 H 4.117272 4.454048 3.617670 5.440106 5.704796 34 H 2.947996 4.202087 4.637301 4.235028 5.204269 35 H 4.566870 3.786205 4.039151 5.583876 4.947034 36 H 3.394649 2.931282 5.316834 4.169758 3.784820 37 H 4.568018 4.564958 4.303038 5.521098 5.514581 38 H 3.952274 2.851352 4.887853 4.999289 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345649 4.694968 7.053578 4.010628 5.209779 43 H 7.539527 8.249238 2.209788 8.884446 9.510188 44 H 5.392088 4.657556 8.076702 5.859172 5.171172 45 H 9.207917 9.452215 2.733507 10.575136 10.796880 46 H 7.318941 6.535615 2.657481 8.560213 7.886835 47 H 11.204509 11.073740 4.641905 12.566111 12.451266 48 H 9.732045 8.733679 4.614226 10.944503 10.048953 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878584 2.532867 9.734274 0.000000 25 C 2.085930 7.652769 5.207255 8.105106 0.000000 26 C 8.906055 3.021465 11.032089 1.398743 9.206066 27 C 8.104394 3.763968 9.682227 1.398494 7.991922 28 C 9.983140 4.400942 12.126402 2.417226 10.079465 29 C 9.272628 4.943521 10.907284 2.417659 8.979611 30 C 10.153722 5.204283 12.074609 2.792578 9.980242 31 C 11.406199 6.607973 13.338699 4.219634 11.089612 32 H 4.768568 4.223062 4.824140 5.677383 5.909251 33 H 3.240420 3.776881 6.089426 4.642020 3.879258 34 H 2.643291 4.396710 5.189316 5.919745 4.126105 35 H 6.313287 4.840977 5.711869 4.818385 6.491319 36 H 5.974599 5.788529 4.304077 6.340357 6.423949 37 H 6.864766 4.694050 5.912775 5.331805 7.509857 38 H 3.744700 5.587405 5.047728 5.585461 3.223566 39 H 4.672182 7.181951 3.363874 7.314764 4.223448 40 H 4.584977 8.497380 2.156069 9.953547 5.815334 41 H 5.640005 9.352901 2.136454 9.738871 5.285544 42 H 1.077141 6.814442 4.892895 8.220890 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501053 5.733566 8.715819 1.076988 45 H 9.008616 2.724175 11.278824 2.156086 9.527869 46 H 7.515266 4.023433 8.777876 2.138730 7.299259 47 H 10.822120 5.060443 13.114493 3.397067 10.976544 48 H 9.635674 5.881502 11.055426 3.397676 9.127236 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695707 4.976505 6.799527 6.207624 7.024785 34 H 6.917448 6.425268 8.151045 7.736727 8.517268 35 H 6.166112 4.570975 7.090874 5.751032 6.917363 36 H 7.647267 6.265171 8.686723 7.492933 8.623365 37 H 6.512476 5.468152 7.586729 6.707470 7.675697 38 H 6.887030 5.273205 7.747538 6.349487 7.517200 39 H 8.693797 6.914013 9.572502 7.983102 9.260649 40 H 11.119433 10.200990 12.348087 11.524673 12.538541 41 H 11.113130 9.380818 12.035425 10.449419 11.737687 42 H 9.182982 8.602522 10.339676 9.826377 10.637069 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819647 8.462175 10.591190 9.341091 10.375168 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341741 3.322683 0.000000 34 H 9.886210 2.565254 1.773228 0.000000 35 H 8.152848 3.051508 4.234168 4.681991 0.000000 36 H 9.892023 2.505135 4.715657 4.516772 1.771068 37 H 8.973432 2.479930 4.891426 4.823018 1.768440 38 H 8.687995 4.021713 2.538025 3.479886 3.448038 39 H 10.405962 4.269857 4.487346 4.652021 3.446315 40 H 13.891126 4.515134 6.118417 4.702040 6.468373 41 H 12.874679 5.757679 6.553064 6.206234 5.492546 42 H 11.935960 4.685965 3.633571 2.541753 6.704943 43 H 6.618129 5.157118 4.593345 5.157132 5.899034 44 H 11.396511 6.843621 4.765999 5.174036 7.100775 45 H 4.570972 6.836609 5.865831 6.895573 6.650227 46 H 4.586522 5.539874 4.524886 5.958718 3.686536 47 H 2.666467 8.938911 7.668172 8.969822 8.116820 48 H 2.667200 8.010818 6.718784 8.293296 5.949852 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789101 0.000000 39 H 3.046416 4.599160 2.390657 0.000000 40 H 4.994807 6.192375 5.970176 4.938495 0.000000 41 H 4.430769 6.196511 4.715915 2.495081 4.285203 42 H 6.209643 6.989640 4.556365 5.338330 4.225032 43 H 6.830800 5.667520 6.562431 8.233630 9.334850 44 H 7.100692 8.264437 3.741260 4.581383 6.583572 45 H 7.981692 6.759187 7.385341 9.195614 11.159100 46 H 5.409156 4.819000 4.404704 5.906525 9.444271 47 H 9.681149 8.514751 8.760331 10.623421 13.249250 48 H 7.714042 7.088303 6.465711 7.962744 11.861766 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391718 7.460996 0.000000 44 H 5.482556 4.154860 9.288142 0.000000 45 H 11.553773 9.165577 2.252281 10.218961 0.000000 46 H 8.366593 8.073602 4.772866 7.742054 4.281010 47 H 13.082163 11.133665 4.696170 11.496032 2.449882 48 H 10.389583 10.275639 6.323408 9.379144 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950594391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552353807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3315 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000696 -0.000003316 -0.000001904 2 9 0.000000385 -0.000003659 -0.000001156 3 9 0.000000401 -0.000000269 -0.000000810 4 8 -0.000000168 0.000001174 0.000000748 5 7 -0.000000698 -0.000001742 0.000002959 6 7 0.000000225 0.000000273 -0.000001538 7 7 -0.000000932 -0.000000406 0.000004004 8 7 -0.000001397 -0.000002697 0.000005321 9 7 -0.000000196 0.000005385 0.000000838 10 6 0.000000283 -0.000000004 -0.000000362 11 6 0.000000476 -0.000000752 -0.000001928 12 6 -0.000000367 -0.000001803 0.000001326 13 6 -0.000000062 -0.000000427 0.000000008 14 6 0.000000790 0.000000982 -0.000003439 15 6 0.000000415 -0.000001126 -0.000001876 16 6 0.000000109 -0.000002091 -0.000000771 17 6 -0.000000102 0.000001323 -0.000000147 18 6 0.000000309 -0.000000637 -0.000001262 19 6 0.000000709 -0.000001977 -0.000000745 20 6 0.000000095 0.000001415 -0.000000261 21 6 -0.000000987 -0.000003010 0.000003902 22 6 0.000000469 -0.000002528 -0.000001619 23 6 -0.000000232 -0.000000363 -0.000000924 24 6 0.000000279 0.000000718 -0.000000711 25 6 -0.000001050 -0.000000591 0.000005329 26 6 0.000000182 -0.000000003 -0.000000682 27 6 0.000000100 0.000002633 -0.000000586 28 6 0.000000188 0.000001225 -0.000000289 29 6 -0.000000270 0.000003837 -0.000000057 30 6 -0.000000039 0.000003116 0.000000012 31 6 -0.000000600 0.000004491 0.000000593 32 1 0.000000654 -0.000001935 -0.000002626 33 1 -0.000000410 -0.000001690 0.000001799 34 1 -0.000000051 -0.000003399 0.000000680 35 1 0.000000628 0.000002282 -0.000002729 36 1 0.000000863 0.000001370 -0.000003407 37 1 0.000001113 0.000000753 -0.000004665 38 1 -0.000000589 0.000001446 0.000001968 39 1 -0.000000164 0.000002661 0.000000352 40 1 0.000000359 -0.000003340 -0.000001374 41 1 -0.000000058 0.000002692 -0.000000079 42 1 -0.000000499 -0.000004547 0.000002963 43 1 0.000000512 -0.000003505 -0.000001608 44 1 -0.000001557 0.000000366 0.000006319 45 1 0.000000354 -0.000001444 -0.000001273 46 1 0.000000030 0.000003123 -0.000000340 47 1 0.000000074 0.000000694 -0.000000403 48 1 -0.000000273 0.000005301 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000071 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= -2.50D-11 DEPred=-2.53D-11 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.56597403D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003942 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000039 0.000004 NO Predicted change in Energy=-1.628825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575575 2.602844 2 9 0 -3.555522 -0.939217 1.736257 3 9 0 -6.925953 -0.954101 -1.501490 4 8 0 -0.782206 0.310154 -1.217503 5 7 0 -2.177680 1.986195 0.806248 6 7 0 1.561678 -1.046283 0.238706 7 7 0 -1.968596 2.726232 -0.303370 8 7 0 -3.789754 3.459413 0.799850 9 7 0 8.652828 0.785344 -1.743780 10 6 0 -1.501968 -0.187012 -0.117406 11 6 0 -0.865041 -1.549565 0.272166 12 6 0 -1.372006 0.812384 1.051574 13 6 0 -2.968246 -0.396562 -0.486174 14 6 0 -0.773317 -2.476899 -0.936306 15 6 0 0.490033 -1.368811 0.889338 16 6 0 -3.929120 -0.765157 0.447850 17 6 0 -3.408110 -0.224599 -1.795767 18 6 0 2.653999 -0.937593 1.067521 19 6 0 -5.261119 -0.958828 0.142343 20 6 0 -4.735912 -0.409040 -2.155710 21 6 0 -3.272585 2.426755 1.439592 22 6 0 2.394062 -1.187705 2.387595 23 6 0 -5.639505 -0.773212 -1.175268 24 6 0 3.949916 -0.572970 0.485797 25 6 0 -2.960329 3.596861 -0.258776 26 6 0 5.119906 -0.547937 1.251942 27 6 0 4.023287 -0.240714 -0.870672 28 6 0 6.329638 -0.198252 0.684512 29 6 0 5.228556 0.109688 -1.449178 30 6 0 6.390558 0.133347 -0.673025 31 6 0 7.638655 0.493250 -1.263970 32 1 0 -1.521595 -1.989183 1.023945 33 1 0 -0.327902 1.109802 1.131730 34 1 0 -1.694881 0.379517 1.993349 35 1 0 -0.095307 -2.053726 -1.672950 36 1 0 -1.753096 -2.610029 -1.391976 37 1 0 -0.396271 -3.451809 -0.632679 38 1 0 -1.016359 1.248832 -1.307183 39 1 0 -2.679271 0.054734 -2.541710 40 1 0 -5.972491 -1.239968 0.903166 41 1 0 -5.070488 -0.274774 -3.173321 42 1 0 -3.641639 1.975376 2.345290 43 1 0 3.068412 -1.165607 3.226094 44 1 0 -3.080742 4.355184 -1.013992 45 1 0 5.090445 -0.809573 2.300163 46 1 0 3.118806 -0.260888 -1.459975 47 1 0 7.229055 -0.182705 1.282666 48 1 0 5.277301 0.366043 -2.497575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524668 4.239918 6.278902 0.000000 5 N 4.943219 3.364728 6.042937 2.975236 0.000000 6 N 2.557741 5.332903 8.664679 3.074778 4.847765 7 N 5.856287 4.484855 6.289334 2.842638 1.350046 8 N 7.009558 4.503295 5.883113 4.799260 2.183849 9 N 9.330413 12.811267 15.677461 9.461640 11.191273 10 C 3.789577 2.866873 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343114 2.384225 3.809181 12 C 3.546206 2.881776 6.362777 2.397668 1.444689 13 C 4.969317 2.361899 4.123732 2.411029 2.823629 14 C 3.953803 4.153038 6.363433 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979311 4.287151 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311115 5.653488 19 C 6.516560 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349761 4.126653 4.588561 21 C 5.786577 3.390845 5.781630 4.212142 1.339416 22 C 1.711089 5.990287 10.101596 5.032792 5.785770 23 C 7.458874 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617702 11.062509 5.106282 6.648267 25 C 6.974690 4.991033 6.162935 4.057810 2.083522 26 C 4.695918 8.697742 12.363215 6.455184 7.737909 27 C 4.961599 8.045019 10.990573 4.849382 6.798763 28 C 6.066680 9.968530 13.455877 7.379327 8.784139 29 C 6.276377 9.402512 12.201085 6.018565 7.966214 30 C 6.750103 10.289779 13.386500 7.195573 8.890220 31 C 8.173335 11.677454 14.638273 8.422980 10.142738 32 H 2.790246 2.397223 6.054445 3.295107 4.035030 33 H 3.243299 3.870589 7.397826 2.522841 2.072603 34 H 3.182717 2.295025 6.430906 3.338766 2.055168 35 H 4.383064 4.983765 6.920715 2.503436 5.177225 36 H 4.821987 3.978216 5.432545 3.082294 5.112507 37 H 3.909390 4.680368 7.044865 3.826661 5.900493 38 H 5.133767 4.527410 6.309832 0.971590 2.521699 39 H 6.389510 4.478477 4.487106 2.327578 3.897558 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180788 2.588292 4.749392 5.414544 42 H 5.646880 2.978789 5.845192 4.862387 2.124133 43 H 2.443595 6.793185 11.058124 6.062234 6.581109 44 H 7.928728 5.984978 6.573569 4.656925 3.121042 45 H 4.426277 8.665306 12.604256 6.936555 7.929296 46 H 4.887394 7.431197 10.068737 3.950035 6.183682 47 H 6.765477 10.820590 14.446828 8.406787 9.665287 48 H 7.096329 9.881690 12.314803 6.193491 8.313657 6 7 8 9 10 6 N 0.000000 7 N 5.195050 0.000000 8 N 7.018120 2.251947 0.000000 9 N 7.587458 10.892955 12.978388 0.000000 10 C 3.201732 2.956233 4.401334 10.330075 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566777 2.419629 3.593833 10.407307 1.543436 13 C 4.633335 3.283985 4.146960 11.748524 1.526391 14 C 2.979851 5.376045 6.881346 10.007320 2.538722 15 C 1.294515 4.923087 6.452622 8.843354 2.525520 16 C 5.501967 4.074037 4.241500 12.865174 2.558287 17 C 5.432590 3.606501 4.522701 12.103260 2.540017 18 C 1.375469 6.055686 7.805592 6.845281 4.386284 19 C 6.824038 4.961757 4.702987 14.149117 3.846347 20 C 6.767492 4.573744 4.959383 13.448219 3.829148 21 C 6.072415 2.197268 1.320270 12.451649 3.520100 22 C 2.308807 6.449262 7.896596 7.754568 4.738720 23 C 7.343768 5.146056 5.023723 14.388297 4.310675 24 C 2.447194 6.821752 8.732768 5.378979 5.498714 25 C 6.500371 1.320424 1.351861 12.040568 4.057647 26 C 3.733093 7.961535 9.779841 4.820117 6.771602 27 C 2.817655 6.710235 8.804839 4.821594 5.576624 28 C 4.863265 8.853768 10.760758 3.501610 7.872564 29 C 4.198955 7.743267 9.879712 3.502704 6.867431 30 C 5.053797 8.759861 10.810682 2.586403 7.918543 31 C 6.446538 9.910007 11.986076 1.159346 9.237335 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002783 2.713713 4.197051 9.435430 2.149534 34 H 3.964449 3.294982 3.911354 11.009355 2.193959 35 H 2.723044 5.313469 7.082258 9.197565 2.807674 36 H 4.011502 5.450429 6.766846 10.951510 2.749292 37 H 3.221713 6.383482 7.831530 10.053567 3.485251 38 H 3.782010 2.024131 4.125286 9.690129 1.926924 39 H 5.189277 3.556983 4.898065 11.383626 2.705870 40 H 7.565892 5.763475 5.182586 15.000272 4.704876 41 H 7.498185 5.183087 5.600940 13.838238 4.699006 42 H 6.375157 3.221530 2.147717 13.011171 3.913947 43 H 3.347980 7.278391 8.620436 7.726031 5.746739 44 H 7.231678 2.096506 2.143625 12.286293 4.891619 45 H 4.093633 8.313264 9.966600 5.620303 7.049264 46 H 2.434545 6.011845 8.165517 5.639197 4.812432 47 H 5.827074 9.776206 11.615175 3.481899 8.842567 48 H 4.825738 7.930199 10.131804 3.483992 7.206217 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847732 4.481989 17 C 3.535404 3.650809 1.392152 3.571226 4.869757 18 C 3.659336 4.389919 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858846 5.813935 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431081 5.994752 5.372746 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528306 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154760 26 C 6.146772 6.635928 8.274186 6.575667 4.716040 27 C 5.187959 5.823507 7.003831 5.292659 4.105377 28 C 7.332086 7.776339 9.373392 7.633562 5.959291 29 C 6.545844 7.093305 8.268690 6.555605 5.487096 30 C 7.507949 7.980773 9.375656 7.629142 6.285988 31 C 8.879507 9.308900 10.672538 8.926949 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621315 34 H 2.715227 1.085615 2.893404 4.194194 3.008212 35 H 2.151778 4.155428 3.522556 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216872 2.425018 2.681649 3.752025 3.734431 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155585 5.039705 3.415712 5.651996 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754561 6.230480 5.511270 43 H 4.934082 5.325251 7.128365 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009794 45 H 6.334680 6.778863 8.536787 6.902058 4.844271 46 H 4.531229 5.256157 6.165947 4.509275 3.695567 47 H 8.270659 8.661516 10.351786 8.615400 6.853902 48 H 7.004954 7.550428 8.521522 6.865119 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185163 6.825077 4.135130 4.807209 22 C 6.627503 7.217568 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711513 1.466544 9.225509 9.080090 25 C 4.523835 4.143236 7.337644 5.119457 4.774756 26 C 9.087278 9.062016 2.503306 10.448240 10.429216 27 C 8.078014 7.488773 2.473294 9.367074 8.854559 28 C 10.277136 10.048692 3.768772 11.628331 11.426185 29 C 9.392929 8.650079 3.749522 10.663393 10.002945 30 C 10.419186 9.869274 4.258907 11.731124 11.237922 31 C 11.761264 11.082830 5.685944 13.057198 12.439423 32 H 2.761576 3.824065 4.306196 3.977800 4.789457 33 H 4.117273 4.454049 3.617690 5.440106 5.704796 34 H 2.947995 4.202084 4.637315 4.235026 5.204266 35 H 4.566872 3.786218 4.039136 5.583879 4.947046 36 H 3.394642 2.931278 5.316827 4.169752 3.784816 37 H 4.568004 4.564957 4.303035 5.521083 5.514576 38 H 3.952275 2.851348 4.887863 4.999289 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345660 4.694973 7.053590 4.010641 5.209786 43 H 7.539526 8.249237 2.209788 8.884445 9.510188 44 H 5.392089 4.657548 8.076722 5.859171 5.171164 45 H 9.207909 9.452210 2.733507 10.575128 10.796876 46 H 7.318972 6.535649 2.657482 8.560239 7.886862 47 H 11.204510 11.073743 4.641905 12.566112 12.451269 48 H 9.732078 8.733714 4.614227 10.944531 10.048983 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878617 2.532867 9.734281 0.000000 25 C 2.085930 7.652768 5.207253 8.105145 0.000000 26 C 8.906061 3.021462 11.032091 1.398743 9.206076 27 C 8.104472 3.763970 9.682246 1.398495 7.992015 28 C 9.983161 4.400940 12.126408 2.417226 10.079493 29 C 9.272713 4.943522 10.907305 2.417659 8.979715 30 C 10.153779 5.204282 12.074624 2.792577 9.980313 31 C 11.406264 6.607972 13.338716 4.219634 11.089693 32 H 4.768568 4.223065 4.824138 5.677384 5.909248 33 H 3.240418 3.776880 6.089427 4.642055 3.879259 34 H 2.643290 4.396711 5.189314 5.919770 4.126104 35 H 6.313298 4.840969 5.711877 4.818367 6.491331 36 H 5.974598 5.788530 4.304072 6.340345 6.423943 37 H 6.864766 4.694058 5.912765 5.331796 7.509857 38 H 3.744708 5.587403 5.047728 5.585484 3.223572 39 H 4.672181 7.181950 3.363874 7.314775 4.223441 40 H 4.584987 8.497380 2.156068 9.953554 5.815337 41 H 5.640007 9.352900 2.136455 9.738878 5.285537 42 H 1.077141 6.814438 4.892906 8.220917 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436299 44 H 3.126614 8.501053 5.733562 8.715861 1.076988 45 H 9.008589 2.724171 11.278820 2.156087 9.527843 46 H 7.515371 4.023436 8.777902 2.138731 7.299384 47 H 10.822124 5.060440 13.114495 3.397067 10.976553 48 H 9.635786 5.881503 11.055454 3.397677 9.127374 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695714 4.976580 6.799548 6.207700 7.024835 34 H 6.917454 6.425320 8.151060 7.736781 8.517304 35 H 6.166105 4.570938 7.090863 5.750997 6.917340 36 H 7.647266 6.265142 8.686718 7.492903 8.623346 37 H 6.512486 5.468113 7.586731 6.707430 7.675678 38 H 6.887035 5.273264 7.747553 6.349549 7.517239 39 H 8.693800 6.914039 9.572510 7.983131 9.260668 40 H 11.119434 10.201008 12.348091 11.524693 12.538555 41 H 11.113132 9.380836 12.035432 10.449440 11.737701 42 H 9.182983 8.602590 10.339691 9.826451 10.637118 43 H 2.913317 4.307053 4.246294 5.305730 5.284606 44 H 9.819658 8.462272 10.591221 9.341202 10.375245 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341795 3.322683 0.000000 34 H 9.886251 2.565250 1.773227 0.000000 35 H 8.152823 3.051509 4.234175 4.681993 0.000000 36 H 9.892002 2.505139 4.715656 4.516769 1.771068 37 H 8.973408 2.479926 4.891432 4.823015 1.768440 38 H 8.688040 4.021712 2.538031 3.479887 3.448045 39 H 10.405984 4.269860 4.487346 4.652018 3.446333 40 H 13.891141 4.515128 6.118418 4.702040 6.468374 41 H 12.874696 5.757680 6.553064 6.206231 5.492559 42 H 11.936016 4.685964 3.633565 2.541750 6.704952 43 H 6.618127 5.157121 4.593342 5.157134 5.899026 44 H 11.396600 6.843619 4.766000 5.174035 7.100787 45 H 4.570971 6.836613 5.865809 6.895557 6.650231 46 H 4.586521 5.539872 4.524989 5.958788 3.686483 47 H 2.666466 8.938913 7.668178 8.969827 8.116814 48 H 2.667200 8.010816 6.718879 8.293365 5.949807 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789102 0.000000 39 H 3.046415 4.599166 2.390649 0.000000 40 H 4.994801 6.192357 5.970177 4.938494 0.000000 41 H 4.430767 6.196508 4.715911 2.495081 4.285203 42 H 6.209645 6.989638 4.556371 5.338332 4.225047 43 H 6.830802 5.667528 6.562429 8.233629 9.334851 44 H 7.100683 8.264438 3.741265 4.581373 6.583573 45 H 7.981703 6.759218 7.385325 9.195610 11.159094 46 H 5.409114 4.818938 4.404792 5.906561 9.444295 47 H 9.681149 8.514763 8.760335 10.623425 13.249250 48 H 7.714002 7.088248 6.465795 7.962782 11.861793 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391717 7.460990 0.000000 44 H 5.482545 4.154861 9.288141 0.000000 45 H 11.553770 9.165547 2.252271 10.218935 0.000000 46 H 8.366617 8.073694 4.772871 7.742185 4.281011 47 H 13.082166 11.133664 4.696164 11.496043 2.449882 48 H 10.389611 10.275737 6.323411 9.379294 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937757350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2539516882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2331 2223. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000579 -0.000003467 -0.000002214 2 9 0.000000339 -0.000003687 -0.000000897 3 9 0.000000132 -0.000000305 -0.000000959 4 8 -0.000000194 0.000001621 0.000000521 5 7 -0.000000555 -0.000002018 0.000002996 6 7 0.000000465 0.000000206 -0.000001276 7 7 -0.000001101 -0.000000147 0.000004132 8 7 -0.000001016 -0.000002148 0.000004975 9 7 -0.000000499 0.000005489 0.000000903 10 6 -0.000000182 -0.000000587 0.000000158 11 6 0.000000525 -0.000000628 -0.000002027 12 6 -0.000000202 -0.000002022 0.000001348 13 6 0.000000195 -0.000000286 -0.000000505 14 6 0.000000774 0.000001074 -0.000003202 15 6 0.000000510 -0.000001075 -0.000001750 16 6 0.000000300 -0.000001917 -0.000000782 17 6 -0.000000000 0.000001341 0.000000043 18 6 0.000000356 -0.000000589 -0.000001261 19 6 0.000000014 -0.000002047 -0.000001155 20 6 -0.000000056 0.000001350 -0.000000186 21 6 -0.000000735 -0.000003299 0.000003526 22 6 0.000000502 -0.000002484 -0.000001686 23 6 0.000000484 -0.000000267 -0.000000554 24 6 0.000000087 0.000000646 -0.000000896 25 6 -0.000001491 -0.000000737 0.000005287 26 6 0.000000215 0.000000016 -0.000000965 27 6 -0.000000068 0.000002597 -0.000000194 28 6 -0.000000025 0.000001211 -0.000000464 29 6 -0.000000066 0.000003846 0.000000164 30 6 -0.000000141 0.000003173 0.000000110 31 6 -0.000000010 0.000004352 0.000000446 32 1 0.000000728 -0.000001988 -0.000002553 33 1 -0.000000334 -0.000001718 0.000001660 34 1 -0.000000101 -0.000003391 0.000000799 35 1 0.000000600 0.000002334 -0.000002746 36 1 0.000000774 0.000001326 -0.000003462 37 1 0.000001147 0.000000740 -0.000004690 38 1 -0.000000481 0.000001500 0.000001916 39 1 -0.000000156 0.000002615 0.000000320 40 1 0.000000482 -0.000003328 -0.000001324 41 1 -0.000000084 0.000002691 0.000000009 42 1 -0.000000724 -0.000004579 0.000003186 43 1 0.000000480 -0.000003434 -0.000001648 44 1 -0.000001597 0.000000329 0.000006445 45 1 0.000000335 -0.000001492 -0.000001165 46 1 -0.000000030 0.000003131 -0.000000361 47 1 0.000000088 0.000000695 -0.000000433 48 1 -0.000000265 0.000005357 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006445 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000062 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= -1.36D-11 DEPred=-1.63D-11 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.32186011D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005005 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 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2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 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0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000050 0.000004 NO Predicted change in Energy=-2.344991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575618 2.602848 2 9 0 -3.555523 -0.939182 1.736270 3 9 0 -6.925960 -0.954078 -1.501471 4 8 0 -0.782201 0.310119 -1.217514 5 7 0 -2.177649 1.986194 0.806220 6 7 0 1.561670 -1.046296 0.238714 7 7 0 -1.968556 2.726218 -0.303405 8 7 0 -3.789708 3.459429 0.799805 9 7 0 8.652791 0.785436 -1.743770 10 6 0 -1.501964 -0.187030 -0.117409 11 6 0 -0.865048 -1.549584 0.272176 12 6 0 -1.371987 0.812377 1.051559 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773333 -2.476931 -0.936286 15 6 0 0.490028 -1.368834 0.889346 16 6 0 -3.929121 -0.765138 0.447860 17 6 0 -3.408108 -0.224623 -1.795766 18 6 0 2.653993 -0.937612 1.067528 19 6 0 -5.261124 -0.958799 0.142360 20 6 0 -4.735914 -0.409054 -2.155703 21 6 0 -3.272551 2.426771 1.439557 22 6 0 2.394060 -1.187740 2.387600 23 6 0 -5.639509 -0.773200 -1.175253 24 6 0 3.949904 -0.572972 0.485804 25 6 0 -2.960281 3.596857 -0.258822 26 6 0 5.119908 -0.548001 1.251930 27 6 0 4.023256 -0.240633 -0.870646 28 6 0 6.329635 -0.198293 0.684501 29 6 0 5.228519 0.109792 -1.449150 30 6 0 6.390535 0.133390 -0.673016 31 6 0 7.638626 0.493318 -1.263960 32 1 0 -1.521604 -1.989189 1.023961 33 1 0 -0.327878 1.109784 1.131705 34 1 0 -1.694862 0.379526 1.993341 35 1 0 -0.095329 -2.053766 -1.672940 36 1 0 -1.753115 -2.610066 -1.391949 37 1 0 -0.396285 -3.451839 -0.632652 38 1 0 -1.016343 1.248799 -1.307201 39 1 0 -2.679267 0.054689 -2.541715 40 1 0 -5.972496 -1.239919 0.903190 41 1 0 -5.070491 -0.274801 -3.173315 42 1 0 -3.641612 1.975405 2.345259 43 1 0 3.068411 -1.165643 3.226097 44 1 0 -3.080686 4.355174 -1.014045 45 1 0 5.090462 -0.809706 2.300135 46 1 0 3.118765 -0.260761 -1.459934 47 1 0 7.229062 -0.182795 1.282640 48 1 0 5.277249 0.366212 -2.497532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943243 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332899 8.664676 3.074768 4.847738 7 N 5.856309 4.484852 6.289340 2.842635 1.350046 8 N 7.009583 4.503286 5.883111 4.799253 2.183849 9 N 9.330414 12.811242 15.677439 9.461604 11.191189 10 C 3.789589 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546228 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155522 7.802878 2.979313 4.287146 16 C 5.207235 1.352726 3.580033 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311111 5.653467 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786601 3.390834 5.781625 4.212136 1.339416 22 C 1.711089 5.990288 10.101596 5.032799 5.785771 23 C 7.458878 3.584344 1.339437 4.976827 4.850255 24 C 3.972556 7.617691 11.062501 5.106268 6.648226 25 C 6.974714 4.991028 6.162937 4.057804 2.083522 26 C 4.695920 8.697741 12.363214 6.455186 7.737903 27 C 4.961596 8.044990 10.990553 4.849336 6.798666 28 C 6.066682 9.968524 13.455871 7.379320 8.784115 29 C 6.276375 9.402481 12.201062 6.018517 7.966110 30 C 6.750103 10.289759 13.386484 7.195545 8.890152 31 C 8.173336 11.677431 14.638255 8.422948 10.142661 32 H 2.790240 2.397233 6.054447 3.295109 4.035032 33 H 3.243325 3.870588 7.397826 2.522837 2.072604 34 H 3.182738 2.295024 6.430909 3.338766 2.055169 35 H 4.383061 4.983769 6.920710 2.503429 5.177216 36 H 4.821976 3.978225 5.432551 3.082300 5.112512 37 H 3.909368 4.680387 7.044878 3.826659 5.900493 38 H 5.133783 4.527407 6.309832 0.971590 2.521693 39 H 6.389514 4.478478 4.487105 2.327576 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588290 4.749391 5.414549 42 H 5.646906 2.978774 5.845181 4.862382 2.124134 43 H 2.443596 6.793186 11.058125 6.062242 6.581112 44 H 7.928752 5.984974 6.573574 4.656920 3.121043 45 H 4.426280 8.665319 12.604263 6.936572 7.929329 46 H 4.887388 7.431156 10.068709 3.949963 6.183547 47 H 6.765480 10.820590 14.446827 8.406788 9.665283 48 H 7.096326 9.881649 12.314772 6.193426 8.313520 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892856 12.978282 0.000000 10 C 3.201721 2.956234 4.401331 10.330043 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566753 2.419630 3.593833 10.407246 1.543436 13 C 4.633328 3.283990 4.146959 11.748496 1.526391 14 C 2.979863 5.376045 6.881344 10.007342 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501962 4.074038 4.241494 12.865149 2.558287 17 C 5.432583 3.606510 4.522703 12.103232 2.540016 18 C 1.375468 6.055664 7.805570 6.845281 4.386277 19 C 6.824035 4.961760 4.702982 14.149094 3.846347 20 C 6.767487 4.573752 4.959384 13.448194 3.829147 21 C 6.072390 2.197268 1.320271 12.451560 3.520097 22 C 2.308807 6.449263 7.896598 7.754570 4.738723 23 C 7.343764 5.146061 5.023720 14.388273 4.310674 24 C 2.447193 6.821707 8.732723 5.378979 5.498699 25 C 6.500343 1.320424 1.351861 12.040458 4.057646 26 C 3.733090 7.961526 9.779835 4.820118 6.771601 27 C 2.817654 6.710125 8.804730 4.821594 5.576584 28 C 4.863262 8.853739 10.760730 3.501611 7.872555 29 C 4.198953 7.743146 9.879590 3.502704 6.867390 30 C 5.053795 8.759782 10.810601 2.586403 7.918517 31 C 6.446536 9.909917 11.985982 1.159346 9.237307 32 H 3.318469 4.919018 5.906097 10.903082 2.133281 33 H 3.002750 2.713710 4.197053 9.435358 2.149533 34 H 3.964428 3.294983 3.911356 11.009300 2.193960 35 H 2.723062 5.313460 7.082247 9.197592 2.807668 36 H 4.011513 5.450437 6.766850 10.951534 2.749296 37 H 3.221724 6.383481 7.831531 10.053600 3.485251 38 H 3.781992 2.024126 4.125277 9.690070 1.926925 39 H 5.189269 3.556995 4.898070 11.383596 2.705870 40 H 7.565889 5.763475 5.182578 15.000249 4.704875 41 H 7.498181 5.183098 5.600943 13.838214 4.699006 42 H 6.375135 3.221530 2.147717 13.011093 3.913943 43 H 3.347980 7.278394 8.620440 7.726033 5.746742 44 H 7.231649 2.096506 2.143625 12.286172 4.891620 45 H 4.093629 8.313297 9.966640 5.620306 7.049278 46 H 2.434546 6.011692 8.165367 5.639197 4.812374 47 H 5.827070 9.776200 11.615172 3.481901 8.842566 48 H 4.825738 7.930039 10.131640 3.483990 7.206163 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389901 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528273 6.988321 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154756 26 C 6.146770 6.635923 8.274184 6.575664 4.716039 27 C 5.187957 5.823431 7.003799 5.292693 4.105374 28 C 7.332084 7.776320 9.373384 7.633564 5.959289 29 C 6.545842 7.093226 8.268655 6.555639 5.487093 30 C 7.507947 7.980722 9.375634 7.629161 6.285987 31 C 8.879506 9.308843 10.672513 8.926970 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155421 3.522550 1.086930 2.716079 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681650 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652005 6.463825 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942927 2.859631 3.754555 6.230478 5.511267 43 H 4.934081 5.325253 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334676 6.778889 8.536798 6.902040 4.844268 46 H 4.531228 5.256051 6.165901 4.509328 3.695564 47 H 8.270657 8.661513 10.351785 8.615395 6.853900 48 H 7.004953 7.550328 8.521477 6.865165 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185162 6.825057 4.135122 4.807206 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523832 4.143242 7.337622 5.119456 4.774762 26 C 9.087277 9.062014 2.503305 10.448240 10.429214 27 C 8.077986 7.488743 2.473292 9.367051 8.854535 28 C 10.277129 10.048684 3.768772 11.628326 11.426178 29 C 9.392898 8.650047 3.749521 10.663367 10.002917 30 C 10.419166 9.869253 4.258906 11.731107 11.237903 31 C 11.761242 11.082806 5.685944 13.057178 12.439401 32 H 2.761582 3.824063 4.306196 3.977805 4.789455 33 H 4.117272 4.454048 3.617666 5.440106 5.704796 34 H 2.947996 4.202088 4.637297 4.235029 5.204269 35 H 4.566872 3.786206 4.039151 5.583879 4.947036 36 H 3.394651 2.931281 5.316834 4.169761 3.784820 37 H 4.568019 4.564957 4.303039 5.521100 5.514581 38 H 3.952273 2.851352 4.887852 4.999288 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694969 7.053574 4.010628 5.209779 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392088 4.657557 8.076699 5.859172 5.171173 45 H 9.207920 9.452218 2.733507 10.575138 10.796882 46 H 7.318932 6.535607 2.657481 8.560206 7.886828 47 H 11.204510 11.073741 4.641905 12.566112 12.451267 48 H 9.732037 8.733670 4.614226 10.944495 10.048946 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878576 2.532867 9.734273 0.000000 25 C 2.085930 7.652771 5.207255 8.105098 0.000000 26 C 8.906056 3.021466 11.032089 1.398743 9.206068 27 C 8.104374 3.763967 9.682223 1.398494 7.991899 28 C 9.983138 4.400942 12.126401 2.417226 10.079462 29 C 9.272606 4.943521 10.907279 2.417659 8.979586 30 C 10.153708 5.204283 12.074606 2.792577 9.980227 31 C 11.406184 6.607973 13.338696 4.219634 11.089594 32 H 4.768569 4.223062 4.824139 5.677384 5.909251 33 H 3.240420 3.776882 6.089426 4.642013 3.879258 34 H 2.643291 4.396709 5.189317 5.919739 4.126105 35 H 6.313287 4.840976 5.711872 4.818386 6.491319 36 H 5.974599 5.788528 4.304079 6.340358 6.423949 37 H 6.864766 4.694049 5.912776 5.331809 7.509856 38 H 3.744700 5.587408 5.047728 5.585457 3.223565 39 H 4.672182 7.181952 3.363874 7.314763 4.223450 40 H 4.584976 8.497380 2.156069 9.953545 5.815334 41 H 5.640007 9.352901 2.136454 9.738870 5.285546 42 H 1.077141 6.814442 4.892896 8.220883 3.142381 43 H 7.503664 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501055 5.733567 8.715812 1.076988 45 H 9.008627 2.724177 11.278827 2.156086 9.527881 46 H 7.515237 4.023432 8.777870 2.138730 7.299225 47 H 10.822123 5.060444 13.114494 3.397066 10.976548 48 H 9.635645 5.881501 11.055419 3.397676 9.127201 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114936 8.060055 7.489069 8.365824 33 H 5.695707 4.976485 6.799525 6.207605 7.024774 34 H 6.917448 6.425254 8.151042 7.736712 8.517259 35 H 6.166108 4.570981 7.090872 5.751037 6.917365 36 H 7.647264 6.265176 8.686722 7.492938 8.623367 37 H 6.512474 5.468164 7.586729 6.707482 7.675704 38 H 6.887033 5.273191 7.747538 6.349472 7.517192 39 H 8.693798 6.914008 9.572502 7.983096 9.260645 40 H 11.119433 10.200986 12.348086 11.524668 12.538538 41 H 11.113130 9.380814 12.035425 10.449415 11.737684 42 H 9.182983 8.602503 10.339673 9.826356 10.637057 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819649 8.462151 10.591187 9.341064 10.375153 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341728 3.322683 0.000000 34 H 9.886200 2.565255 1.773228 0.000000 35 H 8.152849 3.051509 4.234166 4.681991 0.000000 36 H 9.892025 2.505135 4.715656 4.516773 1.771068 37 H 8.973439 2.479930 4.891425 4.823018 1.768440 38 H 8.687986 4.021713 2.538026 3.479885 3.448038 39 H 10.405958 4.269856 4.487346 4.652022 3.446315 40 H 13.891122 4.515134 6.118417 4.702040 6.468376 41 H 12.874676 5.757678 6.553064 6.206235 5.492547 42 H 11.935946 4.685965 3.633571 2.541753 6.704943 43 H 6.618129 5.157118 4.593346 5.157132 5.899032 44 H 11.396492 6.843621 4.765999 5.174036 7.100775 45 H 4.570972 6.836608 5.865840 6.895580 6.650221 46 H 4.586522 5.539875 4.524858 5.958698 3.686548 47 H 2.666467 8.938911 7.668174 8.969823 8.116816 48 H 2.667200 8.010819 6.718758 8.293278 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046414 4.599159 2.390657 0.000000 40 H 4.994811 6.192377 5.970176 4.938495 0.000000 41 H 4.430769 6.196510 4.715915 2.495081 4.285202 42 H 6.209644 6.989640 4.556365 5.338330 4.225031 43 H 6.830800 5.667518 6.562434 8.233631 9.334850 44 H 7.100692 8.264437 3.741259 4.581385 6.583572 45 H 7.981686 6.759179 7.385349 9.195617 11.159102 46 H 5.409165 4.819019 4.404681 5.906516 9.444264 47 H 9.681146 8.514747 8.760334 10.623422 13.249250 48 H 7.714050 7.088320 6.465690 7.962735 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391718 7.460997 0.000000 44 H 5.482558 4.154860 9.288145 0.000000 45 H 11.553776 9.165587 2.252284 10.218974 0.000000 46 H 8.366587 8.073575 4.772865 7.742019 4.281010 47 H 13.082164 11.133667 4.696172 11.496035 2.449883 48 H 10.389576 10.275612 6.323407 9.379106 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952915764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554675169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000698 -0.000003308 -0.000001895 2 9 0.000000393 -0.000003645 -0.000001202 3 9 0.000000395 -0.000000272 -0.000000819 4 8 -0.000000168 0.000001166 0.000000730 5 7 -0.000000843 -0.000001751 0.000003071 6 7 0.000000233 0.000000234 -0.000001547 7 7 -0.000000835 -0.000000410 0.000003932 8 7 -0.000001390 -0.000002827 0.000005378 9 7 -0.000000217 0.000005375 0.000000845 10 6 0.000000308 -0.000000026 -0.000000372 11 6 0.000000453 -0.000000755 -0.000001957 12 6 -0.000000365 -0.000001830 0.000001324 13 6 -0.000000072 -0.000000436 0.000000053 14 6 0.000000794 0.000000983 -0.000003437 15 6 0.000000426 -0.000001103 -0.000001873 16 6 0.000000126 -0.000002101 -0.000000727 17 6 -0.000000097 0.000001330 -0.000000164 18 6 0.000000273 -0.000000598 -0.000001270 19 6 0.000000722 -0.000001976 -0.000000755 20 6 0.000000092 0.000001419 -0.000000279 21 6 -0.000000950 -0.000002932 0.000003878 22 6 0.000000451 -0.000002563 -0.000001593 23 6 -0.000000243 -0.000000364 -0.000000898 24 6 0.000000298 0.000000726 -0.000000734 25 6 -0.000001091 -0.000000534 0.000005360 26 6 0.000000189 0.000000000 -0.000000682 27 6 0.000000127 0.000002639 -0.000000602 28 6 0.000000187 0.000001239 -0.000000315 29 6 -0.000000246 0.000003830 -0.000000030 30 6 -0.000000074 0.000003118 -0.000000009 31 6 -0.000000588 0.000004491 0.000000598 32 1 0.000000647 -0.000001936 -0.000002613 33 1 -0.000000404 -0.000001684 0.000001792 34 1 -0.000000063 -0.000003394 0.000000680 35 1 0.000000623 0.000002285 -0.000002722 36 1 0.000000855 0.000001369 -0.000003412 37 1 0.000001113 0.000000756 -0.000004665 38 1 -0.000000587 0.000001458 0.000001965 39 1 -0.000000156 0.000002663 0.000000347 40 1 0.000000367 -0.000003341 -0.000001376 41 1 -0.000000060 0.000002695 -0.000000081 42 1 -0.000000478 -0.000004521 0.000002908 43 1 0.000000522 -0.000003507 -0.000001599 44 1 -0.000001557 0.000000371 0.000006304 45 1 0.000000355 -0.000001441 -0.000001264 46 1 0.000000031 0.000003119 -0.000000338 47 1 0.000000079 0.000000697 -0.000000400 48 1 -0.000000270 0.000005292 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000079 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= 4.73D-11 DEPred=-2.34D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.42290135D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005105 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 -0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 0.00001 0.00001 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96712 -0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24149 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17318 -0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03715 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00001 -0.00001 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12746 0.00000 0.00000 0.00001 0.00001 1.12747 D55 -0.97146 0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06656 0.00000 0.00000 0.00001 0.00001 -3.06655 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13801 0.00000 0.00000 0.00001 0.00001 -3.13799 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11160 -0.00000 0.00000 0.00001 0.00001 -3.11159 D61 1.07266 -0.00000 0.00000 0.00001 0.00001 1.07267 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84895 -0.00000 0.00000 -0.00002 -0.00002 1.84893 D64 -1.28493 -0.00000 0.00000 -0.00003 -0.00003 -1.28496 D65 -2.27319 -0.00000 0.00000 -0.00003 -0.00003 -2.27321 D66 0.87611 -0.00000 0.00000 -0.00003 -0.00003 0.87609 D67 -0.18246 -0.00000 0.00000 -0.00003 -0.00003 -0.18249 D68 2.96684 -0.00000 0.00000 -0.00003 -0.00003 2.96682 D69 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 0.00000 0.00000 -0.00000 -0.00000 3.13617 D78 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 0.00000 -0.00005 -0.00005 -3.05224 D90 0.08930 -0.00000 0.00000 -0.00005 -0.00005 0.08925 D91 0.09314 -0.00000 0.00000 -0.00006 -0.00006 0.09309 D92 -3.04855 -0.00000 0.00000 -0.00006 -0.00006 -3.04861 D93 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.570973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575572 2.602844 2 9 0 -3.555521 -0.939217 1.736257 3 9 0 -6.925953 -0.954103 -1.501489 4 8 0 -0.782207 0.310155 -1.217504 5 7 0 -2.177682 1.986195 0.806248 6 7 0 1.561678 -1.046282 0.238705 7 7 0 -1.968599 2.726232 -0.303370 8 7 0 -3.789757 3.459413 0.799852 9 7 0 8.652830 0.785340 -1.743779 10 6 0 -1.501968 -0.187010 -0.117407 11 6 0 -0.865041 -1.549563 0.272165 12 6 0 -1.372007 0.812385 1.051574 13 6 0 -2.968246 -0.396562 -0.486174 14 6 0 -0.773316 -2.476897 -0.936307 15 6 0 0.490033 -1.368809 0.889338 16 6 0 -3.929120 -0.765158 0.447850 17 6 0 -3.408111 -0.224599 -1.795767 18 6 0 2.653999 -0.937592 1.067521 19 6 0 -5.261119 -0.958830 0.142343 20 6 0 -4.735913 -0.409041 -2.155710 21 6 0 -3.272586 2.426756 1.439593 22 6 0 2.394062 -1.187704 2.387595 23 6 0 -5.639506 -0.773214 -1.175268 24 6 0 3.949916 -0.572970 0.485797 25 6 0 -2.960333 3.596861 -0.258775 26 6 0 5.119906 -0.547938 1.251943 27 6 0 4.023288 -0.240715 -0.870672 28 6 0 6.329639 -0.198253 0.684512 29 6 0 5.228558 0.109687 -1.449178 30 6 0 6.390560 0.133345 -0.673024 31 6 0 7.638657 0.493247 -1.263970 32 1 0 -1.521595 -1.989181 1.023944 33 1 0 -0.327902 1.109804 1.131730 34 1 0 -1.694881 0.379517 1.993348 35 1 0 -0.095304 -2.053725 -1.672950 36 1 0 -1.753094 -2.610026 -1.391979 37 1 0 -0.396272 -3.451808 -0.632680 38 1 0 -1.016360 1.248833 -1.307185 39 1 0 -2.679272 0.054735 -2.541711 40 1 0 -5.972490 -1.239970 0.903167 41 1 0 -5.070489 -0.274775 -3.173321 42 1 0 -3.641638 1.975375 2.345291 43 1 0 3.068412 -1.165606 3.226093 44 1 0 -3.080747 4.355184 -1.013991 45 1 0 5.090445 -0.809573 2.300164 46 1 0 3.118808 -0.260888 -1.459976 47 1 0 7.229056 -0.182707 1.282666 48 1 0 5.277303 0.366041 -2.497575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524669 4.239918 6.278903 0.000000 5 N 4.943219 3.364728 6.042937 2.975237 0.000000 6 N 2.557741 5.332903 8.664679 3.074779 4.847766 7 N 5.856287 4.484854 6.289333 2.842639 1.350046 8 N 7.009557 4.503295 5.883113 4.799261 2.183849 9 N 9.330413 12.811268 15.677463 9.461643 11.191277 10 C 3.789577 2.866873 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546206 2.881776 6.362777 2.397668 1.444689 13 C 4.969317 2.361899 4.123732 2.411029 2.823629 14 C 3.953803 4.153038 6.363433 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287151 16 C 5.207227 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741482 3.629332 18 C 2.534165 6.245427 9.918446 4.311116 5.653489 19 C 6.516559 2.334526 2.339633 4.849759 4.315266 20 C 7.348904 4.101441 2.349761 4.126653 4.588562 21 C 5.786575 3.390846 5.781631 4.212143 1.339416 22 C 1.711089 5.990286 10.101595 5.032793 5.785770 23 C 7.458874 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617702 11.062509 5.106284 6.648269 25 C 6.974690 4.991033 6.162934 4.057811 2.083522 26 C 4.695918 8.697741 12.363215 6.455186 7.737911 27 C 4.961600 8.045019 10.990575 4.849384 6.798766 28 C 6.066680 9.968530 13.455878 7.379329 8.784142 29 C 6.276377 9.402512 12.201087 6.018567 7.966217 30 C 6.750103 10.289779 13.386501 7.195575 8.890223 31 C 8.173335 11.677454 14.638275 8.422982 10.142741 32 H 2.790246 2.397222 6.054444 3.295107 4.035029 33 H 3.243299 3.870589 7.397826 2.522841 2.072603 34 H 3.182716 2.295025 6.430906 3.338766 2.055168 35 H 4.383063 4.983765 6.920717 2.503437 5.177227 36 H 4.821988 3.978216 5.432545 3.082292 5.112507 37 H 3.909391 4.680367 7.044864 3.826661 5.900493 38 H 5.133768 4.527410 6.309831 0.971590 2.521700 39 H 6.389510 4.478477 4.487106 2.327578 3.897558 40 H 6.933890 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588292 4.749393 5.414545 42 H 5.646878 2.978790 5.845194 4.862388 2.124133 43 H 2.443595 6.793184 11.058124 6.062235 6.581110 44 H 7.928728 5.984978 6.573568 4.656926 3.121042 45 H 4.426277 8.665305 12.604256 6.936556 7.929298 46 H 4.887394 7.431197 10.068738 3.950037 6.183685 47 H 6.765477 10.820589 14.446829 8.406789 9.665290 48 H 7.096329 9.881691 12.314805 6.193493 8.313660 6 7 8 9 10 6 N 0.000000 7 N 5.195052 0.000000 8 N 7.018121 2.251947 0.000000 9 N 7.587458 10.892961 12.978393 0.000000 10 C 3.201733 2.956232 4.401334 10.330076 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566778 2.419629 3.593833 10.407309 1.543437 13 C 4.633335 3.283984 4.146961 11.748526 1.526391 14 C 2.979851 5.376045 6.881347 10.007319 2.538723 15 C 1.294515 4.923087 6.452622 8.843354 2.525520 16 C 5.501967 4.074037 4.241500 12.865176 2.558287 17 C 5.432591 3.606500 4.522702 12.103263 2.540017 18 C 1.375469 6.055689 7.805593 6.845281 4.386285 19 C 6.824038 4.961756 4.702987 14.149118 3.846347 20 C 6.767493 4.573743 4.959384 13.448222 3.829148 21 C 6.072416 2.197269 1.320270 12.451653 3.520101 22 C 2.308807 6.449264 7.896596 7.754568 4.738721 23 C 7.343768 5.146055 5.023723 14.388299 4.310675 24 C 2.447194 6.821756 8.732771 5.378979 5.498715 25 C 6.500373 1.320424 1.351861 12.040575 4.057647 26 C 3.733093 7.961539 9.779843 4.820117 6.771603 27 C 2.817655 6.710240 8.804843 4.821593 5.576625 28 C 4.863265 8.853773 10.760762 3.501609 7.872565 29 C 4.198955 7.743272 9.879716 3.502704 6.867432 30 C 5.053797 8.759866 10.810686 2.586403 7.918544 31 C 6.446538 9.910012 11.986081 1.159346 9.237336 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002784 2.713713 4.197051 9.435432 2.149535 34 H 3.964449 3.294982 3.911354 11.009356 2.193959 35 H 2.723042 5.313471 7.082260 9.197563 2.807675 36 H 4.011501 5.450428 6.766846 10.951508 2.749291 37 H 3.221713 6.383482 7.831530 10.053567 3.485251 38 H 3.782012 2.024132 4.125287 9.690133 1.926924 39 H 5.189278 3.556982 4.898066 11.383629 2.705870 40 H 7.565891 5.763474 5.182586 15.000273 4.704876 41 H 7.498186 5.183086 5.600941 13.838241 4.699006 42 H 6.375157 3.221530 2.147717 13.011173 3.913947 43 H 3.347980 7.278393 8.620436 7.726031 5.746740 44 H 7.231680 2.096506 2.143625 12.286301 4.891619 45 H 4.093633 8.313267 9.966602 5.620303 7.049265 46 H 2.434546 6.011849 8.165520 5.639197 4.812434 47 H 5.827074 9.776211 11.615179 3.481899 8.842568 48 H 4.825739 7.930204 10.131809 3.483992 7.206218 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057471 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847732 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389920 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858846 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372746 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528307 6.988334 5.287366 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635930 8.274187 6.575666 4.716040 27 C 5.187959 5.823509 7.003832 5.292658 4.105377 28 C 7.332086 7.776341 9.373393 7.633561 5.959291 29 C 6.545844 7.093306 8.268691 6.555604 5.487096 30 C 7.507949 7.980775 9.375657 7.629141 6.285988 31 C 8.879507 9.308901 10.672540 8.926948 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164084 2.621315 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155428 3.522559 1.086930 2.716072 36 H 2.163931 4.222449 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216872 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552344 4.882936 40 H 5.155584 5.039705 3.415712 5.651996 6.463822 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511269 43 H 4.934082 5.325252 7.128365 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334680 6.778865 8.536788 6.902058 4.844271 46 H 4.531230 5.256159 6.165948 4.509274 3.695567 47 H 8.270659 8.661518 10.351787 8.615399 6.853902 48 H 7.004954 7.550430 8.521524 6.865118 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742103 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185165 6.825078 4.135131 4.807210 22 C 6.627502 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711515 1.466544 9.225509 9.080092 25 C 4.523834 4.143236 7.337646 5.119456 4.774756 26 C 9.087278 9.062017 2.503306 10.448240 10.429217 27 C 8.078015 7.488774 2.473294 9.367075 8.854561 28 C 10.277136 10.048694 3.768772 11.628332 11.426187 29 C 9.392930 8.650082 3.749522 10.663394 10.002947 30 C 10.419187 9.869276 4.258907 11.731124 11.237924 31 C 11.761265 11.082833 5.685944 13.057199 12.439425 32 H 2.761575 3.824064 4.306196 3.977799 4.789456 33 H 4.117273 4.454049 3.617691 5.440106 5.704797 34 H 2.947994 4.202084 4.637315 4.235026 5.204266 35 H 4.566874 3.786221 4.039134 5.583881 4.947049 36 H 3.394642 2.931277 5.316827 4.169752 3.784816 37 H 4.568003 4.564956 4.303036 5.521082 5.514576 38 H 3.952275 2.851348 4.887865 4.999288 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345662 4.694975 7.053590 4.010643 5.209788 43 H 7.539526 8.249238 2.209788 8.884444 9.510189 44 H 5.392088 4.657548 8.076725 5.859170 5.171163 45 H 9.207909 9.452211 2.733507 10.575128 10.796876 46 H 7.318973 6.535651 2.657482 8.560240 7.886864 47 H 11.204511 11.073745 4.641905 12.566112 12.451271 48 H 9.732079 8.733716 4.614227 10.944532 10.048986 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878618 2.532867 9.734282 0.000000 25 C 2.085930 7.652770 5.207253 8.105148 0.000000 26 C 8.906062 3.021462 11.032092 1.398743 9.206079 27 C 8.104474 3.763970 9.682247 1.398495 7.992019 28 C 9.983164 4.400940 12.126409 2.417226 10.079497 29 C 9.272716 4.943522 10.907307 2.417659 8.979720 30 C 10.153781 5.204282 12.074625 2.792577 9.980318 31 C 11.406267 6.607972 13.338717 4.219634 11.089699 32 H 4.768568 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776881 6.089427 4.642057 3.879259 34 H 2.643290 4.396711 5.189314 5.919770 4.126103 35 H 6.313299 4.840967 5.711879 4.818365 6.491333 36 H 5.974598 5.788530 4.304072 6.340344 6.423942 37 H 6.864766 4.694059 5.912764 5.331796 7.509857 38 H 3.744709 5.587405 5.047727 5.585486 3.223574 39 H 4.672182 7.181951 3.363874 7.314777 4.223441 40 H 4.584987 8.497379 2.156068 9.953554 5.815336 41 H 5.640009 9.352901 2.136455 9.738880 5.285537 42 H 1.077141 6.814436 4.892908 8.220918 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501054 5.733561 8.715865 1.076988 45 H 9.008590 2.724171 11.278820 2.156087 9.527846 46 H 7.515374 4.023436 8.777903 2.138731 7.299388 47 H 10.822126 5.060440 13.114496 3.397067 10.976558 48 H 9.635790 5.881503 11.055456 3.397677 9.127380 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695716 4.976582 6.799550 6.207702 7.024838 34 H 6.917455 6.425321 8.151061 7.736782 8.517305 35 H 6.166102 4.570936 7.090861 5.750994 6.917338 36 H 7.647265 6.265140 8.686716 7.492901 8.623345 37 H 6.512487 5.468114 7.586731 6.707430 7.675678 38 H 6.887038 5.273267 7.747556 6.349553 7.517243 39 H 8.693802 6.914041 9.572513 7.983133 9.260670 40 H 11.119434 10.201009 12.348091 11.524694 12.538555 41 H 11.113133 9.380838 12.035433 10.449442 11.737703 42 H 9.182984 8.602591 10.339692 9.826453 10.637119 43 H 2.913317 4.307053 4.246294 5.305730 5.284606 44 H 9.819662 8.462277 10.591226 9.341208 10.375251 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341797 3.322684 0.000000 34 H 9.886252 2.565250 1.773227 0.000000 35 H 8.152821 3.051509 4.234176 4.681993 0.000000 36 H 9.892000 2.505139 4.715656 4.516768 1.771068 37 H 8.973408 2.479925 4.891433 4.823014 1.768440 38 H 8.688043 4.021711 2.538032 3.479888 3.448046 39 H 10.405987 4.269859 4.487346 4.652017 3.446336 40 H 13.891142 4.515127 6.118418 4.702039 6.468375 41 H 12.874698 5.757680 6.553064 6.206231 5.492562 42 H 11.936018 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593343 5.157133 5.899024 44 H 11.396607 6.843618 4.766001 5.174035 7.100789 45 H 4.570970 6.836613 5.865810 6.895558 6.650229 46 H 4.586521 5.539872 4.524991 5.958788 3.686480 47 H 2.666466 8.938913 7.668180 8.969828 8.116812 48 H 2.667200 8.010816 6.718881 8.293366 5.949805 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046414 4.599166 2.390649 0.000000 40 H 4.994802 6.192355 5.970177 4.938494 0.000000 41 H 4.430766 6.196508 4.715910 2.495081 4.285203 42 H 6.209645 6.989638 4.556373 5.338333 4.225049 43 H 6.830802 5.667529 6.562430 8.233630 9.334850 44 H 7.100682 8.264438 3.741266 4.581372 6.583572 45 H 7.981702 6.759218 7.385328 9.195611 11.159093 46 H 5.409112 4.818939 4.404795 5.906564 9.444296 47 H 9.681148 8.514763 8.760338 10.623427 13.249250 48 H 7.714000 7.088248 6.465798 7.962785 11.861794 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482545 4.154861 9.288143 0.000000 45 H 11.553771 9.165547 2.252270 10.218939 0.000000 46 H 8.366620 8.073696 4.772871 7.742190 4.281011 47 H 13.082168 11.133665 4.696164 11.496048 2.449882 48 H 10.389614 10.275740 6.323411 9.379301 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2936699144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538458690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 808 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1329 227. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000541 -0.000003493 -0.000002298 2 9 0.000000328 -0.000003695 -0.000000838 3 9 0.000000073 -0.000000312 -0.000000983 4 8 -0.000000217 0.000001695 0.000000506 5 7 -0.000000473 -0.000002047 0.000002947 6 7 0.000000421 0.000000189 -0.000001206 7 7 -0.000001176 -0.000000105 0.000004186 8 7 -0.000000987 -0.000001994 0.000004901 9 7 -0.000000552 0.000005498 0.000000919 10 6 -0.000000263 -0.000000684 0.000000260 11 6 0.000000570 -0.000000598 -0.000002012 12 6 -0.000000166 -0.000002059 0.000001358 13 6 0.000000229 -0.000000262 -0.000000626 14 6 0.000000775 0.000001098 -0.000003162 15 6 0.000000522 -0.000001067 -0.000001760 16 6 0.000000366 -0.000001875 -0.000000820 17 6 0.000000026 0.000001341 0.000000110 18 6 0.000000414 -0.000000586 -0.000001298 19 6 -0.000000112 -0.000002065 -0.000001207 20 6 -0.000000059 0.000001345 -0.000000176 21 6 -0.000000693 -0.000003389 0.000003480 22 6 0.000000512 -0.000002469 -0.000001675 23 6 0.000000603 -0.000000251 -0.000000511 24 6 0.000000064 0.000000633 -0.000000911 25 6 -0.000001510 -0.000000802 0.000005266 26 6 0.000000206 0.000000019 -0.000001012 27 6 -0.000000119 0.000002579 -0.000000109 28 6 -0.000000065 0.000001196 -0.000000436 29 6 -0.000000074 0.000003849 0.000000155 30 6 -0.000000160 0.000003177 0.000000151 31 6 0.000000148 0.000004356 0.000000385 32 1 0.000000752 -0.000001991 -0.000002556 33 1 -0.000000345 -0.000001723 0.000001640 34 1 -0.000000099 -0.000003379 0.000000806 35 1 0.000000589 0.000002334 -0.000002747 36 1 0.000000767 0.000001318 -0.000003472 37 1 0.000001151 0.000000738 -0.000004699 38 1 -0.000000458 0.000001501 0.000001907 39 1 -0.000000167 0.000002606 0.000000322 40 1 0.000000493 -0.000003329 -0.000001311 41 1 -0.000000090 0.000002690 0.000000024 42 1 -0.000000772 -0.000004597 0.000003253 43 1 0.000000487 -0.000003422 -0.000001641 44 1 -0.000001607 0.000000329 0.000006466 45 1 0.000000334 -0.000001497 -0.000001155 46 1 -0.000000040 0.000003134 -0.000000370 47 1 0.000000094 0.000000698 -0.000000441 48 1 -0.000000259 0.000005369 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006466 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000085 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= -5.14D-11 DEPred=-2.57D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.28516094D-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: 0.45239 0.54761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002790 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 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 -0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 -0.00000 0.00000 1.87186 A10 1.89721 -0.00000 -0.00000 0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 -0.00000 0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 0.00000 1.90744 A27 2.13909 0.00000 -0.00000 0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.561530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575597 2.602846 2 9 0 -3.555522 -0.939198 1.736264 3 9 0 -6.925957 -0.954090 -1.501479 4 8 0 -0.782204 0.310135 -1.217509 5 7 0 -2.177664 1.986195 0.806233 6 7 0 1.561674 -1.046289 0.238710 7 7 0 -1.968576 2.726225 -0.303389 8 7 0 -3.789731 3.459421 0.799827 9 7 0 8.652809 0.785391 -1.743775 10 6 0 -1.501966 -0.187021 -0.117408 11 6 0 -0.865044 -1.549574 0.272172 12 6 0 -1.371996 0.812381 1.051566 13 6 0 -2.968245 -0.396566 -0.486172 14 6 0 -0.773325 -2.476915 -0.936295 15 6 0 0.490031 -1.368822 0.889342 16 6 0 -3.929121 -0.765147 0.447855 17 6 0 -3.408109 -0.224612 -1.795767 18 6 0 2.653996 -0.937602 1.067525 19 6 0 -5.261121 -0.958813 0.142352 20 6 0 -4.735913 -0.409048 -2.155706 21 6 0 -3.272567 2.426764 1.439574 22 6 0 2.394061 -1.187723 2.387598 23 6 0 -5.639508 -0.773207 -1.175260 24 6 0 3.949910 -0.572971 0.485801 25 6 0 -2.960306 3.596859 -0.258801 26 6 0 5.119908 -0.547973 1.251936 27 6 0 4.023270 -0.240670 -0.870658 28 6 0 6.329637 -0.198276 0.684506 29 6 0 5.228537 0.109745 -1.449163 30 6 0 6.390547 0.133369 -0.673020 31 6 0 7.638640 0.493285 -1.263965 32 1 0 -1.521599 -1.989185 1.023953 33 1 0 -0.327890 1.109794 1.131717 34 1 0 -1.694871 0.379523 1.993344 35 1 0 -0.095317 -2.053747 -1.672944 36 1 0 -1.753105 -2.610047 -1.391963 37 1 0 -0.396279 -3.451825 -0.632664 38 1 0 -1.016351 1.248815 -1.307194 39 1 0 -2.679269 0.054710 -2.541713 40 1 0 -5.972493 -1.239943 0.903179 41 1 0 -5.070490 -0.274789 -3.173318 42 1 0 -3.641624 1.975392 2.345274 43 1 0 3.068412 -1.165626 3.226096 44 1 0 -3.080714 4.355178 -1.014021 45 1 0 5.090454 -0.809647 2.300147 46 1 0 3.118784 -0.260818 -1.459953 47 1 0 7.229060 -0.182757 1.282652 48 1 0 5.277273 0.366135 -2.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524676 4.239918 6.278902 0.000000 5 N 4.943232 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332901 8.664677 3.074773 4.847751 7 N 5.856299 4.484853 6.289337 2.842637 1.350046 8 N 7.009572 4.503290 5.883112 4.799257 2.183849 9 N 9.330413 12.811254 15.677450 9.461622 11.191230 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809181 12 C 3.546218 2.881775 6.362778 2.397667 1.444690 13 C 4.969321 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979312 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311114 5.653477 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588563 21 C 5.786589 3.390840 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032796 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617696 11.062505 5.106275 6.648246 25 C 6.974703 4.991030 6.162936 4.057808 2.083522 26 C 4.695919 8.697741 12.363214 6.455186 7.737907 27 C 4.961598 8.045003 10.990563 4.849358 6.798712 28 C 6.066681 9.968527 13.455874 7.379324 8.784128 29 C 6.276376 9.402495 12.201074 6.018540 7.966159 30 C 6.750103 10.289768 13.386492 7.195559 8.890185 31 C 8.173335 11.677441 14.638264 8.422963 10.142698 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243313 3.870588 7.397826 2.522839 2.072603 34 H 3.182728 2.295024 6.430908 3.338766 2.055169 35 H 4.383062 4.983767 6.920714 2.503433 5.177221 36 H 4.821982 3.978221 5.432548 3.082296 5.112510 37 H 3.909379 4.680377 7.044871 3.826660 5.900493 38 H 5.133776 4.527408 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897561 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646893 2.978782 5.845187 4.862385 2.124133 43 H 2.443596 6.793185 11.058124 6.062239 6.581111 44 H 7.928741 5.984976 6.573571 4.656923 3.121043 45 H 4.426279 8.665313 12.604260 6.936565 7.929316 46 H 4.887391 7.431175 10.068722 3.949996 6.183610 47 H 6.765478 10.820590 14.446828 8.406789 9.665288 48 H 7.096327 9.881668 12.314787 6.193457 8.313584 6 7 8 9 10 6 N 0.000000 7 N 5.195036 0.000000 8 N 7.018106 2.251947 0.000000 9 N 7.587457 10.892905 12.978334 0.000000 10 C 3.201726 2.956233 4.401333 10.330059 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566765 2.419630 3.593833 10.407275 1.543436 13 C 4.633331 3.283987 4.146960 11.748510 1.526391 14 C 2.979857 5.376045 6.881345 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843353 2.525520 16 C 5.501964 4.074037 4.241497 12.865161 2.558287 17 C 5.432586 3.606506 4.522703 12.103246 2.540017 18 C 1.375469 6.055676 7.805581 6.845281 4.386281 19 C 6.824036 4.961758 4.702984 14.149105 3.846347 20 C 6.767489 4.573748 4.959384 13.448207 3.829148 21 C 6.072402 2.197268 1.320271 12.451603 3.520099 22 C 2.308807 6.449264 7.896598 7.754569 4.738722 23 C 7.343766 5.146058 5.023722 14.388285 4.310675 24 C 2.447193 6.821730 8.732745 5.378979 5.498706 25 C 6.500357 1.320424 1.351861 12.040512 4.057647 26 C 3.733091 7.961533 9.779840 4.820118 6.771602 27 C 2.817654 6.710178 8.804782 4.821594 5.576603 28 C 4.863264 8.853755 10.760746 3.501610 7.872560 29 C 4.198954 7.743204 9.879648 3.502704 6.867409 30 C 5.053796 8.759821 10.810640 2.586403 7.918529 31 C 6.446537 9.909961 11.986028 1.159346 9.237320 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002766 2.713712 4.197052 9.435393 2.149534 34 H 3.964438 3.294982 3.911355 11.009327 2.193959 35 H 2.723052 5.313465 7.082254 9.197578 2.807672 36 H 4.011507 5.450433 6.766848 10.951521 2.749294 37 H 3.221719 6.383481 7.831530 10.053585 3.485251 38 H 3.782001 2.024129 4.125282 9.690099 1.926924 39 H 5.189273 3.556989 4.898068 11.383611 2.705870 40 H 7.565890 5.763474 5.182582 15.000260 4.704876 41 H 7.498183 5.183092 5.600942 13.838226 4.699006 42 H 6.375145 3.221530 2.147717 13.011130 3.913945 43 H 3.347980 7.278394 8.620439 7.726032 5.746741 44 H 7.231664 2.096506 2.143625 12.286232 4.891619 45 H 4.093631 8.313285 9.966624 5.620305 7.049272 46 H 2.434546 6.011763 8.165437 5.639197 4.812401 47 H 5.827072 9.776206 11.615177 3.481900 8.842567 48 H 4.825738 7.930114 10.131717 3.483991 7.206188 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847735 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389910 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709461 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528289 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635927 8.274186 6.575665 4.716039 27 C 5.187958 5.823466 7.003814 5.292677 4.105376 28 C 7.332085 7.776330 9.373389 7.633562 5.959290 29 C 6.545843 7.093263 8.268672 6.555623 5.487095 30 C 7.507948 7.980747 9.375645 7.629152 6.285987 31 C 8.879506 9.308870 10.672525 8.926960 7.694595 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621312 34 H 2.715228 1.085615 2.893406 4.194195 3.008210 35 H 2.151777 4.155425 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039705 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230479 5.511268 43 H 4.934082 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778879 8.536793 6.902047 4.844269 46 H 4.531229 5.256100 6.165922 4.509304 3.695565 47 H 8.270658 8.661516 10.351786 8.615396 6.853901 48 H 7.004954 7.550374 8.521498 6.865144 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185163 6.825067 4.135126 4.807208 22 C 6.627503 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523833 4.143239 7.337633 5.119456 4.774759 26 C 9.087278 9.062016 2.503305 10.448240 10.429215 27 C 8.077999 7.488757 2.473293 9.367062 8.854547 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392913 8.650063 3.749522 10.663380 10.002930 30 C 10.419176 9.869264 4.258906 11.731115 11.237913 31 C 11.761253 11.082818 5.685944 13.057188 12.439412 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617678 5.440106 5.704797 34 H 2.947995 4.202086 4.637306 4.235027 5.204268 35 H 4.566873 3.786214 4.039142 5.583880 4.947042 36 H 3.394647 2.931279 5.316831 4.169757 3.784818 37 H 4.568011 4.564957 4.303038 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694972 7.053581 4.010635 5.209784 43 H 7.539527 8.249238 2.209788 8.884445 9.510189 44 H 5.392088 4.657552 8.076711 5.859171 5.171168 45 H 9.207915 9.452215 2.733507 10.575134 10.796880 46 H 7.318951 6.535627 2.657481 8.560221 7.886844 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732056 8.733691 4.614226 10.944512 10.048964 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878596 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207254 8.105122 0.000000 26 C 8.906060 3.021464 11.032091 1.398743 9.206074 27 C 8.104420 3.763968 9.682234 1.398494 7.991954 28 C 9.983150 4.400941 12.126405 2.417226 10.079480 29 C 9.272656 4.943521 10.907292 2.417659 8.979647 30 C 10.153742 5.204282 12.074615 2.792577 9.980269 31 C 11.406222 6.607972 13.338706 4.219634 11.089643 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776882 6.089427 4.642033 3.879259 34 H 2.643291 4.396711 5.189315 5.919754 4.126104 35 H 6.313293 4.840971 5.711876 4.818375 6.491326 36 H 5.974599 5.788529 4.304076 6.340351 6.423945 37 H 6.864766 4.694054 5.912770 5.331803 7.509857 38 H 3.744704 5.587407 5.047728 5.585471 3.223569 39 H 4.672182 7.181952 3.363874 7.314769 4.223445 40 H 4.584982 8.497379 2.156068 9.953549 5.815335 41 H 5.640008 9.352901 2.136454 9.738875 5.285542 42 H 1.077141 6.814439 4.892902 8.220899 3.142381 43 H 7.503662 1.076251 9.764926 2.938961 8.436302 44 H 3.126614 8.501055 5.733564 8.715837 1.076988 45 H 9.008611 2.724174 11.278824 2.156086 9.527867 46 H 7.515299 4.023434 8.777885 2.138731 7.299299 47 H 10.822125 5.060442 13.114495 3.397067 10.976554 48 H 9.635711 5.881502 11.055436 3.397677 9.127283 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695712 4.976530 6.799537 6.207650 7.024803 34 H 6.917452 6.425285 8.151051 7.736744 8.517280 35 H 6.166105 4.570960 7.090866 5.751017 6.917352 36 H 7.647264 6.265159 8.686719 7.492921 8.623356 37 H 6.512479 5.468142 7.586730 6.707459 7.675692 38 H 6.887036 5.273226 7.747547 6.349509 7.517215 39 H 8.693800 6.914023 9.572507 7.983113 9.260657 40 H 11.119434 10.200996 12.348089 11.524680 12.538546 41 H 11.113132 9.380825 12.035429 10.449427 11.737693 42 H 9.182984 8.602543 10.339682 9.826400 10.637086 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819657 8.462209 10.591206 9.341130 10.375198 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341760 3.322684 0.000000 34 H 9.886224 2.565252 1.773227 0.000000 35 H 8.152835 3.051509 4.234171 4.681992 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973425 2.479928 4.891429 4.823016 1.768440 38 H 8.688013 4.021712 2.538029 3.479886 3.448042 39 H 10.405972 4.269857 4.487346 4.652020 3.446326 40 H 13.891131 4.515131 6.118418 4.702040 6.468376 41 H 12.874686 5.757679 6.553064 6.206233 5.492555 42 H 11.935979 4.685965 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593345 5.157133 5.899028 44 H 11.396546 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836610 5.865828 6.895570 6.650223 46 H 4.586521 5.539874 4.524918 5.958739 3.686517 47 H 2.666467 8.938912 7.668178 8.969826 8.116813 48 H 2.667200 8.010818 6.718814 8.293318 5.949835 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046414 4.599163 2.390653 0.000000 40 H 4.994807 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225040 43 H 6.830801 5.667523 6.562433 8.233631 9.334850 44 H 7.100687 8.264437 3.741262 4.581379 6.583572 45 H 7.981693 6.759196 7.385340 9.195615 11.159098 46 H 5.409141 4.818983 4.404732 5.906538 9.444278 47 H 9.681146 8.514754 8.760337 10.623424 13.249250 48 H 7.714027 7.088287 6.465739 7.962758 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391718 7.460993 0.000000 44 H 5.482552 4.154861 9.288144 0.000000 45 H 11.553774 9.165570 2.252278 10.218959 0.000000 46 H 8.366602 8.073630 4.772867 7.742096 4.281010 47 H 13.082166 11.133667 4.696168 11.496043 2.449882 48 H 10.389593 10.275670 6.323408 9.379195 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2945278036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547037509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000631 -0.000003391 -0.000002087 2 9 0.000000350 -0.000003660 -0.000001081 3 9 0.000000244 -0.000000292 -0.000000901 4 8 -0.000000184 0.000001427 0.000000609 5 7 -0.000000826 -0.000001855 0.000003129 6 7 0.000000333 0.000000204 -0.000001426 7 7 -0.000000907 -0.000000265 0.000003982 8 7 -0.000001197 -0.000002556 0.000005289 9 7 -0.000000376 0.000005426 0.000000879 10 6 0.000000054 -0.000000335 -0.000000088 11 6 0.000000492 -0.000000698 -0.000002006 12 6 -0.000000260 -0.000001966 0.000001350 13 6 0.000000049 -0.000000359 -0.000000243 14 6 0.000000788 0.000001040 -0.000003306 15 6 0.000000492 -0.000001077 -0.000001782 16 6 0.000000241 -0.000002004 -0.000000707 17 6 -0.000000029 0.000001345 -0.000000052 18 6 0.000000305 -0.000000587 -0.000001295 19 6 0.000000354 -0.000002021 -0.000000956 20 6 0.000000026 0.000001390 -0.000000254 21 6 -0.000000819 -0.000003130 0.000003661 22 6 0.000000447 -0.000002535 -0.000001575 23 6 0.000000129 -0.000000318 -0.000000700 24 6 0.000000215 0.000000696 -0.000000847 25 6 -0.000001287 -0.000000626 0.000005263 26 6 0.000000220 0.000000016 -0.000000808 27 6 0.000000042 0.000002620 -0.000000413 28 6 0.000000068 0.000001244 -0.000000437 29 6 -0.000000097 0.000003825 0.000000109 30 6 -0.000000114 0.000003160 0.000000006 31 6 -0.000000323 0.000004403 0.000000547 32 1 0.000000692 -0.000001964 -0.000002578 33 1 -0.000000362 -0.000001702 0.000001713 34 1 -0.000000081 -0.000003384 0.000000735 35 1 0.000000603 0.000002311 -0.000002729 36 1 0.000000810 0.000001344 -0.000003441 37 1 0.000001131 0.000000750 -0.000004680 38 1 -0.000000526 0.000001471 0.000001942 39 1 -0.000000155 0.000002641 0.000000331 40 1 0.000000431 -0.000003338 -0.000001350 41 1 -0.000000077 0.000002696 -0.000000033 42 1 -0.000000592 -0.000004524 0.000003003 43 1 0.000000510 -0.000003464 -0.000001619 44 1 -0.000001585 0.000000373 0.000006359 45 1 0.000000338 -0.000001456 -0.000001206 46 1 -0.000000010 0.000003113 -0.000000349 47 1 0.000000083 0.000000707 -0.000000409 48 1 -0.000000271 0.000005309 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 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=-2.56D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.93200595D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 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-0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 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0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 0.00000 0.00000 0.00000 0.00000 1.05010 D60 -3.11159 -0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02243 -0.00000 0.00000 0.00000 0.00000 -1.02242 D63 1.84894 -0.00000 0.00000 -0.00001 -0.00001 1.84893 D64 -1.28494 -0.00000 0.00000 -0.00001 -0.00001 -1.28495 D65 -2.27320 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000024 0.000004 NO Predicted change in Energy=-5.078027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575578 2.602845 2 9 0 -3.555523 -0.939214 1.736258 3 9 0 -6.925953 -0.954099 -1.501489 4 8 0 -0.782206 0.310152 -1.217504 5 7 0 -2.177678 1.986194 0.806247 6 7 0 1.561677 -1.046284 0.238706 7 7 0 -1.968593 2.726231 -0.303372 8 7 0 -3.789751 3.459414 0.799847 9 7 0 8.652825 0.785351 -1.743780 10 6 0 -1.501968 -0.187013 -0.117406 11 6 0 -0.865041 -1.549566 0.272167 12 6 0 -1.372005 0.812383 1.051573 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773318 -2.476901 -0.936304 15 6 0 0.490033 -1.368812 0.889339 16 6 0 -3.929121 -0.765156 0.447850 17 6 0 -3.408110 -0.224601 -1.795767 18 6 0 2.653999 -0.937594 1.067522 19 6 0 -5.261120 -0.958826 0.142344 20 6 0 -4.735912 -0.409041 -2.155710 21 6 0 -3.272583 2.426756 1.439589 22 6 0 2.394062 -1.187707 2.387595 23 6 0 -5.639506 -0.773211 -1.175267 24 6 0 3.949915 -0.572970 0.485798 25 6 0 -2.960326 3.596861 -0.258779 26 6 0 5.119906 -0.547941 1.251941 27 6 0 4.023285 -0.240709 -0.870671 28 6 0 6.329638 -0.198254 0.684511 29 6 0 5.228554 0.109695 -1.449176 30 6 0 6.390557 0.133349 -0.673024 31 6 0 7.638653 0.493254 -1.263970 32 1 0 -1.521595 -1.989183 1.023946 33 1 0 -0.327900 1.109800 1.131729 34 1 0 -1.694879 0.379517 1.993348 35 1 0 -0.095309 -2.053729 -1.672950 36 1 0 -1.753097 -2.610032 -1.391974 37 1 0 -0.396272 -3.451811 -0.632677 38 1 0 -1.016357 1.248830 -1.307184 39 1 0 -2.679270 0.054731 -2.541710 40 1 0 -5.972491 -1.239964 0.903168 41 1 0 -5.070488 -0.274776 -3.173321 42 1 0 -3.641638 1.975376 2.345287 43 1 0 3.068412 -1.165609 3.226094 44 1 0 -3.080738 4.355184 -1.013995 45 1 0 5.090446 -0.809581 2.300161 46 1 0 3.118803 -0.260880 -1.459972 47 1 0 7.229056 -0.182711 1.282664 48 1 0 5.277298 0.366053 -2.497572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524669 4.239919 6.278902 0.000000 5 N 4.943221 3.364728 6.042937 2.975236 0.000000 6 N 2.557741 5.332904 8.664679 3.074777 4.847763 7 N 5.856288 4.484855 6.289335 2.842638 1.350046 8 N 7.009560 4.503294 5.883112 4.799259 2.183849 9 N 9.330413 12.811266 15.677459 9.461638 11.191267 10 C 3.789578 2.866874 5.650109 1.405505 2.456125 11 C 2.830834 3.123265 6.343114 2.384225 3.809181 12 C 3.546208 2.881777 6.362777 2.397668 1.444690 13 C 4.969318 2.361899 4.123732 2.411029 2.823628 14 C 3.953802 4.153039 6.363433 2.801217 4.992788 15 C 1.744155 4.155520 7.802878 2.979311 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245428 9.918446 4.311115 5.653486 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349760 4.126653 4.588562 21 C 5.786578 3.390843 5.781629 4.212141 1.339416 22 C 1.711089 5.990288 10.101596 5.032792 5.785769 23 C 7.458875 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617702 11.062508 5.106281 6.648264 25 C 6.974692 4.991033 6.162935 4.057810 2.083522 26 C 4.695918 8.697742 12.363215 6.455184 7.737908 27 C 4.961599 8.045017 10.990572 4.849379 6.798757 28 C 6.066680 9.968530 13.455876 7.379326 8.784137 29 C 6.276377 9.402510 12.201084 6.018562 7.966207 30 C 6.750103 10.289778 13.386499 7.195571 8.890215 31 C 8.173335 11.677453 14.638272 8.422977 10.142733 32 H 2.790245 2.397224 6.054446 3.295108 4.035030 33 H 3.243300 3.870590 7.397826 2.522841 2.072603 34 H 3.182718 2.295025 6.430907 3.338766 2.055168 35 H 4.383064 4.983765 6.920714 2.503435 5.177224 36 H 4.821986 3.978217 5.432546 3.082295 5.112508 37 H 3.909388 4.680370 7.044867 3.826661 5.900493 38 H 5.133768 4.527410 6.309832 0.971590 2.521698 39 H 6.389510 4.478477 4.487106 2.327578 3.897558 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180788 2.588292 4.749392 5.414545 42 H 5.646882 2.978786 5.845189 4.862386 2.124133 43 H 2.443595 6.793186 11.058125 6.062234 6.581109 44 H 7.928730 5.984978 6.573569 4.656925 3.121043 45 H 4.426277 8.665308 12.604257 6.936556 7.929298 46 H 4.887393 7.431195 10.068735 3.950030 6.183673 47 H 6.765477 10.820590 14.446828 8.406787 9.665287 48 H 7.096329 9.881688 12.314801 6.193487 8.313648 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018118 2.251947 0.000000 9 N 7.587457 10.892948 12.978380 0.000000 10 C 3.201731 2.956233 4.401333 10.330073 0.000000 11 C 2.478584 4.453258 5.824281 10.005282 1.553703 12 C 3.566775 2.419630 3.593833 10.407302 1.543436 13 C 4.633335 3.283986 4.146960 11.748522 1.526391 14 C 2.979852 5.376046 6.881346 10.007321 2.538722 15 C 1.294515 4.923086 6.452622 8.843354 2.525520 16 C 5.501967 4.074038 4.241499 12.865173 2.558287 17 C 5.432589 3.606502 4.522701 12.103258 2.540017 18 C 1.375469 6.055685 7.805590 6.845281 4.386284 19 C 6.824038 4.961758 4.702986 14.149116 3.846347 20 C 6.767492 4.573744 4.959383 13.448217 3.829148 21 C 6.072413 2.197268 1.320270 12.451643 3.520100 22 C 2.308807 6.449262 7.896596 7.754568 4.738720 23 C 7.343768 5.146056 5.023722 14.388295 4.310675 24 C 2.447194 6.821749 8.732765 5.378979 5.498713 25 C 6.500369 1.320424 1.351861 12.040560 4.057647 26 C 3.733093 7.961534 9.779840 4.820117 6.771602 27 C 2.817655 6.710228 8.804832 4.821594 5.576621 28 C 4.863265 8.853766 10.760756 3.501610 7.872563 29 C 4.198954 7.743258 9.879704 3.502704 6.867428 30 C 5.053797 8.759855 10.810676 2.586403 7.918541 31 C 6.446537 9.910000 11.986070 1.159346 9.237333 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002781 2.713712 4.197051 9.435425 2.149534 34 H 3.964447 3.294982 3.911354 11.009351 2.193959 35 H 2.723046 5.313469 7.082257 9.197567 2.807674 36 H 4.011503 5.450430 6.766846 10.951512 2.749292 37 H 3.221713 6.383482 7.831530 10.053569 3.485251 38 H 3.782009 2.024131 4.125285 9.690125 1.926924 39 H 5.189276 3.556984 4.898065 11.383623 2.705870 40 H 7.565892 5.763475 5.182584 15.000270 4.704876 41 H 7.498185 5.183088 5.600940 13.838236 4.699006 42 H 6.375155 3.221530 2.147717 13.011166 3.913946 43 H 3.347980 7.278390 8.620436 7.726031 5.746739 44 H 7.231675 2.096506 2.143625 12.286285 4.891619 45 H 4.093633 8.313265 9.966602 5.620304 7.049265 46 H 2.434545 6.011835 8.165507 5.639197 4.812429 47 H 5.827073 9.776205 11.615175 3.481899 8.842567 48 H 4.825738 7.930188 10.131793 3.483992 7.206213 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847732 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389918 5.858013 4.258085 2.213695 19 C 4.437492 4.369107 2.443040 4.858847 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431080 5.994751 5.372746 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528303 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154759 26 C 6.146772 6.635928 8.274186 6.575667 4.716040 27 C 5.187959 5.823502 7.003829 5.292661 4.105376 28 C 7.332086 7.776338 9.373392 7.633562 5.959291 29 C 6.545844 7.093299 8.268687 6.555607 5.487095 30 C 7.507949 7.980770 9.375655 7.629143 6.285988 31 C 8.879507 9.308896 10.672537 8.926951 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151777 4.155427 3.522556 1.086930 2.716074 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216873 2.425017 2.681650 3.752025 3.734431 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155585 5.039705 3.415712 5.651997 6.463824 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754560 6.230479 5.511269 43 H 4.934082 5.325251 7.128365 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334680 6.778865 8.536788 6.902057 4.844271 46 H 4.531229 5.256150 6.165944 4.509278 3.695566 47 H 8.270659 8.661516 10.351786 8.615400 6.853902 48 H 7.004954 7.550422 8.521519 6.865122 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185163 6.825076 4.135128 4.807208 22 C 6.627503 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711513 1.466544 9.225509 9.080090 25 C 4.523834 4.143237 7.337642 5.119456 4.774757 26 C 9.087278 9.062016 2.503306 10.448241 10.429215 27 C 8.078013 7.488770 2.473293 9.367073 8.854558 28 C 10.277136 10.048692 3.768772 11.628331 11.426184 29 C 9.392927 8.650077 3.749522 10.663392 10.002942 30 C 10.419185 9.869273 4.258907 11.731123 11.237920 31 C 11.761263 11.082828 5.685944 13.057197 12.439421 32 H 2.761577 3.824065 4.306196 3.977801 4.789457 33 H 4.117273 4.454049 3.617688 5.440106 5.704796 34 H 2.947995 4.202084 4.637314 4.235027 5.204266 35 H 4.566872 3.786217 4.039138 5.583879 4.947045 36 H 3.394643 2.931279 5.316828 4.169752 3.784817 37 H 4.568006 4.564957 4.303035 5.521085 5.514577 38 H 3.952275 2.851349 4.887862 4.999289 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345658 4.694972 7.053589 4.010639 5.209784 43 H 7.539527 8.249237 2.209788 8.884446 9.510188 44 H 5.392089 4.657549 8.076720 5.859171 5.171165 45 H 9.207910 9.452210 2.733507 10.575129 10.796876 46 H 7.318970 6.535646 2.657482 8.560237 7.886860 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732075 8.733710 4.614226 10.944528 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878614 2.532867 9.734281 0.000000 25 C 2.085930 7.652768 5.207253 8.105142 0.000000 26 C 8.906061 3.021463 11.032091 1.398743 9.206075 27 C 8.104465 3.763970 9.682244 1.398495 7.992007 28 C 9.983160 4.400940 12.126407 2.417226 10.079490 29 C 9.272706 4.943522 10.907303 2.417659 8.979706 30 C 10.153774 5.204282 12.074622 2.792577 9.980307 31 C 11.406259 6.607972 13.338714 4.219634 11.089686 32 H 4.768567 4.223065 4.824139 5.677384 5.909249 33 H 3.240418 3.776880 6.089427 4.642052 3.879259 34 H 2.643291 4.396711 5.189315 5.919767 4.126104 35 H 6.313296 4.840970 5.711876 4.818368 6.491330 36 H 5.974598 5.788530 4.304073 6.340346 6.423943 37 H 6.864766 4.694057 5.912766 5.331796 7.509857 38 H 3.744707 5.587403 5.047728 5.585482 3.223572 39 H 4.672180 7.181950 3.363874 7.314773 4.223441 40 H 4.584985 8.497380 2.156068 9.953553 5.815336 41 H 5.640007 9.352900 2.136455 9.738878 5.285538 42 H 1.077141 6.814438 4.892904 8.220915 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436299 44 H 3.126614 8.501052 5.733562 8.715857 1.076988 45 H 9.008591 2.724171 11.278820 2.156087 9.527845 46 H 7.515362 4.023436 8.777900 2.138731 7.299373 47 H 10.822124 5.060440 13.114495 3.397067 10.976553 48 H 9.635777 5.881503 11.055451 3.397677 9.127363 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695713 4.976574 6.799546 6.207694 7.024831 34 H 6.917454 6.425316 8.151059 7.736776 8.517301 35 H 6.166105 4.570941 7.090864 5.750999 6.917342 36 H 7.647266 6.265144 8.686718 7.492906 8.623348 37 H 6.512485 5.468116 7.586731 6.707433 7.675679 38 H 6.887034 5.273259 7.747551 6.349544 7.517236 39 H 8.693800 6.914036 9.572509 7.983128 9.260666 40 H 11.119434 10.201007 12.348091 11.524691 12.538554 41 H 11.113132 9.380835 12.035431 10.449438 11.737700 42 H 9.182984 8.602584 10.339690 9.826445 10.637114 43 H 2.913318 4.307052 4.246295 5.305730 5.284606 44 H 9.819657 8.462264 10.591218 9.341193 10.375238 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341790 3.322683 0.000000 34 H 9.886247 2.565250 1.773227 0.000000 35 H 8.152825 3.051509 4.234175 4.681992 0.000000 36 H 9.892004 2.505138 4.715656 4.516769 1.771068 37 H 8.973410 2.479927 4.891432 4.823015 1.768440 38 H 8.688036 4.021712 2.538031 3.479887 3.448044 39 H 10.405982 4.269860 4.487345 4.652018 3.446331 40 H 13.891140 4.515129 6.118419 4.702040 6.468374 41 H 12.874694 5.757681 6.553064 6.206231 5.492558 42 H 11.936012 4.685963 3.633566 2.541751 6.704950 43 H 6.618127 5.157121 4.593342 5.157133 5.899027 44 H 11.396593 6.843619 4.766000 5.174035 7.100786 45 H 4.570971 6.836613 5.865810 6.895558 6.650231 46 H 4.586521 5.539872 4.524980 5.958781 3.686487 47 H 2.666466 8.938913 7.668177 8.969827 8.116815 48 H 2.667200 8.010816 6.718871 8.293359 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789102 0.000000 39 H 3.046416 4.599166 2.390650 0.000000 40 H 4.994802 6.192359 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209644 6.989638 4.556371 5.338331 4.225044 43 H 6.830802 5.667527 6.562429 8.233629 9.334851 44 H 7.100685 8.264438 3.741264 4.581374 6.583573 45 H 7.981702 6.759215 7.385326 9.195610 11.159095 46 H 5.409117 4.818943 4.404784 5.906558 9.444293 47 H 9.681149 8.514762 8.760334 10.623424 13.249251 48 H 7.714005 7.088252 6.465788 7.962778 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391717 7.460991 0.000000 44 H 5.482547 4.154861 9.288140 0.000000 45 H 11.553770 9.165550 2.252272 10.218937 0.000000 46 H 8.366615 8.073686 4.772870 7.742174 4.281011 47 H 13.082165 11.133665 4.696165 11.496041 2.449882 48 H 10.389608 10.275729 6.323410 9.379281 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938799338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540558855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000575 -0.000003436 -0.000002238 2 9 0.000000367 -0.000003671 -0.000000917 3 9 0.000000129 -0.000000305 -0.000000947 4 8 -0.000000225 0.000001572 0.000000548 5 7 -0.000000604 -0.000001923 0.000002916 6 7 0.000000345 0.000000152 -0.000001321 7 7 -0.000001109 -0.000000161 0.000004115 8 7 -0.000001197 -0.000002229 0.000005050 9 7 -0.000000399 0.000005491 0.000000863 10 6 -0.000000117 -0.000000540 0.000000124 11 6 0.000000566 -0.000000636 -0.000002027 12 6 -0.000000231 -0.000002045 0.000001359 13 6 0.000000167 -0.000000303 -0.000000491 14 6 0.000000778 0.000001087 -0.000003229 15 6 0.000000474 -0.000001061 -0.000001742 16 6 0.000000360 -0.000001926 -0.000000802 17 6 -0.000000001 0.000001329 0.000000056 18 6 0.000000394 -0.000000534 -0.000001281 19 6 0.000000054 -0.000002048 -0.000001090 20 6 -0.000000001 0.000001364 -0.000000207 21 6 -0.000000711 -0.000003247 0.000003635 22 6 0.000000488 -0.000002533 -0.000001615 23 6 0.000000413 -0.000000262 -0.000000624 24 6 0.000000146 0.000000657 -0.000000859 25 6 -0.000001257 -0.000000800 0.000005290 26 6 0.000000269 0.000000011 -0.000000925 27 6 -0.000000038 0.000002616 -0.000000280 28 6 0.000000002 0.000001240 -0.000000573 29 6 0.000000051 0.000003874 0.000000187 30 6 -0.000000022 0.000003207 0.000000057 31 6 -0.000000381 0.000004283 0.000000608 32 1 0.000000716 -0.000001981 -0.000002563 33 1 -0.000000378 -0.000001711 0.000001669 34 1 -0.000000094 -0.000003367 0.000000780 35 1 0.000000583 0.000002315 -0.000002729 36 1 0.000000785 0.000001326 -0.000003463 37 1 0.000001142 0.000000741 -0.000004690 38 1 -0.000000484 0.000001489 0.000001922 39 1 -0.000000177 0.000002606 0.000000332 40 1 0.000000459 -0.000003330 -0.000001318 41 1 -0.000000080 0.000002687 0.000000003 42 1 -0.000000700 -0.000004566 0.000003166 43 1 0.000000507 -0.000003449 -0.000001626 44 1 -0.000001615 0.000000352 0.000006413 45 1 0.000000332 -0.000001510 -0.000001185 46 1 -0.000000042 0.000003146 -0.000000362 47 1 0.000000054 0.000000671 -0.000000433 48 1 -0.000000291 0.000005360 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006413 RMS 0.000001939 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 0.000000061 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= 3.18D-11 DEPred=-5.08D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.85293898D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007324 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 -0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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-0.00000 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12926 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13793 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00001 0.00001 1.23542 D32 -2.99780 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00001 0.00001 -2.97827 D34 -0.82584 0.00000 0.00000 0.00001 0.00001 -0.82583 D35 1.22413 0.00000 0.00000 0.00001 0.00001 1.22413 D36 1.17780 -0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91619 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03713 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95368 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12747 0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97146 0.00000 0.00000 -0.00001 -0.00001 -0.97147 D56 -3.06655 0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05008 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00003 0.00003 1.84896 D64 -1.28495 0.00000 0.00000 0.00003 0.00003 -1.28492 D65 -2.27321 0.00000 0.00000 0.00004 0.00004 -2.27318 D66 0.87609 0.00000 0.00000 0.00003 0.00003 0.87613 D67 -0.18248 0.00000 0.00000 0.00004 0.00004 -0.18245 D68 2.96682 0.00000 0.00000 0.00003 0.00003 2.96685 D69 0.00612 0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13776 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D89 -3.05224 0.00000 0.00000 0.00008 0.00008 -3.05216 D90 0.08926 0.00000 0.00000 0.00008 0.00008 0.08934 D91 0.09309 0.00000 0.00000 0.00009 0.00009 0.09318 D92 -3.04860 0.00000 0.00000 0.00009 0.00009 -3.04852 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00001 0.00001 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00985 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00001 -0.00001 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.865439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575636 2.602849 2 9 0 -3.555520 -0.939162 1.736277 3 9 0 -6.925963 -0.954072 -1.501458 4 8 0 -0.782200 0.310102 -1.217523 5 7 0 -2.177636 1.986195 0.806205 6 7 0 1.561667 -1.046300 0.238718 7 7 0 -1.968543 2.726212 -0.303426 8 7 0 -3.789689 3.459436 0.799785 9 7 0 8.652776 0.785474 -1.743763 10 6 0 -1.501962 -0.187038 -0.117412 11 6 0 -0.865050 -1.549591 0.272180 12 6 0 -1.371977 0.812377 1.051549 13 6 0 -2.968243 -0.396574 -0.486170 14 6 0 -0.773340 -2.476945 -0.936277 15 6 0 0.490026 -1.368842 0.889349 16 6 0 -3.929121 -0.765129 0.447866 17 6 0 -3.408109 -0.224637 -1.795766 18 6 0 2.653990 -0.937620 1.067531 19 6 0 -5.261125 -0.958786 0.142370 20 6 0 -4.735916 -0.409065 -2.155699 21 6 0 -3.272534 2.426781 1.439542 22 6 0 2.394060 -1.187756 2.387602 23 6 0 -5.639511 -0.773197 -1.175244 24 6 0 3.949900 -0.572972 0.485808 25 6 0 -2.960265 3.596855 -0.258846 26 6 0 5.119911 -0.548039 1.251924 27 6 0 4.023241 -0.240587 -0.870631 28 6 0 6.329635 -0.198321 0.684496 29 6 0 5.228502 0.109849 -1.449134 30 6 0 6.390526 0.133409 -0.673009 31 6 0 7.638613 0.493347 -1.263953 32 1 0 -1.521608 -1.989190 1.023967 33 1 0 -0.327867 1.109780 1.131689 34 1 0 -1.694852 0.379534 1.993335 35 1 0 -0.095336 -2.053785 -1.672935 36 1 0 -1.753123 -2.610081 -1.391937 37 1 0 -0.396293 -3.451852 -0.632639 38 1 0 -1.016338 1.248783 -1.307214 39 1 0 -2.679268 0.054664 -2.541719 40 1 0 -5.972496 -1.239895 0.903204 41 1 0 -5.070494 -0.274819 -3.173312 42 1 0 -3.641595 1.975421 2.345247 43 1 0 3.068411 -1.165660 3.226099 44 1 0 -3.080669 4.355167 -1.014073 45 1 0 5.090472 -0.809784 2.300119 46 1 0 3.118744 -0.260686 -1.459911 47 1 0 7.229069 -0.182854 1.282627 48 1 0 5.277224 0.366306 -2.497507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524691 4.239917 6.278900 0.000000 5 N 4.943255 3.364717 6.042938 2.975231 0.000000 6 N 2.557740 5.332895 8.664675 3.074765 4.847727 7 N 5.856323 4.484847 6.289340 2.842634 1.350046 8 N 7.009595 4.503279 5.883111 4.799252 2.183849 9 N 9.330413 12.811228 15.677432 9.461590 11.191153 10 C 3.789595 2.866872 5.650108 1.405506 2.456124 11 C 2.830833 3.123272 6.343115 2.384227 3.809180 12 C 3.546239 2.881770 6.362779 2.397666 1.444690 13 C 4.969328 2.361899 4.123732 2.411027 2.823629 14 C 3.953787 4.153053 6.363439 2.801216 4.992786 15 C 1.744154 4.155521 7.802877 2.979316 4.287145 16 C 5.207237 1.352726 3.580033 3.719241 3.281142 17 C 6.196131 3.606606 3.604718 2.741479 3.629338 18 C 2.534165 6.245418 9.918442 4.311112 5.653459 19 C 6.516566 2.334526 2.339633 4.849758 4.315263 20 C 7.348908 4.101441 2.349760 4.126650 4.588567 21 C 5.786612 3.390827 5.781626 4.212135 1.339415 22 C 1.711089 5.990285 10.101595 5.032805 5.785774 23 C 7.458878 3.584344 1.339437 4.976826 4.850255 24 C 3.972556 7.617683 11.062498 5.106264 6.648209 25 C 6.974727 4.991021 6.162937 4.057804 2.083522 26 C 4.695921 8.697740 12.363214 6.455191 7.737906 27 C 4.961595 8.044973 10.990545 4.849315 6.798618 28 C 6.066683 9.968519 13.455870 7.379320 8.784110 29 C 6.276374 9.402463 12.201054 6.018496 7.966060 30 C 6.750103 10.289747 13.386479 7.195534 8.890122 31 C 8.173335 11.677418 14.638249 8.422935 10.142628 32 H 2.790238 2.397236 6.054445 3.295109 4.035032 33 H 3.243341 3.870585 7.397826 2.522836 2.072604 34 H 3.182746 2.295022 6.430911 3.338766 2.055169 35 H 4.383059 4.983772 6.920711 2.503427 5.177214 36 H 4.821971 3.978232 5.432554 3.082301 5.112514 37 H 3.909358 4.680394 7.044881 3.826658 5.900493 38 H 5.133794 4.527405 6.309832 0.971590 2.521692 39 H 6.389517 4.478477 4.487105 2.327576 3.897569 40 H 6.933895 2.574146 2.602536 5.817143 4.981770 41 H 8.296693 5.180788 2.588290 4.749391 5.414552 42 H 5.646915 2.978767 5.845182 4.862382 2.124134 43 H 2.443597 6.793183 11.058123 6.062249 6.581116 44 H 7.928766 5.984968 6.573573 4.656920 3.121043 45 H 4.426282 8.665324 12.604266 6.936586 7.929355 46 H 4.887385 7.431134 10.068697 3.949926 6.183477 47 H 6.765481 10.820589 14.446828 8.406794 9.665290 48 H 7.096324 9.881627 12.314760 6.193395 8.313452 6 7 8 9 10 6 N 0.000000 7 N 5.195012 0.000000 8 N 7.018081 2.251947 0.000000 9 N 7.587454 10.892817 12.978238 0.000000 10 C 3.201716 2.956234 4.401331 10.330030 0.000000 11 C 2.478584 4.453259 5.824280 10.005278 1.553702 12 C 3.566741 2.419631 3.593833 10.407218 1.543436 13 C 4.633324 3.283990 4.146958 11.748484 1.526391 14 C 2.979869 5.376045 6.881344 10.007351 2.538721 15 C 1.294515 4.923083 6.452616 8.843351 2.525519 16 C 5.501959 4.074036 4.241490 12.865137 2.558286 17 C 5.432580 3.606513 4.522707 12.103222 2.540016 18 C 1.375468 6.055658 7.805562 6.845280 4.386275 19 C 6.824033 4.961758 4.702978 14.149084 3.846347 20 C 6.767485 4.573755 4.959388 13.448186 3.829147 21 C 6.072378 2.197268 1.320271 12.451520 3.520096 22 C 2.308807 6.449269 7.896601 7.754570 4.738725 23 C 7.343762 5.146061 5.023720 14.388265 4.310674 24 C 2.447192 6.821691 8.732705 5.378979 5.498692 25 C 6.500333 1.320424 1.351861 12.040414 4.057646 26 C 3.733088 7.961533 9.779840 4.820118 6.771603 27 C 2.817654 6.710074 8.804677 4.821593 5.576565 28 C 4.863261 8.853736 10.760725 3.501611 7.872553 29 C 4.198953 7.743091 9.879532 3.502703 6.867370 30 C 5.053794 8.759751 10.810567 2.586403 7.918506 31 C 6.446535 9.909881 11.985942 1.159346 9.237294 32 H 3.318470 4.919018 5.906097 10.903082 2.133281 33 H 3.002735 2.713710 4.197053 9.435326 2.149532 34 H 3.964416 3.294983 3.911356 11.009273 2.193961 35 H 2.723068 5.313458 7.082245 9.197602 2.807667 36 H 4.011518 5.450439 6.766852 10.951544 2.749297 37 H 3.221731 6.383481 7.831531 10.053615 3.485251 38 H 3.781987 2.024125 4.125277 9.690047 1.926926 39 H 5.189266 3.557001 4.898076 11.383587 2.705870 40 H 7.565887 5.763472 5.182572 15.000239 4.704875 41 H 7.498179 5.183102 5.600948 13.838208 4.699005 42 H 6.375123 3.221530 2.147716 13.011055 3.913943 43 H 3.347980 7.278401 8.620444 7.726034 5.746745 44 H 7.231640 2.096507 2.143624 12.286126 4.891620 45 H 4.093626 8.313327 9.966670 5.620306 7.049288 46 H 2.434547 6.011614 8.165291 5.639197 4.812344 47 H 5.827068 9.776210 11.615181 3.481902 8.842569 48 H 4.825738 7.929961 10.131560 3.483990 7.206137 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889660 3.057473 0.000000 15 C 1.499933 2.872470 3.846685 2.481309 0.000000 16 C 3.167771 3.064627 1.389799 3.847742 4.481990 17 C 3.535400 3.650813 1.392152 3.571222 4.869754 18 C 3.659336 4.389893 5.858006 4.258094 2.213695 19 C 4.437496 4.369106 2.443041 4.858858 5.813936 20 C 4.709458 4.805668 2.431491 4.633047 6.124048 21 C 4.792729 2.523679 3.431077 5.994749 5.372739 22 C 3.902273 4.468624 6.135049 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495273 24 C 4.917638 5.528258 6.988316 5.287384 3.573091 25 C 5.581919 3.463107 3.999901 6.490963 6.154755 26 C 6.146769 6.635925 8.274186 6.575660 4.716038 27 C 5.187957 5.823392 7.003784 5.292711 4.105374 28 C 7.332082 7.776315 9.373383 7.633563 5.959288 29 C 6.545842 7.093187 8.268640 6.555657 5.487093 30 C 7.507946 7.980699 9.375625 7.629169 6.285986 31 C 8.879504 9.308817 10.672503 8.926979 7.694593 32 H 1.090641 2.805695 2.628630 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164076 2.621307 34 H 2.715229 1.085616 2.893409 4.194197 3.008205 35 H 2.151777 4.155419 3.522550 1.086930 2.716080 36 H 2.163931 4.222453 2.682638 1.088727 3.431713 37 H 2.158014 4.687440 3.996387 1.088487 2.727808 38 H 3.216874 2.425015 2.681650 3.752025 3.734433 39 H 3.712553 3.898040 2.124242 3.552331 4.882932 40 H 5.155590 5.039702 3.415712 5.652010 6.463824 41 H 5.584104 5.719307 3.413944 5.321580 6.972911 42 H 4.942926 2.859631 3.754555 6.230478 5.511264 43 H 4.934081 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334674 6.778907 8.536805 6.902027 4.844267 46 H 4.531229 5.255994 6.165878 4.509358 3.695564 47 H 8.270655 8.661517 10.351787 8.615389 6.853899 48 H 7.004953 7.550276 8.521455 6.865190 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614461 6.742097 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406290 4.185166 6.825048 4.135119 4.807210 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881455 7.711499 1.466544 9.225496 9.080078 25 C 4.523828 4.143246 7.337615 5.119452 4.774765 26 C 9.087277 9.062016 2.503305 10.448240 10.429215 27 C 8.077972 7.488731 2.473292 9.367039 8.854525 28 C 10.277127 10.048684 3.768772 11.628324 11.426178 29 C 9.392883 8.650034 3.749521 10.663355 10.002907 30 C 10.419157 9.869246 4.258906 11.731099 11.237898 31 C 11.761231 11.082798 5.685943 13.057169 12.439394 32 H 2.761582 3.824059 4.306195 3.977805 4.789452 33 H 4.117271 4.454049 3.617656 5.440105 5.704796 34 H 2.947997 4.202090 4.637287 4.235030 5.204272 35 H 4.566874 3.786203 4.039155 5.583881 4.947034 36 H 3.394656 2.931280 5.316837 4.169766 3.784820 37 H 4.568024 4.564956 4.303042 5.521105 5.514580 38 H 3.952272 2.851354 4.887851 4.999287 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345645 4.694972 7.053564 4.010626 5.209782 43 H 7.539526 8.249241 2.209788 8.884444 9.510190 44 H 5.392084 4.657560 8.076694 5.859168 5.171176 45 H 9.207925 9.452225 2.733506 10.575142 10.796888 46 H 7.318912 6.535588 2.657480 8.560189 7.886813 47 H 11.204511 11.073744 4.641905 12.566112 12.451269 48 H 9.732017 8.733651 4.614225 10.944479 10.048931 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762305 8.797954 0.000000 24 C 7.878558 2.532867 9.734269 0.000000 25 C 2.085930 7.652776 5.207254 8.105082 0.000000 26 C 8.906059 3.021468 11.032090 1.398743 9.206075 27 C 8.104325 3.763966 9.682213 1.398494 7.991845 28 C 9.983131 4.400944 12.126400 2.417225 10.079459 29 C 9.272553 4.943520 10.907269 2.417658 8.979527 30 C 10.153677 5.204283 12.074600 2.792577 9.980194 31 C 11.406147 6.607973 13.338688 4.219634 11.089555 32 H 4.768568 4.223061 4.824137 5.677384 5.909250 33 H 3.240421 3.776887 6.089426 4.641994 3.879258 34 H 2.643291 4.396708 5.189318 5.919723 4.126105 35 H 6.313285 4.840977 5.711872 4.818393 6.491317 36 H 5.974601 5.788527 4.304081 6.340363 6.423950 37 H 6.864767 4.694044 5.912779 5.331816 7.509856 38 H 3.744699 5.587415 5.047728 5.585449 3.223565 39 H 4.672188 7.181954 3.363874 7.314760 4.223456 40 H 4.584972 8.497377 2.156069 9.953540 5.815328 41 H 5.640011 9.352902 2.136454 9.738869 5.285550 42 H 1.077141 6.814441 4.892896 8.220865 3.142381 43 H 7.503666 1.076251 9.764925 2.938962 8.436310 44 H 3.126614 8.501062 5.733565 8.715796 1.076988 45 H 9.008653 2.724180 11.278831 2.156086 9.527913 46 H 7.515167 4.023429 8.777855 2.138730 7.299146 47 H 10.822129 5.060446 13.114495 3.397066 10.976559 48 H 9.635574 5.881499 11.055404 3.397676 9.127118 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695710 4.976437 6.799518 6.207557 7.024745 34 H 6.917447 6.425219 8.151035 7.736676 8.517235 35 H 6.166107 4.571002 7.090873 5.751057 6.917375 36 H 7.647261 6.265193 8.686721 7.492955 8.623375 37 H 6.512466 5.468194 7.586726 6.707511 7.675717 38 H 6.887039 5.273157 7.747538 6.349436 7.517174 39 H 8.693801 6.913996 9.572502 7.983083 9.260639 40 H 11.119432 10.200974 12.348083 11.524655 12.538530 41 H 11.113133 9.380807 12.035426 10.449406 11.737680 42 H 9.182984 8.602457 10.339665 9.826307 10.637026 43 H 2.913327 4.307047 4.246301 5.305726 5.284607 44 H 9.819658 8.462096 10.591186 9.341003 10.375119 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341697 3.322685 0.000000 34 H 9.886175 2.565257 1.773228 0.000000 35 H 8.152860 3.051508 4.234162 4.681990 0.000000 36 H 9.892034 2.505134 4.715655 4.516775 1.771068 37 H 8.973454 2.479931 4.891423 4.823019 1.768440 38 H 8.687965 4.021713 2.538024 3.479885 3.448036 39 H 10.405950 4.269852 4.487347 4.652025 3.446310 40 H 13.891113 4.515134 6.118416 4.702040 6.468379 41 H 12.874671 5.757674 6.553065 6.206237 5.492545 42 H 11.935911 4.685965 3.633572 2.541753 6.704942 43 H 6.618129 5.157117 4.593353 5.157131 5.899033 44 H 11.396452 6.843621 4.766000 5.174037 7.100773 45 H 4.570972 6.836604 5.865864 6.895594 6.650210 46 H 4.586522 5.539877 4.524787 5.958649 3.686583 47 H 2.666467 8.938909 7.668179 8.969824 8.116812 48 H 2.667199 8.010821 6.718696 8.293231 5.949888 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789100 0.000000 39 H 3.046409 4.599154 2.390661 0.000000 40 H 4.994817 6.192384 5.970174 4.938495 0.000000 41 H 4.430767 6.196508 4.715917 2.495082 4.285203 42 H 6.209646 6.989641 4.556364 5.338335 4.225027 43 H 6.830798 5.667513 6.562442 8.233634 9.334847 44 H 7.100693 8.264437 3.741259 4.581392 6.583566 45 H 7.981675 6.759155 7.385369 9.195625 11.159106 46 H 5.409192 4.819067 4.404624 5.906496 9.444248 47 H 9.681141 8.514736 8.760342 10.623425 13.249250 48 H 7.714074 7.088361 6.465639 7.962716 11.861742 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391720 7.460997 0.000000 44 H 5.482563 4.154860 9.288153 0.000000 45 H 11.553781 9.165610 2.252292 10.219009 0.000000 46 H 8.366574 8.073511 4.772861 7.741937 4.281010 47 H 13.082167 11.133671 4.696176 11.496050 2.449883 48 H 10.389564 10.275546 6.323404 9.379018 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622125 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2959471600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2561230955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000728 -0.000003297 -0.000001792 2 9 0.000000394 -0.000003675 -0.000001162 3 9 0.000000498 -0.000000254 -0.000000764 4 8 -0.000000143 0.000001047 0.000000833 5 7 -0.000000445 -0.000001862 0.000002893 6 7 0.000000219 0.000000356 -0.000001524 7 7 -0.000001025 -0.000000482 0.000004110 8 7 -0.000001345 -0.000002616 0.000005115 9 7 -0.000000118 0.000005380 0.000000823 10 6 0.000000355 0.000000124 -0.000000483 11 6 0.000000443 -0.000000750 -0.000001850 12 6 -0.000000417 -0.000001654 0.000001275 13 6 -0.000000102 -0.000000450 0.000000135 14 6 0.000000784 0.000000927 -0.000003487 15 6 0.000000389 -0.000001177 -0.000001985 16 6 -0.000000007 -0.000002126 -0.000000834 17 6 -0.000000156 0.000001313 -0.000000192 18 6 0.000000304 -0.000000715 -0.000001200 19 6 0.000000861 -0.000001943 -0.000000716 20 6 0.000000074 0.000001411 -0.000000222 21 6 -0.000001071 -0.000002951 0.000003920 22 6 0.000000516 -0.000002483 -0.000001754 23 6 -0.000000349 -0.000000389 -0.000000986 24 6 0.000000212 0.000000704 -0.000000661 25 6 -0.000001169 -0.000000490 0.000005437 26 6 0.000000183 -0.000000002 -0.000000663 27 6 0.000000122 0.000002640 -0.000000641 28 6 0.000000277 0.000001219 -0.000000250 29 6 -0.000000371 0.000003832 -0.000000109 30 6 -0.000000016 0.000003069 0.000000082 31 6 -0.000000688 0.000004535 0.000000590 32 1 0.000000648 -0.000001916 -0.000002658 33 1 -0.000000405 -0.000001687 0.000001850 34 1 -0.000000046 -0.000003427 0.000000662 35 1 0.000000663 0.000002284 -0.000002752 36 1 0.000000886 0.000001384 -0.000003393 37 1 0.000001108 0.000000755 -0.000004661 38 1 -0.000000625 0.000001460 0.000001969 39 1 -0.000000150 0.000002681 0.000000354 40 1 0.000000338 -0.000003338 -0.000001391 41 1 -0.000000051 0.000002694 -0.000000105 42 1 -0.000000485 -0.000004605 0.000003021 43 1 0.000000503 -0.000003515 -0.000001607 44 1 -0.000001518 0.000000302 0.000006360 45 1 0.000000360 -0.000001436 -0.000001271 46 1 0.000000054 0.000003127 -0.000000335 47 1 0.000000053 0.000000695 -0.000000412 48 1 -0.000000271 0.000005301 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000091 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= -4.37D-11 DEPred=-4.87D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.47462785D-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: 0.58944 0.41056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002944 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 -0.00000 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-3.14059 D115 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-2.258450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575609 2.602848 2 9 0 -3.555520 -0.939185 1.736269 3 9 0 -6.925959 -0.954086 -1.501470 4 8 0 -0.782203 0.310123 -1.217515 5 7 0 -2.177654 1.986196 0.806221 6 7 0 1.561671 -1.046292 0.238714 7 7 0 -1.968566 2.726220 -0.303405 8 7 0 -3.789716 3.459428 0.799811 9 7 0 8.652798 0.785420 -1.743769 10 6 0 -1.501964 -0.187026 -0.117410 11 6 0 -0.865046 -1.549580 0.272175 12 6 0 -1.371989 0.812381 1.051558 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773329 -2.476926 -0.936288 15 6 0 0.490029 -1.368828 0.889345 16 6 0 -3.929120 -0.765141 0.447860 17 6 0 -3.408110 -0.224622 -1.795766 18 6 0 2.653994 -0.937608 1.067528 19 6 0 -5.261122 -0.958804 0.142359 20 6 0 -4.735915 -0.409056 -2.155703 21 6 0 -3.272555 2.426772 1.439562 22 6 0 2.394061 -1.187735 2.387600 23 6 0 -5.639509 -0.773205 -1.175253 24 6 0 3.949907 -0.572972 0.485804 25 6 0 -2.960293 3.596857 -0.258819 26 6 0 5.119910 -0.548003 1.251931 27 6 0 4.023259 -0.240634 -0.870646 28 6 0 6.329638 -0.198298 0.684501 29 6 0 5.228524 0.109788 -1.449151 30 6 0 6.390539 0.133383 -0.673015 31 6 0 7.638630 0.493307 -1.263960 32 1 0 -1.521603 -1.989186 1.023958 33 1 0 -0.327882 1.109790 1.131706 34 1 0 -1.694864 0.379528 1.993340 35 1 0 -0.095320 -2.053762 -1.672939 36 1 0 -1.753109 -2.610057 -1.391955 37 1 0 -0.396286 -3.451835 -0.632653 38 1 0 -1.016348 1.248803 -1.307204 39 1 0 -2.679270 0.054693 -2.541716 40 1 0 -5.972494 -1.239926 0.903189 41 1 0 -5.070492 -0.274803 -3.173316 42 1 0 -3.641611 1.975405 2.345266 43 1 0 3.068412 -1.165638 3.226097 44 1 0 -3.080701 4.355173 -1.014043 45 1 0 5.090463 -0.809707 2.300135 46 1 0 3.118768 -0.260760 -1.459935 47 1 0 7.229065 -0.182802 1.282641 48 1 0 5.277254 0.366207 -2.497532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943241 3.364722 6.042938 2.975234 0.000000 6 N 2.557740 5.332897 8.664676 3.074770 4.847742 7 N 5.856309 4.484850 6.289337 2.842636 1.350046 8 N 7.009580 4.503287 5.883113 4.799257 2.183849 9 N 9.330413 12.811243 15.677444 9.461611 11.191202 10 C 3.789588 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546226 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363437 2.801216 4.992787 15 C 1.744155 4.155519 7.802877 2.979314 4.287147 16 C 5.207233 1.352726 3.580032 3.719241 3.281145 17 C 6.196129 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918444 4.311114 5.653471 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588565 21 C 5.786598 3.390837 5.781630 4.212139 1.339416 22 C 1.711089 5.990286 10.101596 5.032801 5.785773 23 C 7.458876 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617690 11.062503 5.106272 6.648233 25 C 6.974713 4.991027 6.162936 4.057807 2.083522 26 C 4.695920 8.697741 12.363215 6.455190 7.737911 27 C 4.961597 8.044990 10.990557 4.849341 6.798675 28 C 6.066682 9.968524 13.455874 7.379325 8.784125 29 C 6.276375 9.402482 12.201066 6.018523 7.966121 30 C 6.750103 10.289759 13.386488 7.195550 8.890163 31 C 8.173335 11.677431 14.638259 8.422953 10.142673 32 H 2.790242 2.397229 6.054444 3.295108 4.035031 33 H 3.243324 3.870587 7.397826 2.522839 2.072603 34 H 3.182735 2.295023 6.430908 3.338766 2.055169 35 H 4.383059 4.983770 6.920717 2.503432 5.177221 36 H 4.821979 3.978226 5.432551 3.082294 5.112510 37 H 3.909372 4.680381 7.044872 3.826660 5.900493 38 H 5.133784 4.527407 6.309831 0.971590 2.521696 39 H 6.389515 4.478477 4.487105 2.327577 3.897564 40 H 6.933893 2.574146 2.602535 5.817144 4.981774 41 H 8.296692 5.180788 2.588291 4.749392 5.414549 42 H 5.646900 2.978779 5.845190 4.862385 2.124133 43 H 2.443596 6.793184 11.058124 6.062244 6.581114 44 H 7.928751 5.984972 6.573571 4.656922 3.121043 45 H 4.426280 8.665317 12.604263 6.936576 7.929336 46 H 4.887389 7.431157 10.068713 3.949968 6.183556 47 H 6.765479 10.820590 14.446829 8.406793 9.665293 48 H 7.096326 9.881651 12.314777 6.193432 8.313532 6 7 8 9 10 6 N 0.000000 7 N 5.195028 0.000000 8 N 7.018097 2.251947 0.000000 9 N 7.587456 10.892875 12.978300 0.000000 10 C 3.201722 2.956233 4.401333 10.330048 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566756 2.419630 3.593833 10.407254 1.543436 13 C 4.633329 3.283987 4.146960 11.748501 1.526391 14 C 2.979861 5.376045 6.881346 10.007337 2.538722 15 C 1.294515 4.923085 6.452619 8.843352 2.525520 16 C 5.501961 4.074036 4.241495 12.865152 2.558287 17 C 5.432585 3.606507 4.522706 12.103239 2.540017 18 C 1.375469 6.055671 7.805575 6.845280 4.386279 19 C 6.824034 4.961757 4.702983 14.149098 3.846347 20 C 6.767488 4.573749 4.959387 13.448200 3.829148 21 C 6.072393 2.197268 1.320271 12.451573 3.520099 22 C 2.308807 6.449268 7.896600 7.754569 4.738724 23 C 7.343765 5.146058 5.023723 14.388279 4.310674 24 C 2.447193 6.821718 8.732732 5.378979 5.498702 25 C 6.500349 1.320424 1.351861 12.040479 4.057646 26 C 3.733090 7.961539 9.779844 4.820117 6.771604 27 C 2.817655 6.710138 8.804741 4.821593 5.576588 28 C 4.863262 8.853754 10.760742 3.501610 7.872558 29 C 4.198954 7.743162 9.879603 3.502703 6.867394 30 C 5.053795 8.759798 10.810614 2.586403 7.918521 31 C 6.446536 9.909934 11.985997 1.159346 9.237310 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002755 2.713712 4.197052 9.435368 2.149533 34 H 3.964429 3.294983 3.911355 11.009307 2.193960 35 H 2.723055 5.313464 7.082254 9.197583 2.807672 36 H 4.011510 5.450432 6.766849 10.951527 2.749294 37 H 3.221725 6.383481 7.831531 10.053598 3.485251 38 H 3.781997 2.024128 4.125282 9.690082 1.926924 39 H 5.189271 3.556992 4.898072 11.383604 2.705870 40 H 7.565888 5.763473 5.182580 15.000252 4.704875 41 H 7.498182 5.183094 5.600946 13.838221 4.699006 42 H 6.375136 3.221530 2.147717 13.011101 3.913945 43 H 3.347980 7.278399 8.620442 7.726032 5.746744 44 H 7.231656 2.096506 2.143625 12.286197 4.891619 45 H 4.093629 8.313308 9.966647 5.620305 7.049280 46 H 2.434547 6.011704 8.165378 5.639197 4.812377 47 H 5.827070 9.776215 11.615184 3.481900 8.842569 48 H 4.825738 7.930055 10.131655 3.483991 7.206168 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526029 3.889662 3.057473 0.000000 15 C 1.499933 2.872473 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847738 4.481989 17 C 3.535402 3.650811 1.392152 3.571225 4.869756 18 C 3.659336 4.389904 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858853 5.813935 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431080 5.994752 5.372742 22 C 3.902273 4.468624 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161344 6.495273 24 C 4.917639 5.528278 6.988324 5.287376 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154757 26 C 6.146770 6.635929 8.274187 6.575661 4.716039 27 C 5.187958 5.823437 7.003803 5.292690 4.105375 28 C 7.332084 7.776327 9.373387 7.633560 5.959289 29 C 6.545843 7.093233 8.268660 6.555635 5.487094 30 C 7.507947 7.980729 9.375638 7.629157 6.285987 31 C 8.879505 9.308851 10.672517 8.926965 7.694594 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164079 2.621310 34 H 2.715228 1.085616 2.893406 4.194195 3.008207 35 H 2.151777 4.155424 3.522556 1.086930 2.716075 36 H 2.163931 4.222451 2.682634 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727810 38 H 3.216873 2.425016 2.681649 3.752025 3.734433 39 H 3.712557 3.898037 2.124242 3.552337 4.882934 40 H 5.155587 5.039704 3.415712 5.652004 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942928 2.859630 3.754560 6.230480 5.511266 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009792 45 H 6.334676 6.778894 8.536799 6.902036 4.844268 46 H 4.531229 5.256057 6.165904 4.509326 3.695565 47 H 8.270657 8.661520 10.351788 8.615391 6.853900 48 H 7.004953 7.550335 8.521481 6.865162 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969031 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185166 6.825060 4.135126 4.807211 22 C 6.627503 7.217571 1.368473 7.980936 8.490259 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711506 1.466544 9.225501 9.080084 25 C 4.523831 4.143242 7.337628 5.119454 4.774761 26 C 9.087278 9.062017 2.503305 10.448240 10.429217 27 C 8.077989 7.488748 2.473293 9.367053 8.854539 28 C 10.277131 10.048689 3.768772 11.628327 11.426182 29 C 9.392901 8.650053 3.749521 10.663370 10.002922 30 C 10.419169 9.869258 4.258906 11.731109 11.237908 31 C 11.761244 11.082811 5.685943 13.057181 12.439406 32 H 2.761578 3.824061 4.306196 3.977802 4.789453 33 H 4.117272 4.454049 3.617671 5.440106 5.704797 34 H 2.947995 4.202087 4.637299 4.235028 5.204269 35 H 4.566876 3.786214 4.039144 5.583883 4.947044 36 H 3.394651 2.931278 5.316832 4.169761 3.784818 37 H 4.568014 4.564956 4.303041 5.521094 5.514578 38 H 3.952273 2.851351 4.887857 4.999287 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694975 7.053574 4.010636 5.209787 43 H 7.539526 8.249240 2.209788 8.884445 9.510190 44 H 5.392086 4.657554 8.076707 5.859169 5.171170 45 H 9.207920 9.452220 2.733507 10.575137 10.796884 46 H 7.318935 6.535612 2.657481 8.560208 7.886833 47 H 11.204511 11.073745 4.641905 12.566113 12.451271 48 H 9.732040 8.733676 4.614226 10.944499 10.048952 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878583 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207254 8.105109 0.000000 26 C 8.906063 3.021465 11.032091 1.398743 9.206080 27 C 8.104382 3.763967 9.682226 1.398494 7.991913 28 C 9.983146 4.400942 12.126404 2.417226 10.079477 29 C 9.272616 4.943521 10.907283 2.417659 8.979602 30 C 10.153718 5.204282 12.074610 2.792577 9.980244 31 C 11.406195 6.607972 13.338700 4.219633 11.089612 32 H 4.768569 4.223064 4.824137 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642020 3.879259 34 H 2.643291 4.396710 5.189316 5.919743 4.126104 35 H 6.313293 4.840970 5.711878 4.818378 6.491326 36 H 5.974601 5.788528 4.304078 6.340354 6.423945 37 H 6.864767 4.694051 5.912771 5.331809 7.509857 38 H 3.744704 5.587412 5.047727 5.585465 3.223569 39 H 4.672186 7.181954 3.363874 7.314767 4.223449 40 H 4.584980 8.497378 2.156068 9.953545 5.815333 41 H 5.640012 9.352902 2.136454 9.738874 5.285545 42 H 1.077141 6.814439 4.892904 8.220885 3.142381 43 H 7.503664 1.076251 9.764926 2.938961 8.436308 44 H 3.126614 8.501060 5.733563 8.715824 1.076988 45 H 9.008632 2.724176 11.278828 2.156086 9.527892 46 H 7.515246 4.023432 8.777873 2.138731 7.299238 47 H 10.822131 5.060443 13.114496 3.397066 10.976563 48 H 9.635656 5.881501 11.055424 3.397676 9.127219 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695715 4.976493 6.799533 6.207613 7.024782 34 H 6.917452 6.425258 8.151047 7.736717 8.517263 35 H 6.166100 4.570973 7.090864 5.751030 6.917356 36 H 7.647261 6.265170 8.686717 7.492932 8.623360 37 H 6.512474 5.468165 7.586728 6.707482 7.675703 38 H 6.887041 5.273200 7.747547 6.349482 7.517202 39 H 8.693803 6.914014 9.572507 7.983103 9.260652 40 H 11.119433 10.200987 12.348087 11.524670 12.538540 41 H 11.113134 9.380819 12.035429 10.449420 11.737689 42 H 9.182985 8.602508 10.339677 9.826363 10.637062 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819663 8.462166 10.591205 9.341083 10.375172 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341737 3.322685 0.000000 34 H 9.886205 2.565254 1.773228 0.000000 35 H 8.152841 3.051509 4.234168 4.681991 0.000000 36 H 9.892018 2.505137 4.715655 4.516772 1.771068 37 H 8.973437 2.479928 4.891428 4.823016 1.768440 38 H 8.687996 4.021712 2.538029 3.479886 3.448041 39 H 10.405965 4.269855 4.487347 4.652021 3.446325 40 H 13.891124 4.515130 6.118417 4.702040 6.468380 41 H 12.874682 5.757676 6.553065 6.206234 5.492556 42 H 11.935952 4.685965 3.633568 2.541751 6.704949 43 H 6.618127 5.157120 4.593350 5.157134 5.899027 44 H 11.396514 6.843619 4.766000 5.174036 7.100782 45 H 4.570971 6.836608 5.865846 6.895583 6.650212 46 H 4.586521 5.539876 4.524865 5.958702 3.686542 47 H 2.666466 8.938911 7.668182 8.969828 8.116807 48 H 2.667199 8.010819 6.718767 8.293283 5.949854 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789101 0.000000 39 H 3.046410 4.599160 2.390655 0.000000 40 H 4.994812 6.192370 5.970175 4.938494 0.000000 41 H 4.430766 6.196507 4.715913 2.495081 4.285203 42 H 6.209647 6.989640 4.556368 5.338335 4.225039 43 H 6.830799 5.667520 6.562439 8.233633 9.334848 44 H 7.100686 8.264437 3.741262 4.581382 6.583569 45 H 7.981683 6.759178 7.385356 9.195621 11.159101 46 H 5.409159 4.819020 4.404689 5.906522 9.444266 47 H 9.681141 8.514746 8.760343 10.623427 13.249251 48 H 7.714043 7.088320 6.465700 7.962743 11.861762 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391719 7.460993 0.000000 44 H 5.482555 4.154861 9.288150 0.000000 45 H 11.553778 9.165587 2.252284 10.218986 0.000000 46 H 8.366591 8.073581 4.772865 7.742033 4.281010 47 H 13.082168 11.133671 4.696171 11.496054 2.449883 48 H 10.389583 10.275620 6.323406 9.379126 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949833686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551593137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 3323 2786. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000616 -0.000003412 -0.000002065 2 9 0.000000355 -0.000003672 -0.000001034 3 9 0.000000255 -0.000000287 -0.000000896 4 8 -0.000000174 0.000001391 0.000000625 5 7 -0.000000640 -0.000001977 0.000003106 6 7 0.000000295 0.000000232 -0.000001356 7 7 -0.000000950 -0.000000315 0.000004049 8 7 -0.000001054 -0.000002425 0.000005057 9 7 -0.000000342 0.000005461 0.000000862 10 6 0.000000022 -0.000000351 -0.000000086 11 6 0.000000503 -0.000000669 -0.000001933 12 6 -0.000000274 -0.000001886 0.000001311 13 6 0.000000067 -0.000000353 -0.000000219 14 6 0.000000779 0.000001024 -0.000003302 15 6 0.000000508 -0.000001092 -0.000001872 16 6 0.000000186 -0.000001998 -0.000000798 17 6 -0.000000031 0.000001331 -0.000000032 18 6 0.000000311 -0.000000621 -0.000001286 19 6 0.000000362 -0.000002000 -0.000000987 20 6 -0.000000024 0.000001375 -0.000000227 21 6 -0.000000854 -0.000003126 0.000003627 22 6 0.000000494 -0.000002505 -0.000001650 23 6 0.000000169 -0.000000319 -0.000000669 24 6 0.000000136 0.000000678 -0.000000838 25 6 -0.000001524 -0.000000546 0.000005397 26 6 0.000000266 0.000000008 -0.000000831 27 6 0.000000045 0.000002638 -0.000000421 28 6 0.000000115 0.000001248 -0.000000513 29 6 -0.000000077 0.000003850 0.000000136 30 6 -0.000000062 0.000003153 0.000000057 31 6 -0.000000439 0.000004362 0.000000588 32 1 0.000000706 -0.000001956 -0.000002603 33 1 -0.000000361 -0.000001702 0.000001731 34 1 -0.000000080 -0.000003398 0.000000737 35 1 0.000000619 0.000002313 -0.000002746 36 1 0.000000817 0.000001347 -0.000003438 37 1 0.000001131 0.000000748 -0.000004683 38 1 -0.000000533 0.000001499 0.000001928 39 1 -0.000000145 0.000002641 0.000000320 40 1 0.000000434 -0.000003327 -0.000001356 41 1 -0.000000073 0.000002693 -0.000000043 42 1 -0.000000609 -0.000004567 0.000003070 43 1 0.000000509 -0.000003466 -0.000001610 44 1 -0.000001551 0.000000318 0.000006397 45 1 0.000000336 -0.000001485 -0.000001187 46 1 -0.000000011 0.000003131 -0.000000344 47 1 0.000000054 0.000000682 -0.000000421 48 1 -0.000000284 0.000005332 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006397 RMS 0.000001938 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 0.000000027 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= -8.19D-12 DEPred=-2.26D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.11319077D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.913795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575630 2.602850 2 9 0 -3.555519 -0.939167 1.736275 3 9 0 -6.925963 -0.954077 -1.501460 4 8 0 -0.782201 0.310105 -1.217522 5 7 0 -2.177639 1.986196 0.806207 6 7 0 1.561667 -1.046297 0.238718 7 7 0 -1.968549 2.726213 -0.303424 8 7 0 -3.789694 3.459436 0.799790 9 7 0 8.652780 0.785464 -1.743763 10 6 0 -1.501962 -0.187035 -0.117412 11 6 0 -0.865050 -1.549588 0.272180 12 6 0 -1.371980 0.812379 1.051550 13 6 0 -2.968244 -0.396573 -0.486170 14 6 0 -0.773336 -2.476941 -0.936278 15 6 0 0.490026 -1.368839 0.889349 16 6 0 -3.929120 -0.765132 0.447865 17 6 0 -3.408110 -0.224634 -1.795766 18 6 0 2.653991 -0.937617 1.067531 19 6 0 -5.261124 -0.958790 0.142368 20 6 0 -4.735916 -0.409064 -2.155700 21 6 0 -3.272537 2.426781 1.439546 22 6 0 2.394060 -1.187752 2.387602 23 6 0 -5.639511 -0.773200 -1.175246 24 6 0 3.949901 -0.572972 0.485808 25 6 0 -2.960272 3.596856 -0.258842 26 6 0 5.119912 -0.548037 1.251925 27 6 0 4.023244 -0.240592 -0.870633 28 6 0 6.329636 -0.198321 0.684496 29 6 0 5.228506 0.109841 -1.449136 30 6 0 6.390528 0.133404 -0.673010 31 6 0 7.638616 0.493340 -1.263954 32 1 0 -1.521608 -1.989188 1.023965 33 1 0 -0.327870 1.109783 1.131692 34 1 0 -1.694854 0.379534 1.993335 35 1 0 -0.095327 -2.053783 -1.672932 36 1 0 -1.753117 -2.610073 -1.391944 37 1 0 -0.396294 -3.451850 -0.632639 38 1 0 -1.016341 1.248786 -1.307215 39 1 0 -2.679269 0.054670 -2.541719 40 1 0 -5.972496 -1.239902 0.903201 41 1 0 -5.070494 -0.274818 -3.173313 42 1 0 -3.641595 1.975421 2.345252 43 1 0 3.068412 -1.165656 3.226099 44 1 0 -3.080677 4.355168 -1.014069 45 1 0 5.090472 -0.809778 2.300120 46 1 0 3.118747 -0.260694 -1.459914 47 1 0 7.229069 -0.182852 1.282628 48 1 0 5.277228 0.366294 -2.497510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524691 4.239917 6.278901 0.000000 5 N 4.943253 3.364719 6.042939 2.975233 0.000000 6 N 2.557740 5.332894 8.664675 3.074765 4.847729 7 N 5.856321 4.484848 6.289339 2.842635 1.350046 8 N 7.009592 4.503282 5.883113 4.799255 2.183849 9 N 9.330413 12.811229 15.677434 9.461594 11.191162 10 C 3.789594 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343114 2.384227 3.809180 12 C 3.546237 2.881772 6.362779 2.397667 1.444690 13 C 4.969328 2.361899 4.123732 2.411028 2.823630 14 C 3.953788 4.153051 6.363439 2.801215 4.992787 15 C 1.744154 4.155519 7.802877 2.979316 4.287145 16 C 5.207236 1.352726 3.580032 3.719241 3.281143 17 C 6.196132 3.606606 3.604718 2.741480 3.629338 18 C 2.534165 6.245418 9.918442 4.311113 5.653462 19 C 6.516566 2.334526 2.339633 4.849758 4.315264 20 C 7.348909 4.101441 2.349760 4.126651 4.588567 21 C 5.786609 3.390831 5.781629 4.212138 1.339416 22 C 1.711089 5.990285 10.101596 5.032805 5.785775 23 C 7.458878 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617684 11.062499 5.106266 6.648214 25 C 6.974726 4.991023 6.162937 4.057806 2.083522 26 C 4.695921 8.697740 12.363215 6.455192 7.737910 27 C 4.961595 8.044975 10.990547 4.849319 6.798627 28 C 6.066682 9.968520 13.455871 7.379322 8.784115 29 C 6.276374 9.402466 12.201056 6.018500 7.966069 30 C 6.750103 10.289748 13.386481 7.195537 8.890130 31 C 8.173334 11.677419 14.638250 8.422938 10.142636 32 H 2.790240 2.397233 6.054443 3.295109 4.035032 33 H 3.243339 3.870586 7.397826 2.522838 2.072604 34 H 3.182745 2.295022 6.430910 3.338766 2.055169 35 H 4.383056 4.983773 6.920718 2.503430 5.177218 36 H 4.821974 3.978232 5.432554 3.082295 5.112512 37 H 3.909361 4.680388 7.044877 3.826659 5.900493 38 H 5.133794 4.527405 6.309831 0.971590 2.521694 39 H 6.389518 4.478477 4.487105 2.327576 3.897568 40 H 6.933894 2.574146 2.602535 5.817143 4.981772 41 H 8.296694 5.180788 2.588291 4.749391 5.414552 42 H 5.646911 2.978772 5.845187 4.862384 2.124133 43 H 2.443596 6.793183 11.058124 6.062249 6.581117 44 H 7.928764 5.984969 6.573572 4.656921 3.121043 45 H 4.426281 8.665323 12.604266 6.936586 7.929356 46 H 4.887386 7.431136 10.068699 3.949931 6.183488 47 H 6.765481 10.820590 14.446829 8.406795 9.665294 48 H 7.096325 9.881629 12.314762 6.193400 8.313464 6 7 8 9 10 6 N 0.000000 7 N 5.195015 0.000000 8 N 7.018084 2.251947 0.000000 9 N 7.587454 10.892829 12.978250 0.000000 10 C 3.201716 2.956234 4.401332 10.330032 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566743 2.419630 3.593833 10.407224 1.543436 13 C 4.633325 3.283988 4.146960 11.748487 1.526391 14 C 2.979866 5.376045 6.881346 10.007347 2.538722 15 C 1.294515 4.923083 6.452617 8.843351 2.525519 16 C 5.501958 4.074035 4.241492 12.865139 2.558287 17 C 5.432581 3.606511 4.522708 12.103226 2.540016 18 C 1.375468 6.055662 7.805565 6.845280 4.386275 19 C 6.824032 4.961757 4.702981 14.149086 3.846347 20 C 6.767486 4.573753 4.959390 13.448189 3.829148 21 C 6.072380 2.197268 1.320271 12.451529 3.520098 22 C 2.308807 6.449271 7.896602 7.754569 4.738726 23 C 7.343763 5.146060 5.023723 14.388267 4.310674 24 C 2.447192 6.821698 8.732711 5.378978 5.498694 25 C 6.500336 1.320424 1.351861 12.040427 4.057646 26 C 3.733089 7.961538 9.779843 4.820118 6.771604 27 C 2.817654 6.710085 8.804687 4.821593 5.576568 28 C 4.863261 8.853743 10.760731 3.501610 7.872555 29 C 4.198953 7.743104 9.879543 3.502703 6.867374 30 C 5.053794 8.759761 10.810576 2.586403 7.918508 31 C 6.446535 9.909892 11.985952 1.159346 9.237296 32 H 3.318470 4.919017 5.906096 10.903081 2.133281 33 H 3.002739 2.713711 4.197053 9.435333 2.149533 34 H 3.964418 3.294983 3.911355 11.009279 2.193960 35 H 2.723062 5.313462 7.082251 9.197593 2.807670 36 H 4.011514 5.450434 6.766851 10.951536 2.749295 37 H 3.221732 6.383481 7.831531 10.053615 3.485251 38 H 3.781989 2.024127 4.125280 9.690054 1.926925 39 H 5.189268 3.556998 4.898076 11.383591 2.705870 40 H 7.565886 5.763471 5.182575 15.000241 4.704875 41 H 7.498180 5.183099 5.600950 13.838211 4.699006 42 H 6.375124 3.221530 2.147717 13.011061 3.913944 43 H 3.347980 7.278403 8.620445 7.726032 5.746746 44 H 7.231643 2.096506 2.143625 12.286141 4.891619 45 H 4.093627 8.313329 9.966671 5.620305 7.049288 46 H 2.434547 6.011627 8.165304 5.639197 4.812348 47 H 5.827069 9.776216 11.615186 3.481900 8.842570 48 H 4.825738 7.929976 10.131574 3.483990 7.206141 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057474 0.000000 15 C 1.499933 2.872470 3.846685 2.481309 0.000000 16 C 3.167770 3.064627 1.389799 3.847742 4.481989 17 C 3.535401 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389895 5.858006 4.258091 2.213695 19 C 4.437495 4.369106 2.443041 4.858858 5.813935 20 C 4.709459 4.805668 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431079 5.994751 5.372740 22 C 3.902273 4.468625 6.135049 4.768919 2.429588 23 C 5.049089 5.067988 2.784303 5.161347 6.495273 24 C 4.917638 5.528262 6.988318 5.287381 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635927 8.274187 6.575658 4.716038 27 C 5.187957 5.823398 7.003787 5.292707 4.105375 28 C 7.332082 7.776319 9.373384 7.633560 5.959289 29 C 6.545842 7.093194 8.268643 6.555652 5.487093 30 C 7.507946 7.980704 9.375627 7.629165 6.285986 31 C 8.879504 9.308823 10.672505 8.926975 7.694593 32 H 1.090641 2.805695 2.628629 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164077 2.621307 34 H 2.715228 1.085616 2.893407 4.194196 3.008204 35 H 2.151777 4.155421 3.522556 1.086930 2.716077 36 H 2.163931 4.222452 2.682637 1.088727 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727810 38 H 3.216873 2.425016 2.681649 3.752024 3.734434 39 H 3.712554 3.898039 2.124242 3.552334 4.882933 40 H 5.155589 5.039703 3.415712 5.652009 6.463823 41 H 5.584104 5.719307 3.413945 5.321582 6.972911 42 H 4.942927 2.859630 3.754558 6.230480 5.511263 43 H 4.934082 5.325257 7.128369 5.814111 3.485650 44 H 6.436582 4.442723 4.782296 7.211629 7.009791 45 H 6.334674 6.778908 8.536805 6.902025 4.844267 46 H 4.531229 5.256002 6.165881 4.509353 3.695564 47 H 8.270655 8.661520 10.351788 8.615387 6.853899 48 H 7.004953 7.550284 8.521459 6.865185 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742098 0.000000 19 C 1.380241 2.780110 7.969028 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185167 6.825050 4.135123 4.807212 22 C 6.627503 7.217572 1.368473 7.980936 8.490260 23 C 2.357963 2.380152 8.592977 1.383375 1.382161 24 C 7.881456 7.711501 1.466544 9.225497 9.080080 25 C 4.523830 4.143245 7.337619 5.119453 4.774765 26 C 9.087278 9.062017 2.503305 10.448240 10.429217 27 C 8.077974 7.488734 2.473292 9.367041 8.854528 28 C 10.277128 10.048686 3.768772 11.628325 11.426180 29 C 9.392886 8.650038 3.749521 10.663357 10.002909 30 C 10.419159 9.869249 4.258906 11.731100 11.237900 31 C 11.761233 11.082800 5.685943 13.057171 12.439397 32 H 2.761580 3.824059 4.306196 3.977803 4.789451 33 H 4.117272 4.454050 3.617660 5.440105 5.704797 34 H 2.947996 4.202089 4.637289 4.235029 5.204271 35 H 4.566878 3.786212 4.039148 5.583886 4.947043 36 H 3.394657 2.931278 5.316834 4.169767 3.784819 37 H 4.568019 4.564955 4.303044 5.521100 5.514578 38 H 3.952272 2.851352 4.887854 4.999286 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345650 4.694975 7.053564 4.010631 5.209786 43 H 7.539527 8.249242 2.209788 8.884444 9.510191 44 H 5.392085 4.657558 8.076698 5.859168 5.171175 45 H 9.207925 9.452225 2.733506 10.575142 10.796889 46 H 7.318915 6.535592 2.657480 8.560192 7.886816 47 H 11.204511 11.073745 4.641905 12.566113 12.451271 48 H 9.732020 8.733656 4.614225 10.944481 10.048934 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878563 2.532867 9.734270 0.000000 25 C 2.085930 7.652777 5.207255 8.105088 0.000000 26 C 8.906062 3.021467 11.032091 1.398743 9.206080 27 C 8.104334 3.763966 9.682215 1.398494 7.991857 28 C 9.983136 4.400943 12.126402 2.417226 10.079466 29 C 9.272563 4.943520 10.907271 2.417658 8.979540 30 C 10.153684 5.204282 12.074602 2.792577 9.980204 31 C 11.406155 6.607972 13.338690 4.219633 11.089566 32 H 4.768569 4.223063 4.824136 5.677384 5.909250 33 H 3.240420 3.776888 6.089427 4.642000 3.879259 34 H 2.643291 4.396709 5.189317 5.919727 4.126105 35 H 6.313291 4.840971 5.711879 4.818385 6.491323 36 H 5.974602 5.788527 4.304082 6.340359 6.423947 37 H 6.864767 4.694047 5.912775 5.331817 7.509857 38 H 3.744702 5.587417 5.047727 5.585454 3.223567 39 H 4.672188 7.181955 3.363874 7.314763 4.223455 40 H 4.584976 8.497377 2.156069 9.953541 5.815330 41 H 5.640013 9.352903 2.136454 9.738870 5.285550 42 H 1.077141 6.814440 4.892902 8.220867 3.142381 43 H 7.503667 1.076251 9.764926 2.938961 8.436312 44 H 3.126614 8.501063 5.733565 8.715803 1.076988 45 H 9.008652 2.724179 11.278831 2.156086 9.527915 46 H 7.515178 4.023429 8.777858 2.138730 7.299159 47 H 10.822132 5.060445 13.114496 3.397066 10.976565 48 H 9.635585 5.881499 11.055407 3.397676 9.127134 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799901 6.114938 8.060054 7.489071 8.365824 33 H 5.695713 4.976446 6.799523 6.207566 7.024752 34 H 6.917449 6.425224 8.151038 7.736682 8.517240 35 H 6.166099 4.570992 7.090865 5.751048 6.917366 36 H 7.647258 6.265185 8.686717 7.492947 8.623369 37 H 6.512468 5.468193 7.586728 6.707510 7.675717 38 H 6.887043 5.273164 7.747542 6.349444 7.517180 39 H 8.693803 6.913999 9.572505 7.983087 9.260642 40 H 11.119433 10.200976 12.348084 11.524657 12.538531 41 H 11.113134 9.380809 12.035428 10.449409 11.737682 42 H 9.182985 8.602464 10.339668 9.826314 10.637031 43 H 2.913326 4.307047 4.246301 5.305726 5.284607 44 H 9.819664 8.462108 10.591194 9.341017 10.375130 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341704 3.322685 0.000000 34 H 9.886180 2.565255 1.773228 0.000000 35 H 8.152850 3.051509 4.234164 4.681990 0.000000 36 H 9.892027 2.505137 4.715654 4.516774 1.771068 37 H 8.973453 2.479929 4.891425 4.823017 1.768440 38 H 8.687971 4.021713 2.538027 3.479886 3.448039 39 H 10.405953 4.269852 4.487347 4.652023 3.446320 40 H 13.891114 4.515132 6.118417 4.702040 6.468383 41 H 12.874673 5.757674 6.553066 6.206236 5.492554 42 H 11.935916 4.685965 3.633570 2.541752 6.704946 43 H 6.618128 5.157119 4.593354 5.157133 5.899027 44 H 11.396464 6.843620 4.766000 5.174036 7.100779 45 H 4.570972 6.836605 5.865865 6.895595 6.650203 46 H 4.586521 5.539877 4.524798 5.958655 3.686573 47 H 2.666466 8.938910 7.668182 8.969827 8.116804 48 H 2.667199 8.010821 6.718706 8.293238 5.949879 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789100 0.000000 39 H 3.046407 4.599156 2.390657 0.000000 40 H 4.994819 6.192377 5.970174 4.938495 0.000000 41 H 4.430765 6.196507 4.715914 2.495081 4.285203 42 H 6.209648 6.989641 4.556366 5.338336 4.225033 43 H 6.830798 5.667515 6.562444 8.233636 9.334847 44 H 7.100689 8.264437 3.741260 4.581389 6.583567 45 H 7.981673 6.759159 7.385371 9.195626 11.159105 46 H 5.409183 4.819064 4.404634 5.906501 9.444250 47 H 9.681137 8.514738 8.760346 10.623428 13.249250 48 H 7.714065 7.088359 6.465648 7.962721 11.861745 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391721 7.460995 0.000000 44 H 5.482561 4.154860 9.288155 0.000000 45 H 11.553782 9.165608 2.252290 10.219011 0.000000 46 H 8.366577 8.073520 4.772862 7.741951 4.281010 47 H 13.082168 11.133672 4.696175 11.496056 2.449883 48 H 10.389567 10.275556 6.323404 9.379035 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896739 0.0622124 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2956833700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2558593103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000695 -0.000003348 -0.000001960 2 9 0.000000369 -0.000003666 -0.000001117 3 9 0.000000342 -0.000000278 -0.000000848 4 8 -0.000000176 0.000001297 0.000000684 5 7 -0.000000741 -0.000001751 0.000002944 6 7 0.000000341 0.000000256 -0.000001512 7 7 -0.000000947 -0.000000314 0.000004005 8 7 -0.000001366 -0.000002597 0.000005331 9 7 -0.000000302 0.000005392 0.000000869 10 6 0.000000201 -0.000000125 -0.000000256 11 6 0.000000449 -0.000000718 -0.000001997 12 6 -0.000000309 -0.000001877 0.000001360 13 6 -0.000000012 -0.000000404 -0.000000103 14 6 0.000000794 0.000000999 -0.000003391 15 6 0.000000421 -0.000001113 -0.000001819 16 6 0.000000175 -0.000002056 -0.000000721 17 6 -0.000000090 0.000001341 -0.000000137 18 6 0.000000321 -0.000000616 -0.000001224 19 6 0.000000542 -0.000002003 -0.000000837 20 6 0.000000090 0.000001411 -0.000000253 21 6 -0.000000912 -0.000003103 0.000003845 22 6 0.000000453 -0.000002529 -0.000001638 23 6 -0.000000095 -0.000000343 -0.000000849 24 6 0.000000264 0.000000705 -0.000000753 25 6 -0.000001056 -0.000000683 0.000005276 26 6 0.000000141 -0.000000000 -0.000000742 27 6 0.000000049 0.000002613 -0.000000482 28 6 0.000000099 0.000001207 -0.000000235 29 6 -0.000000286 0.000003820 -0.000000037 30 6 -0.000000103 0.000003129 0.000000012 31 6 -0.000000300 0.000004505 0.000000487 32 1 0.000000664 -0.000001952 -0.000002589 33 1 -0.000000394 -0.000001698 0.000001761 34 1 -0.000000068 -0.000003408 0.000000713 35 1 0.000000618 0.000002300 -0.000002726 36 1 0.000000836 0.000001361 -0.000003422 37 1 0.000001122 0.000000751 -0.000004669 38 1 -0.000000557 0.000001447 0.000001966 39 1 -0.000000166 0.000002652 0.000000356 40 1 0.000000388 -0.000003344 -0.000001357 41 1 -0.000000068 0.000002695 -0.000000047 42 1 -0.000000559 -0.000004544 0.000003001 43 1 0.000000493 -0.000003488 -0.000001636 44 1 -0.000001579 0.000000384 0.000006332 45 1 0.000000353 -0.000001434 -0.000001265 46 1 0.000000022 0.000003114 -0.000000346 47 1 0.000000105 0.000000708 -0.000000401 48 1 -0.000000260 0.000005304 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000054 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= 3.23D-11 DEPred=-5.91D-12 R=-5.46D+00 Trust test=-5.46D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.40285305D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004947 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 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2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96713 -0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00001 0.00001 -2.24148 D15 -0.17317 0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13793 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 0.00000 0.00000 -0.00000 -0.00000 -0.91702 D31 1.23542 -0.00000 0.00000 -0.00000 -0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97827 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82583 -0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17781 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03714 D49 0.10529 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00001 -0.00001 -0.93404 D53 2.20839 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 0.00000 0.00000 0.00001 0.00001 1.12747 D55 -0.97146 0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06655 0.00000 0.00000 0.00001 0.00001 -3.06654 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03907 D58 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13799 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11159 -0.00000 0.00000 0.00001 0.00001 -3.11158 D61 1.07267 -0.00000 0.00000 0.00001 0.00001 1.07267 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84896 -0.00000 0.00000 -0.00002 -0.00002 1.84894 D64 -1.28492 -0.00000 0.00000 -0.00002 -0.00002 -1.28495 D65 -2.27318 -0.00000 0.00000 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0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13776 -0.00000 0.00000 -0.00001 -0.00001 -3.13777 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05216 -0.00000 0.00000 -0.00005 -0.00005 -3.05221 D90 0.08933 -0.00000 0.00000 -0.00005 -0.00005 0.08928 D91 0.09317 -0.00000 0.00000 -0.00006 -0.00006 0.09312 D92 -3.04852 -0.00000 0.00000 -0.00006 -0.00006 -3.04858 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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=-2.216354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575587 2.602848 2 9 0 -3.555521 -0.939203 1.736263 3 9 0 -6.925956 -0.954098 -1.501481 4 8 0 -0.782205 0.310140 -1.217509 5 7 0 -2.177670 1.986197 0.806235 6 7 0 1.561675 -1.046285 0.238710 7 7 0 -1.968586 2.726227 -0.303387 8 7 0 -3.789740 3.459420 0.799832 9 7 0 8.652815 0.785374 -1.743775 10 6 0 -1.501966 -0.187017 -0.117408 11 6 0 -0.865043 -1.549570 0.272171 12 6 0 -1.372000 0.812385 1.051566 13 6 0 -2.968245 -0.396565 -0.486173 14 6 0 -0.773320 -2.476910 -0.936297 15 6 0 0.490031 -1.368816 0.889343 16 6 0 -3.929120 -0.765151 0.447854 17 6 0 -3.408110 -0.224610 -1.795767 18 6 0 2.653997 -0.937599 1.067525 19 6 0 -5.261120 -0.958820 0.142350 20 6 0 -4.735914 -0.409049 -2.155707 21 6 0 -3.272573 2.426764 1.439578 22 6 0 2.394062 -1.187716 2.387598 23 6 0 -5.639507 -0.773212 -1.175261 24 6 0 3.949912 -0.572971 0.485801 25 6 0 -2.960316 3.596860 -0.258797 26 6 0 5.119910 -0.547974 1.251936 27 6 0 4.023274 -0.240673 -0.870659 28 6 0 6.329640 -0.198280 0.684505 29 6 0 5.228541 0.109738 -1.449164 30 6 0 6.390550 0.133361 -0.673021 31 6 0 7.638644 0.493273 -1.263966 32 1 0 -1.521599 -1.989182 1.023951 33 1 0 -0.327894 1.109799 1.131719 34 1 0 -1.694874 0.379524 1.993343 35 1 0 -0.095307 -2.053743 -1.672941 36 1 0 -1.753098 -2.610037 -1.391969 37 1 0 -0.396280 -3.451821 -0.632664 38 1 0 -1.016355 1.248819 -1.307195 39 1 0 -2.679271 0.054715 -2.541713 40 1 0 -5.972491 -1.239952 0.903176 41 1 0 -5.070490 -0.274790 -3.173319 42 1 0 -3.641626 1.975390 2.345279 43 1 0 3.068413 -1.165620 3.226096 44 1 0 -3.080728 4.355178 -1.014017 45 1 0 5.090455 -0.809645 2.300148 46 1 0 3.118787 -0.260820 -1.459954 47 1 0 7.229063 -0.182762 1.282651 48 1 0 5.277278 0.366126 -2.497553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524676 4.239919 6.278902 0.000000 5 N 4.943230 3.364727 6.042938 2.975236 0.000000 6 N 2.557741 5.332900 8.664677 3.074774 4.847755 7 N 5.856298 4.484853 6.289335 2.842638 1.350046 8 N 7.009569 4.503293 5.883114 4.799260 2.183849 9 N 9.330413 12.811256 15.677454 9.461628 11.191244 10 C 3.789583 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546216 2.881776 6.362778 2.397668 1.444689 13 C 4.969321 2.361899 4.123732 2.411029 2.823629 14 C 3.953799 4.153041 6.363435 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979313 4.287149 16 C 5.207230 1.352726 3.580032 3.719242 3.281147 17 C 6.196127 3.606606 3.604718 2.741482 3.629334 18 C 2.534165 6.245424 9.918445 4.311115 5.653482 19 C 6.516562 2.334526 2.339633 4.849759 4.315266 20 C 7.348907 4.101441 2.349761 4.126653 4.588563 21 C 5.786586 3.390843 5.781631 4.212143 1.339416 22 C 1.711089 5.990286 10.101596 5.032797 5.785773 23 C 7.458876 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617697 11.062506 5.106279 6.648254 25 C 6.974701 4.991031 6.162935 4.057810 2.083522 26 C 4.695919 8.697742 12.363216 6.455190 7.737916 27 C 4.961598 8.045005 10.990566 4.849363 6.798722 28 C 6.066681 9.968528 13.455876 7.379328 8.784138 29 C 6.276376 9.402497 12.201077 6.018545 7.966171 30 C 6.750103 10.289770 13.386495 7.195563 8.890197 31 C 8.173334 11.677443 14.638267 8.422968 10.142711 32 H 2.790246 2.397224 6.054443 3.295107 4.035030 33 H 3.243311 3.870589 7.397826 2.522841 2.072603 34 H 3.182726 2.295024 6.430906 3.338766 2.055168 35 H 4.383059 4.983769 6.920721 2.503436 5.177226 36 H 4.821985 3.978222 5.432548 3.082290 5.112507 37 H 3.909383 4.680370 7.044865 3.826661 5.900493 38 H 5.133777 4.527409 6.309831 0.971590 2.521699 39 H 6.389513 4.478477 4.487106 2.327578 3.897561 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296692 5.180789 2.588292 4.749392 5.414547 42 H 5.646888 2.978787 5.845193 4.862387 2.124133 43 H 2.443595 6.793185 11.058125 6.062240 6.581114 44 H 7.928740 5.984976 6.573569 4.656925 3.121042 45 H 4.426278 8.665313 12.604260 6.936568 7.929323 46 H 4.887391 7.431177 10.068725 3.950002 6.183620 47 H 6.765478 10.820591 14.446830 8.406792 9.665298 48 H 7.096328 9.881671 12.314791 6.193463 8.313598 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018110 2.251947 0.000000 9 N 7.587456 10.892924 12.978352 0.000000 10 C 3.201728 2.956232 4.401334 10.330063 0.000000 11 C 2.478583 4.453258 5.824281 10.005280 1.553703 12 C 3.566768 2.419629 3.593833 10.407285 1.543437 13 C 4.633332 3.283985 4.146961 11.748514 1.526392 14 C 2.979854 5.376045 6.881347 10.007325 2.538723 15 C 1.294515 4.923086 6.452621 8.843353 2.525520 16 C 5.501964 4.074037 4.241499 12.865165 2.558288 17 C 5.432588 3.606503 4.522704 12.103252 2.540017 18 C 1.375469 6.055682 7.805586 6.845280 4.386282 19 C 6.824036 4.961756 4.702986 14.149109 3.846348 20 C 6.767491 4.573745 4.959386 13.448212 3.829148 21 C 6.072405 2.197269 1.320270 12.451618 3.520100 22 C 2.308807 6.449268 7.896599 7.754568 4.738723 23 C 7.343767 5.146056 5.023724 14.388290 4.310675 24 C 2.447194 6.821740 8.732755 5.378978 5.498709 25 C 6.500362 1.320424 1.351861 12.040533 4.057647 26 C 3.733092 7.961544 9.779849 4.820117 6.771605 27 C 2.817655 6.710191 8.804794 4.821593 5.576607 28 C 4.863264 8.853769 10.760758 3.501609 7.872563 29 C 4.198954 7.743220 9.879663 3.502704 6.867413 30 C 5.053796 8.759837 10.810655 2.586403 7.918533 31 C 6.446536 9.909978 11.986044 1.159346 9.237324 32 H 3.318469 4.919015 5.906095 10.903081 2.133281 33 H 3.002771 2.713713 4.197052 9.435404 2.149535 34 H 3.964439 3.294982 3.911354 11.009334 2.193959 35 H 2.723045 5.313470 7.082261 9.197567 2.807676 36 H 4.011503 5.450427 6.766847 10.951513 2.749291 37 H 3.221720 6.383482 7.831530 10.053582 3.485251 38 H 3.782005 2.024131 4.125286 9.690111 1.926923 39 H 5.189275 3.556985 4.898068 11.383618 2.705870 40 H 7.565889 5.763473 5.182584 15.000263 4.704876 41 H 7.498184 5.183089 5.600944 13.838232 4.699006 42 H 6.375147 3.221530 2.147717 13.011141 3.913947 43 H 3.347980 7.278398 8.620441 7.726030 5.746742 44 H 7.231669 2.096506 2.143625 12.286256 4.891619 45 H 4.093631 8.313294 9.966631 5.620303 7.049274 46 H 2.434546 6.011777 8.165449 5.639197 4.812405 47 H 5.827072 9.776220 11.615189 3.481899 8.842570 48 H 4.825739 7.930132 10.131734 3.483992 7.206193 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057473 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847735 4.481989 17 C 3.535403 3.650810 1.392152 3.571227 4.869757 18 C 3.659336 4.389914 5.858012 4.258085 2.213695 19 C 4.437491 4.369107 2.443040 4.858850 5.813935 20 C 4.709461 4.805666 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372744 22 C 3.902273 4.468625 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784304 5.161343 6.495273 24 C 4.917639 5.528295 6.988330 5.287369 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154759 26 C 6.146771 6.635933 8.274188 6.575661 4.716039 27 C 5.187958 5.823474 7.003818 5.292672 4.105376 28 C 7.332085 7.776338 9.373392 7.633557 5.959290 29 C 6.545843 7.093272 8.268676 6.555618 5.487095 30 C 7.507948 7.980755 9.375648 7.629146 6.285987 31 C 8.879506 9.308879 10.672529 8.926954 7.694594 32 H 1.090641 2.805694 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164082 2.621313 34 H 2.715227 1.085615 2.893404 4.194194 3.008209 35 H 2.151778 4.155427 3.522561 1.086930 2.716072 36 H 2.163931 4.222449 2.682631 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712559 3.898035 2.124242 3.552342 4.882936 40 H 5.155585 5.039705 3.415712 5.652000 6.463822 41 H 5.584107 5.719304 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511267 43 H 4.934082 5.325255 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009794 45 H 6.334678 6.778884 8.536795 6.902044 4.844269 46 H 4.531229 5.256108 6.165926 4.509299 3.695566 47 H 8.270658 8.661523 10.351789 8.615392 6.853901 48 H 7.004954 7.550384 8.521503 6.865138 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614466 6.742102 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406302 4.185166 6.825071 4.135130 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592981 1.383376 1.382161 24 C 7.881467 7.711511 1.466544 9.225505 9.080089 25 C 4.523834 4.143238 7.337640 5.119456 4.774759 26 C 9.087280 9.062019 2.503306 10.448241 10.429218 27 C 8.078002 7.488762 2.473293 9.367064 8.854550 28 C 10.277135 10.048693 3.768772 11.628330 11.426185 29 C 9.392916 8.650068 3.749522 10.663382 10.002935 30 C 10.419178 9.869268 4.258906 11.731117 11.237917 31 C 11.761255 11.082823 5.685943 13.057190 12.439416 32 H 2.761576 3.824062 4.306196 3.977799 4.789454 33 H 4.117273 4.454050 3.617683 5.440106 5.704797 34 H 2.947994 4.202084 4.637309 4.235026 5.204267 35 H 4.566877 3.786223 4.039134 5.583885 4.947051 36 H 3.394647 2.931277 5.316827 4.169757 3.784816 37 H 4.568006 4.564956 4.303039 5.521084 5.514576 38 H 3.952274 2.851348 4.887863 4.999287 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390856 1.079584 42 H 3.345660 4.694975 7.053583 4.010641 5.209789 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657550 8.076718 5.859170 5.171166 45 H 9.207916 9.452217 2.733507 10.575134 10.796882 46 H 7.318954 6.535631 2.657482 8.560224 7.886848 47 H 11.204513 11.073746 4.641905 12.566114 12.451272 48 H 9.732060 8.733696 4.614226 10.944515 10.048969 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878603 2.532867 9.734279 0.000000 25 C 2.085930 7.652774 5.207254 8.105132 0.000000 26 C 8.906067 3.021464 11.032093 1.398743 9.206085 27 C 8.104430 3.763969 9.682237 1.398495 7.991968 28 C 9.983160 4.400941 12.126408 2.417226 10.079494 29 C 9.272668 4.943521 10.907295 2.417659 8.979664 30 C 10.153754 5.204282 12.074618 2.792577 9.980286 31 C 11.406235 6.607971 13.338709 4.219633 11.089661 32 H 4.768568 4.223065 4.824136 5.677384 5.909248 33 H 3.240418 3.776884 6.089427 4.642042 3.879259 34 H 2.643290 4.396712 5.189315 5.919759 4.126104 35 H 6.313299 4.840965 5.711883 4.818366 6.491333 36 H 5.974599 5.788529 4.304075 6.340346 6.423942 37 H 6.864766 4.694056 5.912765 5.331803 7.509857 38 H 3.744708 5.587410 5.047727 5.585478 3.223572 39 H 4.672184 7.181953 3.363874 7.314773 4.223444 40 H 4.584986 8.497379 2.156068 9.953550 5.815335 41 H 5.640011 9.352902 2.136455 9.738877 5.285541 42 H 1.077141 6.814438 4.892908 8.220904 3.142381 43 H 7.503663 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501058 5.733562 8.715848 1.076988 45 H 9.008616 2.724174 11.278825 2.156087 9.527875 46 H 7.515310 4.023434 8.777888 2.138731 7.299313 47 H 10.822135 5.060441 13.114498 3.397066 10.976568 48 H 9.635725 5.881502 11.055440 3.397677 9.127302 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114936 8.060056 7.489069 8.365824 33 H 5.695720 4.976540 6.799546 6.207661 7.024814 34 H 6.917457 6.425291 8.151058 7.736751 8.517287 35 H 6.166095 4.570950 7.090856 5.751007 6.917341 36 H 7.647260 6.265152 8.686713 7.492913 8.623348 37 H 6.512479 5.468141 7.586729 6.707457 7.675690 38 H 6.887043 5.273235 7.747555 6.349519 7.517225 39 H 8.693804 6.914028 9.572511 7.983119 9.260662 40 H 11.119435 10.200998 12.348090 11.524682 12.538548 41 H 11.113134 9.380829 12.035432 10.449431 11.737697 42 H 9.182988 8.602551 10.339689 9.826409 10.637094 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819669 8.462224 10.591222 9.341149 10.375217 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341771 3.322684 0.000000 34 H 9.886231 2.565251 1.773227 0.000000 35 H 8.152825 3.051509 4.234173 4.681992 0.000000 36 H 9.892004 2.505140 4.715655 4.516770 1.771068 37 H 8.973422 2.479925 4.891432 4.823014 1.768440 38 H 8.688022 4.021711 2.538032 3.479887 3.448046 39 H 10.405977 4.269857 4.487347 4.652018 3.446336 40 H 13.891133 4.515128 6.118418 4.702039 6.468380 41 H 12.874690 5.757677 6.553065 6.206232 5.492564 42 H 11.935988 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593348 5.157136 5.899021 44 H 11.396567 6.843618 4.766001 5.174035 7.100789 45 H 4.570971 6.836611 5.865834 6.895575 6.650214 46 H 4.586521 5.539874 4.524929 5.958745 3.686508 47 H 2.666466 8.938912 7.668187 8.969832 8.116803 48 H 2.667199 8.010818 6.718826 8.293325 5.949826 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046410 4.599164 2.390650 0.000000 40 H 4.994808 6.192359 5.970176 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209647 6.989638 4.556371 5.338334 4.225047 43 H 6.830801 5.667525 6.562436 8.233633 9.334850 44 H 7.100682 8.264437 3.741264 4.581376 6.583571 45 H 7.981690 6.759197 7.385346 9.195618 11.159099 46 H 5.409133 4.818982 4.404742 5.906543 9.444281 47 H 9.681140 8.514753 8.760345 10.623429 13.249252 48 H 7.714017 7.088285 6.465750 7.962764 11.861778 41 42 43 44 45 41 H 0.000000 42 H 6.128613 0.000000 43 H 10.391719 7.460992 0.000000 44 H 5.482549 4.154861 9.288148 0.000000 45 H 11.553775 9.165572 2.252277 10.218969 0.000000 46 H 8.366605 8.073638 4.772867 7.742111 4.281011 47 H 13.082169 11.133673 4.696168 11.496059 2.449882 48 H 10.389598 10.275681 6.323408 9.379216 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941771234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543530753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2226 2176. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000547 -0.000003472 -0.000002284 2 9 0.000000340 -0.000003676 -0.000000904 3 9 0.000000069 -0.000000316 -0.000000990 4 8 -0.000000223 0.000001682 0.000000484 5 7 -0.000000686 -0.000002005 0.000003067 6 7 0.000000437 0.000000137 -0.000001256 7 7 -0.000001053 -0.000000133 0.000004113 8 7 -0.000001026 -0.000002185 0.000005013 9 7 -0.000000551 0.000005485 0.000000916 10 6 -0.000000220 -0.000000691 0.000000231 11 6 0.000000548 -0.000000617 -0.000002054 12 6 -0.000000187 -0.000002085 0.000001355 13 6 0.000000209 -0.000000275 -0.000000566 14 6 0.000000775 0.000001098 -0.000003167 15 6 0.000000536 -0.000001041 -0.000001720 16 6 0.000000384 -0.000001894 -0.000000761 17 6 0.000000038 0.000001349 0.000000095 18 6 0.000000360 -0.000000530 -0.000001305 19 6 -0.000000073 -0.000002066 -0.000001194 20 6 -0.000000059 0.000001352 -0.000000206 21 6 -0.000000633 -0.000003310 0.000003483 22 6 0.000000481 -0.000002520 -0.000001624 23 6 0.000000570 -0.000000252 -0.000000496 24 6 0.000000095 0.000000650 -0.000000939 25 6 -0.000001500 -0.000000734 0.000005280 26 6 0.000000234 0.000000027 -0.000000990 27 6 -0.000000072 0.000002590 -0.000000161 28 6 -0.000000055 0.000001230 -0.000000515 29 6 -0.000000002 0.000003839 0.000000204 30 6 -0.000000172 0.000003187 0.000000102 31 6 0.000000050 0.000004336 0.000000442 32 1 0.000000737 -0.000001994 -0.000002544 33 1 -0.000000336 -0.000001718 0.000001633 34 1 -0.000000109 -0.000003372 0.000000807 35 1 0.000000583 0.000002337 -0.000002737 36 1 0.000000759 0.000001317 -0.000003477 37 1 0.000001150 0.000000742 -0.000004698 38 1 -0.000000458 0.000001506 0.000001909 39 1 -0.000000160 0.000002611 0.000000313 40 1 0.000000500 -0.000003332 -0.000001317 41 1 -0.000000090 0.000002695 0.000000018 42 1 -0.000000733 -0.000004552 0.000003160 43 1 0.000000498 -0.000003429 -0.000001634 44 1 -0.000001614 0.000000346 0.000006440 45 1 0.000000330 -0.000001491 -0.000001146 46 1 -0.000000042 0.000003124 -0.000000368 47 1 0.000000089 0.000000704 -0.000000434 48 1 -0.000000263 0.000005349 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006440 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000066 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= 2.96D-11 DEPred=-2.22D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.85093640D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000037 0.000004 NO Predicted change in Energy=-1.421217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575621 2.602850 2 9 0 -3.555521 -0.939177 1.736272 3 9 0 -6.925961 -0.954080 -1.501467 4 8 0 -0.782201 0.310114 -1.217518 5 7 0 -2.177646 1.986196 0.806215 6 7 0 1.561669 -1.046295 0.238716 7 7 0 -1.968554 2.726217 -0.303413 8 7 0 -3.789704 3.459432 0.799799 9 7 0 8.652787 0.785445 -1.743768 10 6 0 -1.501963 -0.187032 -0.117410 11 6 0 -0.865048 -1.549585 0.272178 12 6 0 -1.371985 0.812379 1.051555 13 6 0 -2.968244 -0.396571 -0.486171 14 6 0 -0.773334 -2.476935 -0.936282 15 6 0 0.490028 -1.368835 0.889348 16 6 0 -3.929121 -0.765136 0.447862 17 6 0 -3.408109 -0.224628 -1.795766 18 6 0 2.653992 -0.937613 1.067530 19 6 0 -5.261123 -0.958797 0.142363 20 6 0 -4.735915 -0.409059 -2.155702 21 6 0 -3.272546 2.426776 1.439552 22 6 0 2.394061 -1.187744 2.387601 23 6 0 -5.639510 -0.773201 -1.175251 24 6 0 3.949904 -0.572972 0.485806 25 6 0 -2.960279 3.596857 -0.258830 26 6 0 5.119910 -0.548018 1.251928 27 6 0 4.023251 -0.240614 -0.870640 28 6 0 6.329636 -0.198308 0.684498 29 6 0 5.228514 0.109814 -1.449144 30 6 0 6.390533 0.133395 -0.673014 31 6 0 7.638622 0.493325 -1.263959 32 1 0 -1.521605 -1.989188 1.023963 33 1 0 -0.327876 1.109785 1.131701 34 1 0 -1.694860 0.379530 1.993338 35 1 0 -0.095326 -2.053773 -1.672936 36 1 0 -1.753115 -2.610067 -1.391947 37 1 0 -0.396289 -3.451843 -0.632646 38 1 0 -1.016343 1.248794 -1.307207 39 1 0 -2.679268 0.054682 -2.541716 40 1 0 -5.972496 -1.239913 0.903194 41 1 0 -5.070492 -0.274809 -3.173315 42 1 0 -3.641606 1.975411 2.345256 43 1 0 3.068412 -1.165647 3.226098 44 1 0 -3.080684 4.355172 -1.014056 45 1 0 5.090467 -0.809740 2.300128 46 1 0 3.118757 -0.260729 -1.459924 47 1 0 7.229067 -0.182824 1.282634 48 1 0 5.277240 0.366249 -2.497522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429467 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524686 4.239918 6.278901 0.000000 5 N 4.943247 3.364721 6.042939 2.975233 0.000000 6 N 2.557740 5.332897 8.664676 3.074767 4.847735 7 N 5.856315 4.484851 6.289340 2.842635 1.350046 8 N 7.009587 4.503285 5.883112 4.799254 2.183849 9 N 9.330413 12.811237 15.677437 9.461600 11.191179 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123270 6.343115 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153049 6.363438 2.801216 4.992787 15 C 1.744154 4.155521 7.802878 2.979314 4.287146 16 C 5.207236 1.352726 3.580032 3.719241 3.281144 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311112 5.653466 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588566 21 C 5.786605 3.390834 5.781627 4.212137 1.339416 22 C 1.711089 5.990287 10.101596 5.032802 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617688 11.062501 5.106267 6.648223 25 C 6.974719 4.991027 6.162938 4.057805 2.083522 26 C 4.695921 8.697742 12.363215 6.455189 7.737908 27 C 4.961596 8.044984 10.990551 4.849329 6.798650 28 C 6.066682 9.968523 13.455872 7.379322 8.784118 29 C 6.276374 9.402475 12.201060 6.018510 7.966094 30 C 6.750103 10.289755 13.386483 7.195542 8.890145 31 C 8.173335 11.677426 14.638253 8.422944 10.142652 32 H 2.790241 2.397232 6.054445 3.295109 4.035031 33 H 3.243331 3.870587 7.397826 2.522838 2.072604 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383058 4.983771 6.920715 2.503430 5.177218 36 H 4.821975 3.978228 5.432552 3.082297 5.112512 37 H 3.909366 4.680386 7.044876 3.826659 5.900493 38 H 5.133788 4.527407 6.309832 0.971590 2.521694 39 H 6.389516 4.478477 4.487105 2.327576 3.897565 40 H 6.933895 2.574146 2.602535 5.817143 4.981773 41 H 8.296694 5.180788 2.588291 4.749391 5.414550 42 H 5.646908 2.978774 5.845184 4.862383 2.124133 43 H 2.443596 6.793185 11.058125 6.062245 6.581115 44 H 7.928757 5.984973 6.573574 4.656921 3.121043 45 H 4.426281 8.665322 12.604265 6.936579 7.929344 46 H 4.887387 7.431147 10.068704 3.949949 6.183521 47 H 6.765480 10.820591 14.446828 8.406792 9.665291 48 H 7.096325 9.881641 12.314768 6.193415 8.313497 6 7 8 9 10 6 N 0.000000 7 N 5.195020 0.000000 8 N 7.018090 2.251947 0.000000 9 N 7.587455 10.892847 12.978271 0.000000 10 C 3.201719 2.956234 4.401332 10.330039 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566749 2.419630 3.593833 10.407238 1.543436 13 C 4.633327 3.283989 4.146959 11.748493 1.526391 14 C 2.979864 5.376045 6.881345 10.007343 2.538722 15 C 1.294515 4.923083 6.452618 8.843351 2.525519 16 C 5.501961 4.074037 4.241494 12.865145 2.558287 17 C 5.432583 3.606510 4.522705 12.103230 2.540016 18 C 1.375468 6.055664 7.805569 6.845280 4.386277 19 C 6.824034 4.961759 4.702982 14.149091 3.846347 20 C 6.767486 4.573752 4.959387 13.448192 3.829148 21 C 6.072386 2.197268 1.320271 12.451549 3.520097 22 C 2.308807 6.449268 7.896600 7.754569 4.738724 23 C 7.343764 5.146061 5.023722 14.388271 4.310674 24 C 2.447192 6.821705 8.732720 5.378979 5.498697 25 C 6.500341 1.320424 1.351861 12.040448 4.057646 26 C 3.733089 7.961534 9.779842 4.820118 6.771603 27 C 2.817654 6.710109 8.804712 4.821593 5.576577 28 C 4.863262 8.853744 10.760734 3.501611 7.872556 29 C 4.198953 7.743129 9.879571 3.502703 6.867383 30 C 5.053795 8.759775 10.810593 2.586403 7.918514 31 C 6.446535 9.909909 11.985971 1.159346 9.237302 32 H 3.318470 4.919017 5.906097 10.903081 2.133281 33 H 3.002746 2.713711 4.197053 9.435350 2.149533 34 H 3.964424 3.294983 3.911355 11.009293 2.193960 35 H 2.723060 5.313462 7.082250 9.197590 2.807670 36 H 4.011513 5.450436 6.766850 10.951533 2.749295 37 H 3.221728 6.383481 7.831531 10.053605 3.485251 38 H 3.781991 2.024127 4.125279 9.690064 1.926925 39 H 5.189268 3.556995 4.898072 11.383594 2.705870 40 H 7.565888 5.763474 5.182578 15.000246 4.704875 41 H 7.498180 5.183098 5.600946 13.838213 4.699006 42 H 6.375131 3.221530 2.147717 13.011082 3.913944 43 H 3.347980 7.278399 8.620443 7.726033 5.746744 44 H 7.231647 2.096506 2.143625 12.286162 4.891619 45 H 4.093628 8.313314 9.966657 5.620305 7.049283 46 H 2.434546 6.011663 8.165340 5.639197 4.812362 47 H 5.827069 9.776210 11.615182 3.481901 8.842569 48 H 4.825738 7.930012 10.131612 3.483990 7.206153 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847740 4.481990 17 C 3.535401 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389900 5.858007 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858855 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792729 2.523679 3.431078 5.994750 5.372741 22 C 3.902273 4.468624 6.135049 4.768920 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495273 24 C 4.917639 5.528269 6.988320 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146769 6.635927 8.274186 6.575660 4.716038 27 C 5.187957 5.823417 7.003794 5.292699 4.105375 28 C 7.332083 7.776322 9.373385 7.633561 5.959289 29 C 6.545842 7.093213 8.268650 6.555644 5.487093 30 C 7.507946 7.980716 9.375632 7.629162 6.285986 31 C 8.879505 9.308836 10.672510 8.926971 7.694593 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715228 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155422 3.522554 1.086930 2.716077 36 H 2.163931 4.222452 2.682636 1.088727 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712555 3.898038 2.124242 3.552335 4.882933 40 H 5.155589 5.039704 3.415712 5.652007 6.463824 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754556 6.230479 5.511266 43 H 4.934082 5.325256 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009791 45 H 6.334675 6.778900 8.536802 6.902032 4.844268 46 H 4.531228 5.256030 6.165892 4.509339 3.695564 47 H 8.270656 8.661519 10.351787 8.615390 6.853900 48 H 7.004953 7.550309 8.521469 6.865173 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185164 6.825055 4.135123 4.807209 22 C 6.627504 7.217571 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711502 1.466544 9.225499 9.080081 25 C 4.523832 4.143243 7.337622 5.119455 4.774763 26 C 9.087278 9.062016 2.503305 10.448241 10.429216 27 C 8.077981 7.488739 2.473292 9.367046 8.854532 28 C 10.277130 10.048686 3.768772 11.628326 11.426179 29 C 9.392893 8.650043 3.749521 10.663363 10.002914 30 C 10.419164 9.869252 4.258906 11.731104 11.237902 31 C 11.761238 11.082804 5.685943 13.057175 12.439399 32 H 2.761581 3.824061 4.306196 3.977804 4.789454 33 H 4.117272 4.454049 3.617664 5.440106 5.704797 34 H 2.947996 4.202088 4.637295 4.235028 5.204270 35 H 4.566875 3.786210 4.039148 5.583882 4.947040 36 H 3.394653 2.931279 5.316834 4.169763 3.784819 37 H 4.568018 4.564956 4.303041 5.521099 5.514579 38 H 3.952273 2.851352 4.887853 4.999287 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858921 8.633347 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345649 4.694971 7.053571 4.010630 5.209782 43 H 7.539527 8.249240 2.209788 8.884446 9.510190 44 H 5.392087 4.657557 8.076700 5.859171 5.171174 45 H 9.207923 9.452222 2.733507 10.575140 10.796886 46 H 7.318925 6.535600 2.657480 8.560199 7.886823 47 H 11.204512 11.073744 4.641905 12.566113 12.451269 48 H 9.732030 8.733664 4.614225 10.944489 10.048941 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762306 8.797955 0.000000 24 C 7.878572 2.532867 9.734272 0.000000 25 C 2.085930 7.652774 5.207256 8.105096 0.000000 26 C 8.906062 3.021466 11.032091 1.398743 9.206076 27 C 8.104357 3.763967 9.682220 1.398494 7.991882 28 C 9.983140 4.400943 12.126402 2.417226 10.079468 29 C 9.272589 4.943520 10.907276 2.417658 8.979568 30 C 10.153700 5.204283 12.074605 2.792577 9.980220 31 C 11.406174 6.607973 13.338693 4.219634 11.089585 32 H 4.768568 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776885 6.089427 4.642009 3.879259 34 H 2.643291 4.396710 5.189317 5.919735 4.126105 35 H 6.313289 4.840972 5.711876 4.818384 6.491322 36 H 5.974600 5.788527 4.304080 6.340357 6.423948 37 H 6.864766 4.694048 5.912775 5.331812 7.509857 38 H 3.744701 5.587412 5.047728 5.585457 3.223567 39 H 4.672185 7.181954 3.363874 7.314763 4.223451 40 H 4.584977 8.497379 2.156069 9.953543 5.815333 41 H 5.640009 9.352902 2.136454 9.738871 5.285547 42 H 1.077141 6.814442 4.892899 8.220878 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436308 44 H 3.126614 8.501059 5.733566 8.715810 1.076988 45 H 9.008641 2.724178 11.278830 2.156086 9.527900 46 H 7.515211 4.023431 8.777864 2.138730 7.299196 47 H 10.822130 5.060444 13.114496 3.397066 10.976559 48 H 9.635620 5.881500 11.055414 3.397676 9.127173 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695713 4.976469 6.799527 6.207589 7.024766 34 H 6.917451 6.425242 8.151043 7.736700 8.517252 35 H 6.166102 4.570984 7.090867 5.751040 6.917363 36 H 7.647260 6.265179 8.686718 7.492941 8.623366 37 H 6.512470 5.468177 7.586727 6.707494 7.675709 38 H 6.887039 5.273180 7.747541 6.349461 7.517188 39 H 8.693801 6.914004 9.572504 7.983093 9.260644 40 H 11.119434 10.200982 12.348086 11.524663 12.538535 41 H 11.113132 9.380812 12.035427 10.449412 11.737684 42 H 9.182986 8.602487 10.339673 9.826339 10.637048 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819659 8.462133 10.591194 9.341045 10.375146 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341720 3.322684 0.000000 34 H 9.886193 2.565254 1.773228 0.000000 35 H 8.152848 3.051509 4.234166 4.681990 0.000000 36 H 9.892024 2.505136 4.715655 4.516773 1.771068 37 H 8.973444 2.479929 4.891426 4.823017 1.768440 38 H 8.687981 4.021713 2.538027 3.479886 3.448039 39 H 10.405956 4.269854 4.487347 4.652022 3.446319 40 H 13.891119 4.515133 6.118417 4.702040 6.468379 41 H 12.874675 5.757676 6.553065 6.206235 5.492552 42 H 11.935935 4.685965 3.633570 2.541752 6.704945 43 H 6.618128 5.157119 4.593350 5.157134 5.899029 44 H 11.396483 6.843621 4.766000 5.174036 7.100778 45 H 4.570972 6.836607 5.865854 6.895589 6.650211 46 H 4.586522 5.539876 4.524832 5.958679 3.686558 47 H 2.666467 8.938910 7.668181 8.969827 8.116808 48 H 2.667199 8.010820 6.718737 8.293261 5.949867 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929482 4.789101 0.000000 39 H 3.046411 4.599158 2.390657 0.000000 40 H 4.994814 6.192375 5.970175 4.938495 0.000000 41 H 4.430767 6.196509 4.715914 2.495081 4.285202 42 H 6.209646 6.989640 4.556366 5.338333 4.225033 43 H 6.830799 5.667517 6.562439 8.233633 9.334849 44 H 7.100690 8.264437 3.741260 4.581386 6.583570 45 H 7.981679 6.759169 7.385361 9.195622 11.159105 46 H 5.409172 4.819040 4.404660 5.906509 9.444257 47 H 9.681140 8.514742 8.760341 10.623425 13.249251 48 H 7.714055 7.088337 6.465672 7.962729 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391720 7.460997 0.000000 44 H 5.482559 4.154860 9.288150 0.000000 45 H 11.553779 9.165599 2.252287 10.218993 0.000000 46 H 8.366582 8.073551 4.772863 7.741989 4.281010 47 H 13.082166 11.133673 4.696173 11.496049 2.449883 48 H 10.389572 10.275588 6.323406 9.379076 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896742 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953779045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555538461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2411 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2693 1510. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000658 -0.000003332 -0.000001981 2 9 0.000000388 -0.000003651 -0.000001139 3 9 0.000000332 -0.000000281 -0.000000847 4 8 -0.000000189 0.000001253 0.000000691 5 7 -0.000000812 -0.000001787 0.000003067 6 7 0.000000233 0.000000201 -0.000001497 7 7 -0.000000872 -0.000000347 0.000003944 8 7 -0.000001343 -0.000002726 0.000005315 9 7 -0.000000272 0.000005386 0.000000857 10 6 0.000000225 -0.000000143 -0.000000259 11 6 0.000000497 -0.000000739 -0.000001967 12 6 -0.000000334 -0.000001900 0.000001331 13 6 -0.000000016 -0.000000402 -0.000000077 14 6 0.000000790 0.000001015 -0.000003389 15 6 0.000000447 -0.000001083 -0.000001842 16 6 0.000000185 -0.000002062 -0.000000738 17 6 -0.000000074 0.000001334 -0.000000113 18 6 0.000000308 -0.000000575 -0.000001308 19 6 0.000000571 -0.000001999 -0.000000822 20 6 0.000000077 0.000001411 -0.000000269 21 6 -0.000000916 -0.000002984 0.000003828 22 6 0.000000455 -0.000002559 -0.000001573 23 6 -0.000000101 -0.000000342 -0.000000841 24 6 0.000000272 0.000000715 -0.000000762 25 6 -0.000001134 -0.000000583 0.000005356 26 6 0.000000193 0.000000008 -0.000000727 27 6 0.000000083 0.000002621 -0.000000519 28 6 0.000000142 0.000001238 -0.000000333 29 6 -0.000000210 0.000003830 -0.000000011 30 6 -0.000000085 0.000003131 0.000000013 31 6 -0.000000474 0.000004474 0.000000566 32 1 0.000000663 -0.000001946 -0.000002607 33 1 -0.000000399 -0.000001688 0.000001762 34 1 -0.000000068 -0.000003381 0.000000702 35 1 0.000000610 0.000002289 -0.000002722 36 1 0.000000839 0.000001358 -0.000003427 37 1 0.000001118 0.000000755 -0.000004673 38 1 -0.000000564 0.000001464 0.000001960 39 1 -0.000000164 0.000002655 0.000000344 40 1 0.000000387 -0.000003343 -0.000001363 41 1 -0.000000064 0.000002697 -0.000000062 42 1 -0.000000518 -0.000004528 0.000002954 43 1 0.000000525 -0.000003496 -0.000001598 44 1 -0.000001569 0.000000370 0.000006325 45 1 0.000000350 -0.000001445 -0.000001249 46 1 0.000000017 0.000003117 -0.000000348 47 1 0.000000080 0.000000703 -0.000000405 48 1 -0.000000268 0.000005297 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001938 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 0.000000058 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= -1.41D-11 DEPred=-1.42D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.71631406D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004734 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 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D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00984 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000047 0.000004 NO Predicted change in Energy=-2.092286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575580 2.602846 2 9 0 -3.555521 -0.939209 1.736260 3 9 0 -6.925954 -0.954101 -1.501485 4 8 0 -0.782205 0.310147 -1.217507 5 7 0 -2.177676 1.986196 0.806241 6 7 0 1.561676 -1.046283 0.238708 7 7 0 -1.968592 2.726229 -0.303379 8 7 0 -3.789748 3.459416 0.799841 9 7 0 8.652822 0.785358 -1.743777 10 6 0 -1.501967 -0.187014 -0.117407 11 6 0 -0.865042 -1.549567 0.272169 12 6 0 -1.372003 0.812385 1.051570 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773318 -2.476904 -0.936301 15 6 0 0.490032 -1.368813 0.889341 16 6 0 -3.929120 -0.765154 0.447852 17 6 0 -3.408110 -0.224605 -1.795767 18 6 0 2.653998 -0.937595 1.067523 19 6 0 -5.261119 -0.958824 0.142347 20 6 0 -4.735913 -0.409045 -2.155709 21 6 0 -3.272579 2.426760 1.439585 22 6 0 2.394062 -1.187711 2.387597 23 6 0 -5.639506 -0.773213 -1.175265 24 6 0 3.949914 -0.572970 0.485799 25 6 0 -2.960324 3.596860 -0.258787 26 6 0 5.119908 -0.547958 1.251939 27 6 0 4.023280 -0.240691 -0.870665 28 6 0 6.329640 -0.198269 0.684508 29 6 0 5.228548 0.109716 -1.449170 30 6 0 6.390555 0.133354 -0.673023 31 6 0 7.638650 0.493261 -1.263968 32 1 0 -1.521597 -1.989181 1.023948 33 1 0 -0.327898 1.109802 1.131724 34 1 0 -1.694877 0.379521 1.993346 35 1 0 -0.095306 -2.053735 -1.672945 36 1 0 -1.753096 -2.610032 -1.391973 37 1 0 -0.396276 -3.451815 -0.632671 38 1 0 -1.016357 1.248826 -1.307190 39 1 0 -2.679271 0.054724 -2.541712 40 1 0 -5.972491 -1.239960 0.903172 41 1 0 -5.070489 -0.274783 -3.173320 42 1 0 -3.641632 1.975383 2.345284 43 1 0 3.068413 -1.165613 3.226095 44 1 0 -3.080737 4.355181 -1.014005 45 1 0 5.090451 -0.809614 2.300155 46 1 0 3.118796 -0.260849 -1.459963 47 1 0 7.229060 -0.182739 1.282658 48 1 0 5.277289 0.366089 -2.497563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429458 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524673 4.239918 6.278903 0.000000 5 N 4.943225 3.364727 6.042937 2.975237 0.000000 6 N 2.557741 5.332901 8.664678 3.074776 4.847760 7 N 5.856293 4.484854 6.289334 2.842639 1.350046 8 N 7.009564 4.503293 5.883114 4.799260 2.183849 9 N 9.330413 12.811262 15.677458 9.461634 11.191259 10 C 3.789581 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546212 2.881776 6.362777 2.397668 1.444689 13 C 4.969319 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153039 6.363434 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196126 3.606606 3.604718 2.741482 3.629333 18 C 2.534165 6.245425 9.918446 4.311116 5.653486 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349761 4.126653 4.588563 21 C 5.786582 3.390844 5.781631 4.212143 1.339416 22 C 1.711089 5.990287 10.101596 5.032795 5.785772 23 C 7.458875 3.584344 1.339436 4.976829 4.850255 24 C 3.972557 7.617699 11.062508 5.106281 6.648261 25 C 6.974696 4.991032 6.162935 4.057811 2.083522 26 C 4.695919 8.697742 12.363216 6.455188 7.737915 27 C 4.961599 8.045011 10.990569 4.849372 6.798742 28 C 6.066681 9.968529 13.455877 7.379329 8.784141 29 C 6.276377 9.402504 12.201081 6.018555 7.966192 30 C 6.750103 10.289774 13.386497 7.195568 8.890209 31 C 8.173334 11.677448 14.638270 8.422974 10.142725 32 H 2.790246 2.397223 6.054443 3.295107 4.035030 33 H 3.243305 3.870589 7.397826 2.522841 2.072603 34 H 3.182722 2.295024 6.430906 3.338766 2.055168 35 H 4.383061 4.983767 6.920719 2.503437 5.177226 36 H 4.821986 3.978219 5.432547 3.082291 5.112507 37 H 3.909386 4.680368 7.044865 3.826661 5.900493 38 H 5.133773 4.527410 6.309831 0.971590 2.521699 39 H 6.389512 4.478477 4.487106 2.327578 3.897560 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180789 2.588292 4.749392 5.414546 42 H 5.646884 2.978788 5.845193 4.862388 2.124133 43 H 2.443595 6.793185 11.058124 6.062238 6.581112 44 H 7.928735 5.984977 6.573569 4.656926 3.121042 45 H 4.426277 8.665310 12.604259 6.936563 7.929313 46 H 4.887392 7.431186 10.068731 3.950017 6.183649 47 H 6.765477 10.820591 14.446829 8.406791 9.665295 48 H 7.096328 9.881680 12.314797 6.193476 8.313626 6 7 8 9 10 6 N 0.000000 7 N 5.195046 0.000000 8 N 7.018115 2.251947 0.000000 9 N 7.587457 10.892941 12.978371 0.000000 10 C 3.201730 2.956232 4.401334 10.330069 0.000000 11 C 2.478583 4.453258 5.824281 10.005281 1.553703 12 C 3.566773 2.419629 3.593833 10.407296 1.543437 13 C 4.633334 3.283985 4.146961 11.748520 1.526391 14 C 2.979853 5.376045 6.881347 10.007322 2.538723 15 C 1.294515 4.923087 6.452621 8.843353 2.525520 16 C 5.501965 4.074037 4.241499 12.865170 2.558287 17 C 5.432589 3.606502 4.522703 12.103256 2.540017 18 C 1.375469 6.055685 7.805590 6.845280 4.386283 19 C 6.824037 4.961756 4.702987 14.149113 3.846347 20 C 6.767491 4.573744 4.959385 13.448216 3.829148 21 C 6.072410 2.197269 1.320270 12.451634 3.520100 22 C 2.308807 6.449266 7.896598 7.754568 4.738722 23 C 7.343767 5.146056 5.023723 14.388294 4.310675 24 C 2.447194 6.821748 8.732762 5.378978 5.498712 25 C 6.500367 1.320424 1.351861 12.040552 4.057647 26 C 3.733092 7.961542 9.779848 4.820117 6.771604 27 C 2.817655 6.710213 8.804816 4.821593 5.576615 28 C 4.863265 8.853771 10.760761 3.501609 7.872564 29 C 4.198955 7.743243 9.879687 3.502704 6.867422 30 C 5.053797 8.759850 10.810670 2.586403 7.918538 31 C 6.446537 9.909994 11.986061 1.159346 9.237329 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002777 2.713713 4.197051 9.435417 2.149535 34 H 3.964444 3.294982 3.911354 11.009345 2.193959 35 H 2.723044 5.313471 7.082260 9.197565 2.807675 36 H 4.011502 5.450428 6.766846 10.951510 2.749291 37 H 3.221717 6.383482 7.831530 10.053575 3.485251 38 H 3.782008 2.024132 4.125286 9.690121 1.926924 39 H 5.189276 3.556984 4.898067 11.383622 2.705870 40 H 7.565890 5.763474 5.182585 15.000267 4.704876 41 H 7.498185 5.183088 5.600942 13.838235 4.699006 42 H 6.375151 3.221530 2.147717 13.011156 3.913947 43 H 3.347980 7.278396 8.620439 7.726030 5.746741 44 H 7.231674 2.096506 2.143625 12.286277 4.891619 45 H 4.093632 8.313283 9.966619 5.620303 7.049271 46 H 2.434546 6.011809 8.165481 5.639197 4.812417 47 H 5.827073 9.776217 11.615186 3.481899 8.842570 48 H 4.825739 7.930164 10.131767 3.483992 7.206204 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389917 5.858012 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858848 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468624 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161342 6.495273 24 C 4.917640 5.528301 6.988332 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146771 6.635932 8.274188 6.575663 4.716040 27 C 5.187959 5.823490 7.003824 5.292666 4.105377 28 C 7.332085 7.776340 9.373392 7.633559 5.959291 29 C 6.545844 7.093287 8.268683 6.555612 5.487095 30 C 7.507948 7.980765 9.375653 7.629144 6.285988 31 C 8.879506 9.308889 10.672534 8.926951 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008210 35 H 2.151778 4.155428 3.522559 1.086930 2.716072 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651998 6.463822 41 H 5.584107 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511268 43 H 4.934082 5.325254 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778876 8.536792 6.902050 4.844270 46 H 4.531230 5.256130 6.165936 4.509288 3.695566 47 H 8.270658 8.661522 10.351788 8.615395 6.853901 48 H 7.004954 7.550405 8.521512 6.865129 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742102 0.000000 19 C 1.380241 2.780109 7.969033 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406302 4.185165 6.825074 4.135130 4.807211 22 C 6.627503 7.217570 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881469 7.711513 1.466544 9.225507 9.080090 25 C 4.523834 4.143238 7.337643 5.119456 4.774758 26 C 9.087279 9.062018 2.503306 10.448241 10.429217 27 C 8.078008 7.488767 2.473293 9.367069 8.854555 28 C 10.277136 10.048693 3.768772 11.628331 11.426186 29 C 9.392922 8.650074 3.749522 10.663388 10.002940 30 C 10.419182 9.869272 4.258906 11.731120 11.237920 31 C 11.761260 11.082827 5.685943 13.057194 12.439420 32 H 2.761575 3.824063 4.306196 3.977799 4.789455 33 H 4.117273 4.454049 3.617687 5.440106 5.704797 34 H 2.947994 4.202084 4.637312 4.235026 5.204266 35 H 4.566875 3.786222 4.039134 5.583882 4.947050 36 H 3.394644 2.931277 5.316827 4.169754 3.784816 37 H 4.568004 4.564956 4.303037 5.521083 5.514576 38 H 3.952274 2.851348 4.887863 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390856 1.079584 42 H 3.345660 4.694975 7.053587 4.010642 5.209788 43 H 7.539527 8.249239 2.209788 8.884445 9.510190 44 H 5.392088 4.657549 8.076721 5.859170 5.171165 45 H 9.207913 9.452214 2.733507 10.575131 10.796879 46 H 7.318962 6.535640 2.657482 8.560231 7.886855 47 H 11.204512 11.073746 4.641905 12.566113 12.451271 48 H 9.732068 8.733705 4.614226 10.944522 10.048976 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878611 2.532867 9.734280 0.000000 25 C 2.085930 7.652772 5.207253 8.105140 0.000000 26 C 8.906066 3.021463 11.032092 1.398743 9.206083 27 C 8.104450 3.763969 9.682241 1.398495 7.991991 28 C 9.983163 4.400940 12.126408 2.417226 10.079496 29 C 9.272690 4.943522 10.907300 2.417659 8.979690 30 C 10.153767 5.204282 12.074621 2.792577 9.980301 31 C 11.406250 6.607971 13.338712 4.219633 11.089679 32 H 4.768567 4.223065 4.824137 5.677384 5.909248 33 H 3.240418 3.776883 6.089427 4.642049 3.879259 34 H 2.643290 4.396712 5.189314 5.919764 4.126104 35 H 6.313299 4.840966 5.711881 4.818366 6.491333 36 H 5.974599 5.788529 4.304074 6.340345 6.423942 37 H 6.864766 4.694057 5.912764 5.331800 7.509857 38 H 3.744708 5.587407 5.047727 5.585482 3.223573 39 H 4.672183 7.181952 3.363874 7.314774 4.223442 40 H 4.584986 8.497379 2.156068 9.953552 5.815336 41 H 5.640010 9.352901 2.136455 9.738878 5.285539 42 H 1.077141 6.814438 4.892908 8.220911 3.142381 43 H 7.503662 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501057 5.733562 8.715856 1.076988 45 H 9.008606 2.724172 11.278823 2.156087 9.527863 46 H 7.515338 4.023435 8.777895 2.138731 7.299346 47 H 10.822132 5.060441 13.114497 3.397066 10.976565 48 H 9.635754 5.881503 11.055447 3.397677 9.127337 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695719 4.976559 6.799549 6.207680 7.024825 34 H 6.917457 6.425305 8.151060 7.736765 8.517296 35 H 6.166098 4.570944 7.090858 5.751002 6.917340 36 H 7.647262 6.265147 8.686714 7.492908 8.623347 37 H 6.512482 5.468129 7.586729 6.707445 7.675684 38 H 6.887041 5.273249 7.747556 6.349534 7.517233 39 H 8.693803 6.914034 9.572512 7.983125 9.260665 40 H 11.119434 10.201003 12.348091 11.524687 12.538551 41 H 11.113134 9.380833 12.035433 10.449436 11.737699 42 H 9.182987 8.602569 10.339691 9.826429 10.637106 43 H 2.913319 4.307052 4.246295 5.305729 5.284606 44 H 9.819667 8.462248 10.591225 9.341176 10.375233 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341783 3.322684 0.000000 34 H 9.886241 2.565250 1.773227 0.000000 35 H 8.152823 3.051509 4.234175 4.681992 0.000000 36 H 9.892002 2.505139 4.715655 4.516769 1.771068 37 H 8.973415 2.479925 4.891432 4.823014 1.768440 38 H 8.688032 4.021711 2.538032 3.479887 3.448046 39 H 10.405981 4.269858 4.487346 4.652018 3.446336 40 H 13.891137 4.515127 6.118418 4.702039 6.468377 41 H 12.874693 5.757679 6.553065 6.206231 5.492563 42 H 11.936002 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593346 5.157135 5.899023 44 H 11.396585 6.843618 4.766001 5.174035 7.100789 45 H 4.570970 6.836611 5.865824 6.895568 6.650220 46 H 4.586521 5.539873 4.524956 5.958764 3.686496 47 H 2.666466 8.938913 7.668185 8.969831 8.116807 48 H 2.667199 8.010817 6.718851 8.293343 5.949817 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789102 0.000000 39 H 3.046412 4.599165 2.390649 0.000000 40 H 4.994805 6.192357 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209646 6.989638 4.556372 5.338333 4.225047 43 H 6.830801 5.667526 6.562433 8.233631 9.334850 44 H 7.100682 8.264438 3.741265 4.581374 6.583572 45 H 7.981695 6.759205 7.385338 9.195615 11.159097 46 H 5.409124 4.818963 4.404765 5.906552 9.444287 47 H 9.681143 8.514757 8.760342 10.623428 13.249251 48 H 7.714010 7.088269 6.465771 7.962773 11.861785 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391719 7.460991 0.000000 44 H 5.482547 4.154861 9.288146 0.000000 45 H 11.553773 9.165562 2.252274 10.218957 0.000000 46 H 8.366611 8.073663 4.772869 7.742146 4.281011 47 H 13.082168 11.133670 4.696166 11.496055 2.449882 48 H 10.389605 10.275707 6.323409 9.379253 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622119 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2939484793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2541244324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1646 1486. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2614. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1269 575. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000546 -0.000003481 -0.000002292 2 9 0.000000335 -0.000003689 -0.000000858 3 9 0.000000077 -0.000000313 -0.000000981 4 8 -0.000000219 0.000001687 0.000000499 5 7 -0.000000549 -0.000002014 0.000002984 6 7 0.000000433 0.000000172 -0.000001243 7 7 -0.000001132 -0.000000115 0.000004149 8 7 -0.000001010 -0.000002073 0.000004950 9 7 -0.000000535 0.000005494 0.000000911 10 6 -0.000000242 -0.000000672 0.000000241 11 6 0.000000568 -0.000000617 -0.000002030 12 6 -0.000000181 -0.000002069 0.000001356 13 6 0.000000226 -0.000000264 -0.000000609 14 6 0.000000772 0.000001099 -0.000003167 15 6 0.000000522 -0.000001059 -0.000001726 16 6 0.000000365 -0.000001887 -0.000000798 17 6 0.000000026 0.000001343 0.000000101 18 6 0.000000390 -0.000000567 -0.000001299 19 6 -0.000000093 -0.000002066 -0.000001192 20 6 -0.000000057 0.000001348 -0.000000185 21 6 -0.000000691 -0.000003358 0.000003499 22 6 0.000000500 -0.000002487 -0.000001649 23 6 0.000000583 -0.000000250 -0.000000519 24 6 0.000000078 0.000000641 -0.000000917 25 6 -0.000001484 -0.000000787 0.000005273 26 6 0.000000227 0.000000025 -0.000000993 27 6 -0.000000095 0.000002584 -0.000000141 28 6 -0.000000055 0.000001217 -0.000000490 29 6 -0.000000023 0.000003846 0.000000179 30 6 -0.000000144 0.000003184 0.000000124 31 6 0.000000045 0.000004336 0.000000433 32 1 0.000000743 -0.000001993 -0.000002554 33 1 -0.000000341 -0.000001721 0.000001639 34 1 -0.000000100 -0.000003377 0.000000810 35 1 0.000000587 0.000002335 -0.000002745 36 1 0.000000766 0.000001319 -0.000003473 37 1 0.000001150 0.000000739 -0.000004698 38 1 -0.000000462 0.000001499 0.000001910 39 1 -0.000000167 0.000002609 0.000000320 40 1 0.000000493 -0.000003331 -0.000001313 41 1 -0.000000087 0.000002693 0.000000022 42 1 -0.000000751 -0.000004581 0.000003215 43 1 0.000000488 -0.000003427 -0.000001643 44 1 -0.000001610 0.000000338 0.000006453 45 1 0.000000330 -0.000001493 -0.000001154 46 1 -0.000000043 0.000003128 -0.000000371 47 1 0.000000085 0.000000701 -0.000000436 48 1 -0.000000265 0.000005357 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006453 RMS 0.000001941 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 0.000000074 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= 0.00D+00 DEPred=-2.09D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.54034482D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004764 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00001 -0.00001 3.13655 D5 -2.88133 0.00000 0.00000 0.00001 0.00001 -2.88132 D6 -0.80444 0.00000 0.00000 0.00000 0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 0.00000 0.00000 1.31890 D8 3.02608 -0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 0.00000 0.00000 -0.00000 -0.00000 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12927 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 0.00000 0.00000 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 -0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00000 0.00000 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97145 -0.00000 0.00000 -0.00001 -0.00001 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13799 -0.00000 0.00000 -0.00001 -0.00001 -3.13800 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00002 0.00002 1.84895 D64 -1.28495 0.00000 0.00000 0.00002 0.00002 -1.28493 D65 -2.27321 0.00000 0.00000 0.00002 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-0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13776 D87 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05222 0.00000 0.00000 0.00005 0.00005 -3.05218 D90 0.08927 0.00000 0.00000 0.00005 0.00005 0.08932 D91 0.09310 0.00000 0.00000 0.00005 0.00005 0.09316 D92 -3.04859 0.00000 0.00000 0.00005 0.00005 -3.04853 D93 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000048 0.000004 NO Predicted change in Energy=-2.240321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575623 2.602850 2 9 0 -3.555522 -0.939176 1.736272 3 9 0 -6.925961 -0.954078 -1.501468 4 8 0 -0.782201 0.310113 -1.217517 5 7 0 -2.177645 1.986195 0.806215 6 7 0 1.561669 -1.046296 0.238716 7 7 0 -1.968552 2.726216 -0.303412 8 7 0 -3.789702 3.459432 0.799797 9 7 0 8.652786 0.785448 -1.743769 10 6 0 -1.501963 -0.187033 -0.117409 11 6 0 -0.865048 -1.549586 0.272179 12 6 0 -1.371984 0.812377 1.051556 13 6 0 -2.968244 -0.396572 -0.486170 14 6 0 -0.773335 -2.476936 -0.936282 15 6 0 0.490028 -1.368836 0.889348 16 6 0 -3.929121 -0.765136 0.447862 17 6 0 -3.408108 -0.224628 -1.795766 18 6 0 2.653992 -0.937614 1.067530 19 6 0 -5.261124 -0.958796 0.142362 20 6 0 -4.735914 -0.409058 -2.155702 21 6 0 -3.272546 2.426775 1.439551 22 6 0 2.394061 -1.187745 2.387601 23 6 0 -5.639510 -0.773200 -1.175251 24 6 0 3.949903 -0.572972 0.485806 25 6 0 -2.960276 3.596857 -0.258831 26 6 0 5.119910 -0.548017 1.251927 27 6 0 4.023250 -0.240615 -0.870640 28 6 0 6.329635 -0.198306 0.684498 29 6 0 5.228513 0.109814 -1.449144 30 6 0 6.390532 0.133396 -0.673014 31 6 0 7.638621 0.493327 -1.263959 32 1 0 -1.521605 -1.989189 1.023964 33 1 0 -0.327875 1.109783 1.131701 34 1 0 -1.694860 0.379529 1.993339 35 1 0 -0.095329 -2.053773 -1.672936 36 1 0 -1.753116 -2.610070 -1.391945 37 1 0 -0.396289 -3.451844 -0.632646 38 1 0 -1.016341 1.248793 -1.307206 39 1 0 -2.679267 0.054681 -2.541716 40 1 0 -5.972496 -1.239912 0.903193 41 1 0 -5.070491 -0.274807 -3.173315 42 1 0 -3.641607 1.975411 2.345254 43 1 0 3.068412 -1.165648 3.226098 44 1 0 -3.080680 4.355172 -1.014056 45 1 0 5.090467 -0.809738 2.300128 46 1 0 3.118756 -0.260731 -1.459925 47 1 0 7.229066 -0.182820 1.282633 48 1 0 5.277239 0.366249 -2.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429469 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524686 4.239918 6.278900 0.000000 5 N 4.943247 3.364721 6.042938 2.975232 0.000000 6 N 2.557740 5.332897 8.664676 3.074766 4.847734 7 N 5.856314 4.484851 6.289340 2.842635 1.350046 8 N 7.009588 4.503285 5.883112 4.799253 2.183849 9 N 9.330413 12.811237 15.677436 9.461599 11.191177 10 C 3.789591 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123271 6.343115 2.384226 3.809180 12 C 3.546232 2.881773 6.362778 2.397667 1.444690 13 C 4.969327 2.361899 4.123732 2.411028 2.823629 14 C 3.953790 4.153049 6.363438 2.801216 4.992787 15 C 1.744154 4.155522 7.802878 2.979314 4.287146 16 C 5.207237 1.352726 3.580033 3.719241 3.281144 17 C 6.196131 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311111 5.653465 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786606 3.390833 5.781626 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032801 5.785773 23 C 7.458879 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617689 11.062500 5.106266 6.648221 25 C 6.974719 4.991027 6.162938 4.057804 2.083522 26 C 4.695921 8.697742 12.363214 6.455188 7.737906 27 C 4.961596 8.044984 10.990550 4.849328 6.798648 28 C 6.066682 9.968524 13.455871 7.379320 8.784115 29 C 6.276374 9.402475 12.201058 6.018509 7.966092 30 C 6.750103 10.289755 13.386482 7.195540 8.890142 31 C 8.173335 11.677427 14.638252 8.422942 10.142650 32 H 2.790240 2.397234 6.054446 3.295109 4.035032 33 H 3.243330 3.870587 7.397826 2.522837 2.072604 34 H 3.182742 2.295023 6.430910 3.338766 2.055169 35 H 4.383059 4.983770 6.920712 2.503429 5.177217 36 H 4.821975 3.978227 5.432552 3.082299 5.112512 37 H 3.909365 4.680387 7.044878 3.826659 5.900493 38 H 5.133787 4.527407 6.309832 0.971590 2.521693 39 H 6.389516 4.478478 4.487105 2.327576 3.897565 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588290 4.749391 5.414550 42 H 5.646910 2.978773 5.845182 4.862382 2.124134 43 H 2.443596 6.793186 11.058125 6.062244 6.581114 44 H 7.928757 5.984973 6.573575 4.656920 3.121043 45 H 4.426281 8.665322 12.604265 6.936578 7.929342 46 H 4.887387 7.431148 10.068703 3.949948 6.183521 47 H 6.765480 10.820591 14.446828 8.406790 9.665289 48 H 7.096325 9.881641 12.314766 6.193414 8.313495 6 7 8 9 10 6 N 0.000000 7 N 5.195018 0.000000 8 N 7.018089 2.251947 0.000000 9 N 7.587455 10.892843 12.978267 0.000000 10 C 3.201719 2.956234 4.401331 10.330038 0.000000 11 C 2.478584 4.453258 5.824280 10.005278 1.553703 12 C 3.566749 2.419630 3.593833 10.407237 1.543436 13 C 4.633326 3.283990 4.146959 11.748491 1.526391 14 C 2.979864 5.376045 6.881345 10.007344 2.538722 15 C 1.294515 4.923083 6.452618 8.843351 2.525519 16 C 5.501961 4.074038 4.241493 12.865144 2.558287 17 C 5.432582 3.606511 4.522704 12.103228 2.540016 18 C 1.375468 6.055662 7.805568 6.845280 4.386276 19 C 6.824034 4.961760 4.702982 14.149090 3.846347 20 C 6.767486 4.573753 4.959386 13.448190 3.829147 21 C 6.072385 2.197268 1.320271 12.451547 3.520097 22 C 2.308807 6.449266 7.896600 7.754569 4.738724 23 C 7.343763 5.146061 5.023721 14.388270 4.310674 24 C 2.447192 6.821702 8.732718 5.378979 5.498697 25 C 6.500339 1.320424 1.351860 12.040443 4.057646 26 C 3.733089 7.961531 9.779839 4.820118 6.771602 27 C 2.817654 6.710106 8.804710 4.821593 5.576577 28 C 4.863262 8.853740 10.760731 3.501611 7.872555 29 C 4.198953 7.743126 9.879569 3.502703 6.867383 30 C 5.053795 8.759772 10.810590 2.586403 7.918513 31 C 6.446535 9.909905 11.985968 1.159346 9.237302 32 H 3.318469 4.919018 5.906097 10.903081 2.133281 33 H 3.002745 2.713711 4.197053 9.435348 2.149533 34 H 3.964424 3.294983 3.911356 11.009292 2.193960 35 H 2.723062 5.313460 7.082248 9.197592 2.807669 36 H 4.011514 5.450437 6.766850 10.951535 2.749296 37 H 3.221727 6.383481 7.831531 10.053605 3.485251 38 H 3.781990 2.024126 4.125278 9.690061 1.926925 39 H 5.189267 3.556996 4.898071 11.383592 2.705870 40 H 7.565888 5.763475 5.182578 15.000245 4.704875 41 H 7.498180 5.183099 5.600945 13.838210 4.699006 42 H 6.375131 3.221530 2.147717 13.011080 3.913943 43 H 3.347980 7.278397 8.620442 7.726033 5.746744 44 H 7.231646 2.096506 2.143625 12.286156 4.891619 45 H 4.093628 8.313311 9.966654 5.620306 7.049282 46 H 2.434546 6.011662 8.165338 5.639197 4.812362 47 H 5.827069 9.776206 11.615179 3.481901 8.842568 48 H 4.825738 7.930009 10.131610 3.483990 7.206153 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872471 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847740 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389899 5.858007 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858855 5.813937 20 C 4.709460 4.805667 2.431492 4.633049 6.124048 21 C 4.792729 2.523679 3.431077 5.994750 5.372741 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067988 2.784303 5.161345 6.495274 24 C 4.917639 5.528268 6.988319 5.287380 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154755 26 C 6.146769 6.635926 8.274186 6.575661 4.716038 27 C 5.187957 5.823417 7.003793 5.292699 4.105374 28 C 7.332083 7.776320 9.373384 7.633562 5.959289 29 C 6.545842 7.093212 8.268649 6.555644 5.487093 30 C 7.507946 7.980715 9.375631 7.629163 6.285986 31 C 8.879505 9.308835 10.672509 8.926972 7.694593 32 H 1.090641 2.805695 2.628631 2.154152 2.109413 33 H 2.845976 1.088594 3.443568 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155421 3.522552 1.086930 2.716078 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687440 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752025 3.734431 39 H 3.712555 3.898038 2.124242 3.552335 4.882932 40 H 5.155589 5.039704 3.415712 5.652007 6.463825 41 H 5.584106 5.719306 3.413944 5.321583 6.972911 42 H 4.942927 2.859631 3.754555 6.230478 5.511266 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442723 4.782297 7.211629 7.009790 45 H 6.334675 6.778898 8.536801 6.902033 4.844268 46 H 4.531228 5.256029 6.165891 4.509339 3.695564 47 H 8.270656 8.661517 10.351786 8.615391 6.853900 48 H 7.004953 7.550308 8.521468 6.865174 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185163 6.825055 4.135122 4.807208 22 C 6.627504 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711501 1.466544 9.225499 9.080080 25 C 4.523832 4.143243 7.337620 5.119455 4.774763 26 C 9.087278 9.062015 2.503305 10.448241 10.429214 27 C 8.077981 7.488738 2.473292 9.367046 8.854530 28 C 10.277129 10.048684 3.768772 11.628326 11.426178 29 C 9.392893 8.650042 3.749521 10.663362 10.002912 30 C 10.419163 9.869250 4.258906 11.731104 11.237901 31 C 11.761238 11.082802 5.685943 13.057175 12.439398 32 H 2.761582 3.824062 4.306196 3.977805 4.789454 33 H 4.117272 4.454049 3.617663 5.440106 5.704797 34 H 2.947996 4.202088 4.637295 4.235029 5.204270 35 H 4.566874 3.786208 4.039150 5.583881 4.947038 36 H 3.394653 2.931280 5.316834 4.169763 3.784820 37 H 4.568020 4.564957 4.303041 5.521100 5.514580 38 H 3.952273 2.851352 4.887852 4.999288 4.159764 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345648 4.694970 7.053571 4.010628 5.209780 43 H 7.539528 8.249240 2.209788 8.884446 9.510190 44 H 5.392087 4.657558 8.076698 5.859171 5.171174 45 H 9.207923 9.452221 2.733507 10.575141 10.796885 46 H 7.318924 6.535599 2.657480 8.560199 7.886821 47 H 11.204511 11.073742 4.641905 12.566113 12.451268 48 H 9.732029 8.733662 4.614225 10.944488 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878571 2.532867 9.734271 0.000000 25 C 2.085930 7.652773 5.207256 8.105093 0.000000 26 C 8.906060 3.021467 11.032090 1.398743 9.206073 27 C 8.104356 3.763967 9.682219 1.398494 7.991879 28 C 9.983138 4.400943 12.126401 2.417226 10.079463 29 C 9.272587 4.943520 10.907275 2.417658 8.979564 30 C 10.153698 5.204283 12.074604 2.792577 9.980216 31 C 11.406172 6.607973 13.338692 4.219634 11.089580 32 H 4.768569 4.223063 4.824139 5.677384 5.909251 33 H 3.240420 3.776884 6.089426 4.642008 3.879258 34 H 2.643291 4.396710 5.189317 5.919735 4.126105 35 H 6.313288 4.840974 5.711874 4.818386 6.491320 36 H 5.974600 5.788528 4.304080 6.340358 6.423949 37 H 6.864766 4.694047 5.912776 5.331812 7.509856 38 H 3.744700 5.587411 5.047728 5.585455 3.223565 39 H 4.672184 7.181953 3.363874 7.314761 4.223451 40 H 4.584976 8.497380 2.156069 9.953544 5.815333 41 H 5.640008 9.352902 2.136454 9.738869 5.285547 42 H 1.077141 6.814443 4.892896 8.220878 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436306 44 H 3.126614 8.501057 5.733567 8.715807 1.076988 45 H 9.008640 2.724178 11.278829 2.156086 9.527896 46 H 7.515211 4.023431 8.777863 2.138730 7.299194 47 H 10.822128 5.060445 13.114495 3.397066 10.976555 48 H 9.635618 5.881500 11.055412 3.397676 9.127169 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060054 7.489070 8.365824 33 H 5.695711 4.976468 6.799525 6.207588 7.024765 34 H 6.917450 6.425242 8.151042 7.736700 8.517252 35 H 6.166104 4.570986 7.090869 5.751042 6.917365 36 H 7.647262 6.265180 8.686719 7.492942 8.623367 37 H 6.512470 5.468176 7.586727 6.707493 7.675708 38 H 6.887036 5.273178 7.747538 6.349458 7.517185 39 H 8.693799 6.914002 9.572502 7.983091 9.260642 40 H 11.119434 10.200981 12.348086 11.524663 12.538535 41 H 11.113131 9.380810 12.035425 10.449410 11.737682 42 H 9.182986 8.602487 10.339673 9.826339 10.637047 43 H 2.913325 4.307048 4.246300 5.305726 5.284607 44 H 9.819654 8.462130 10.591189 9.341041 10.375141 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341718 3.322684 0.000000 34 H 9.886193 2.565255 1.773228 0.000000 35 H 8.152850 3.051509 4.234166 4.681990 0.000000 36 H 9.892026 2.505136 4.715656 4.516773 1.771068 37 H 8.973444 2.479930 4.891425 4.823018 1.768440 38 H 8.687978 4.021713 2.538026 3.479886 3.448039 39 H 10.405954 4.269855 4.487346 4.652022 3.446316 40 H 13.891119 4.515134 6.118417 4.702040 6.468378 41 H 12.874673 5.757677 6.553065 6.206235 5.492549 42 H 11.935934 4.685965 3.633571 2.541753 6.704944 43 H 6.618128 5.157119 4.593349 5.157134 5.899031 44 H 11.396478 6.843621 4.766000 5.174036 7.100776 45 H 4.570972 6.836607 5.865851 6.895588 6.650213 46 H 4.586522 5.539876 4.524832 5.958680 3.686559 47 H 2.666467 8.938910 7.668179 8.969826 8.116810 48 H 2.667199 8.010820 6.718736 8.293261 5.949868 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929484 4.789101 0.000000 39 H 3.046412 4.599158 2.390657 0.000000 40 H 4.994813 6.192377 5.970175 4.938495 0.000000 41 H 4.430768 6.196509 4.715915 2.495081 4.285202 42 H 6.209645 6.989640 4.556365 5.338331 4.225031 43 H 6.830799 5.667517 6.562437 8.233632 9.334850 44 H 7.100691 8.264437 3.741259 4.581386 6.583571 45 H 7.981680 6.759169 7.385358 9.195620 11.159105 46 H 5.409173 4.819039 4.404658 5.906507 9.444257 47 H 9.681141 8.514742 8.760338 10.623423 13.249251 48 H 7.714056 7.088336 6.465670 7.962727 11.861752 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391719 7.460998 0.000000 44 H 5.482559 4.154860 9.288148 0.000000 45 H 11.553778 9.165599 2.252287 10.218989 0.000000 46 H 8.366581 8.073551 4.772863 7.741987 4.281010 47 H 13.082165 11.133672 4.696173 11.496043 2.449883 48 H 10.389570 10.275588 6.323406 9.379072 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896741 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954654808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2556414208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000694 -0.000003307 -0.000001913 2 9 0.000000397 -0.000003643 -0.000001197 3 9 0.000000376 -0.000000276 -0.000000828 4 8 -0.000000173 0.000001193 0.000000709 5 7 -0.000000888 -0.000001739 0.000003084 6 7 0.000000259 0.000000213 -0.000001561 7 7 -0.000000823 -0.000000400 0.000003930 8 7 -0.000001404 -0.000002844 0.000005388 9 7 -0.000000222 0.000005378 0.000000842 10 6 0.000000289 -0.000000054 -0.000000348 11 6 0.000000460 -0.000000765 -0.000001978 12 6 -0.000000372 -0.000001853 0.000001324 13 6 -0.000000056 -0.000000429 0.000000026 14 6 0.000000788 0.000000992 -0.000003425 15 6 0.000000432 -0.000001093 -0.000001832 16 6 0.000000143 -0.000002096 -0.000000714 17 6 -0.000000087 0.000001332 -0.000000155 18 6 0.000000263 -0.000000576 -0.000001270 19 6 0.000000687 -0.000001984 -0.000000767 20 6 0.000000085 0.000001417 -0.000000282 21 6 -0.000000917 -0.000002939 0.000003878 22 6 0.000000444 -0.000002575 -0.000001578 23 6 -0.000000207 -0.000000356 -0.000000881 24 6 0.000000295 0.000000727 -0.000000749 25 6 -0.000001077 -0.000000537 0.000005353 26 6 0.000000206 0.000000006 -0.000000684 27 6 0.000000130 0.000002638 -0.000000600 28 6 0.000000179 0.000001253 -0.000000365 29 6 -0.000000196 0.000003829 -0.000000002 30 6 -0.000000064 0.000003128 -0.000000024 31 6 -0.000000629 0.000004468 0.000000626 32 1 0.000000645 -0.000001941 -0.000002608 33 1 -0.000000397 -0.000001686 0.000001782 34 1 -0.000000066 -0.000003389 0.000000691 35 1 0.000000619 0.000002288 -0.000002721 36 1 0.000000848 0.000001366 -0.000003417 37 1 0.000001114 0.000000756 -0.000004665 38 1 -0.000000582 0.000001458 0.000001966 39 1 -0.000000157 0.000002662 0.000000343 40 1 0.000000375 -0.000003342 -0.000001374 41 1 -0.000000060 0.000002697 -0.000000077 42 1 -0.000000478 -0.000004510 0.000002897 43 1 0.000000520 -0.000003508 -0.000001604 44 1 -0.000001565 0.000000378 0.000006302 45 1 0.000000350 -0.000001441 -0.000001257 46 1 0.000000025 0.000003115 -0.000000340 47 1 0.000000072 0.000000700 -0.000000398 48 1 -0.000000275 0.000005286 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001940 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 0.000000079 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= -3.05D-11 DEPred=-2.24D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.04856255D-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= 1.88954769D-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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.175460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575573 2.602845 2 9 0 -3.555521 -0.939216 1.736258 3 9 0 -6.925953 -0.954104 -1.501488 4 8 0 -0.782206 0.310154 -1.217505 5 7 0 -2.177681 1.986196 0.806246 6 7 0 1.561678 -1.046282 0.238706 7 7 0 -1.968599 2.726232 -0.303373 8 7 0 -3.789756 3.459413 0.799850 9 7 0 8.652829 0.785342 -1.743779 10 6 0 -1.501968 -0.187011 -0.117407 11 6 0 -0.865041 -1.549563 0.272166 12 6 0 -1.372006 0.812386 1.051572 13 6 0 -2.968246 -0.396562 -0.486174 14 6 0 -0.773316 -2.476898 -0.936305 15 6 0 0.490033 -1.368809 0.889339 16 6 0 -3.929120 -0.765157 0.447850 17 6 0 -3.408111 -0.224600 -1.795767 18 6 0 2.653999 -0.937592 1.067522 19 6 0 -5.261119 -0.958829 0.142344 20 6 0 -4.735913 -0.409042 -2.155710 21 6 0 -3.272585 2.426757 1.439591 22 6 0 2.394063 -1.187705 2.387595 23 6 0 -5.639506 -0.773214 -1.175267 24 6 0 3.949916 -0.572970 0.485798 25 6 0 -2.960332 3.596861 -0.258778 26 6 0 5.119908 -0.547944 1.251941 27 6 0 4.023286 -0.240708 -0.870670 28 6 0 6.329640 -0.198259 0.684511 29 6 0 5.228556 0.109695 -1.449176 30 6 0 6.390559 0.133346 -0.673024 31 6 0 7.638655 0.493249 -1.263969 32 1 0 -1.521595 -1.989181 1.023945 33 1 0 -0.327902 1.109804 1.131729 34 1 0 -1.694880 0.379519 1.993347 35 1 0 -0.095303 -2.053727 -1.672948 36 1 0 -1.753093 -2.610026 -1.391978 37 1 0 -0.396273 -3.451809 -0.632677 38 1 0 -1.016360 1.248832 -1.307187 39 1 0 -2.679272 0.054732 -2.541711 40 1 0 -5.972490 -1.239969 0.903168 41 1 0 -5.070489 -0.274778 -3.173321 42 1 0 -3.641637 1.975378 2.345290 43 1 0 3.068412 -1.165607 3.226094 44 1 0 -3.080746 4.355183 -1.013995 45 1 0 5.090447 -0.809586 2.300161 46 1 0 3.118805 -0.260876 -1.459972 47 1 0 7.229058 -0.182719 1.282663 48 1 0 5.277300 0.366054 -2.497571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524670 4.239918 6.278903 0.000000 5 N 4.943220 3.364728 6.042937 2.975237 0.000000 6 N 2.557741 5.332902 8.664679 3.074778 4.847765 7 N 5.856289 4.484854 6.289333 2.842639 1.350045 8 N 7.009559 4.503295 5.883114 4.799261 2.183849 9 N 9.330413 12.811266 15.677462 9.461641 11.191274 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546208 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953803 4.153038 6.363433 2.801216 4.992788 15 C 1.744155 4.155518 7.802877 2.979312 4.287151 16 C 5.207227 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741482 3.629332 18 C 2.534165 6.245426 9.918446 4.311117 5.653489 19 C 6.516559 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786577 3.390846 5.781632 4.212144 1.339416 22 C 1.711089 5.990286 10.101596 5.032794 5.785771 23 C 7.458874 3.584345 1.339436 4.976829 4.850255 24 C 3.972557 7.617701 11.062509 5.106284 6.648268 25 C 6.974692 4.991033 6.162935 4.057812 2.083522 26 C 4.695918 8.697742 12.363216 6.455188 7.737914 27 C 4.961599 8.045017 10.990574 4.849381 6.798761 28 C 6.066680 9.968530 13.455878 7.379330 8.784144 29 C 6.276377 9.402510 12.201086 6.018564 7.966212 30 C 6.750103 10.289778 13.386500 7.195574 8.890221 31 C 8.173334 11.677452 14.638274 8.422980 10.142739 32 H 2.790247 2.397221 6.054443 3.295107 4.035029 33 H 3.243301 3.870589 7.397826 2.522842 2.072603 34 H 3.182717 2.295024 6.430906 3.338766 2.055168 35 H 4.383062 4.983766 6.920719 2.503437 5.177227 36 H 4.821988 3.978217 5.432545 3.082290 5.112507 37 H 3.909390 4.680366 7.044863 3.826661 5.900493 38 H 5.133769 4.527410 6.309831 0.971590 2.521700 39 H 6.389511 4.478477 4.487106 2.327578 3.897559 40 H 6.933890 2.574147 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588293 4.749393 5.414545 42 H 5.646879 2.978790 5.845194 4.862389 2.124133 43 H 2.443595 6.793184 11.058124 6.062236 6.581111 44 H 7.928730 5.984977 6.573568 4.656926 3.121042 45 H 4.426277 8.665307 12.604257 6.936559 7.929304 46 H 4.887393 7.431194 10.068736 3.950032 6.183675 47 H 6.765477 10.820590 14.446829 8.406790 9.665294 48 H 7.096329 9.881688 12.314803 6.193489 8.313652 6 7 8 9 10 6 N 0.000000 7 N 5.195052 0.000000 8 N 7.018120 2.251947 0.000000 9 N 7.587457 10.892958 12.978390 0.000000 10 C 3.201732 2.956232 4.401334 10.330075 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566777 2.419629 3.593833 10.407307 1.543437 13 C 4.633335 3.283984 4.146961 11.748525 1.526392 14 C 2.979851 5.376046 6.881347 10.007319 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501966 4.074037 4.241500 12.865174 2.558288 17 C 5.432591 3.606501 4.522703 12.103262 2.540017 18 C 1.375469 6.055689 7.805593 6.845280 4.386285 19 C 6.824037 4.961756 4.702987 14.149117 3.846347 20 C 6.767492 4.573743 4.959385 13.448221 3.829148 21 C 6.072415 2.197269 1.320270 12.451650 3.520101 22 C 2.308807 6.449265 7.896597 7.754567 4.738721 23 C 7.343768 5.146055 5.023724 14.388298 4.310675 24 C 2.447194 6.821755 8.732770 5.378978 5.498715 25 C 6.500373 1.320424 1.351861 12.040572 4.057647 26 C 3.733093 7.961542 9.779847 4.820116 6.771604 27 C 2.817655 6.710234 8.804837 4.821593 5.576623 28 C 4.863265 8.853775 10.760764 3.501609 7.872565 29 C 4.198955 7.743266 9.879710 3.502704 6.867430 30 C 5.053797 8.759864 10.810684 2.586403 7.918543 31 C 6.446537 9.910010 11.986078 1.159346 9.237334 32 H 3.318468 4.919014 5.906094 10.903081 2.133281 33 H 3.002783 2.713713 4.197051 9.435430 2.149535 34 H 3.964447 3.294982 3.911354 11.009354 2.193959 35 H 2.723041 5.313472 7.082262 9.197562 2.807676 36 H 4.011501 5.450427 6.766846 10.951507 2.749291 37 H 3.221714 6.383482 7.831530 10.053568 3.485251 38 H 3.782011 2.024133 4.125288 9.690131 1.926923 39 H 5.189278 3.556983 4.898067 11.383628 2.705870 40 H 7.565891 5.763474 5.182586 15.000271 4.704876 41 H 7.498186 5.183087 5.600942 13.838240 4.699006 42 H 6.375155 3.221530 2.147717 13.011170 3.913947 43 H 3.347980 7.278395 8.620438 7.726030 5.746741 44 H 7.231679 2.096506 2.143625 12.286298 4.891619 45 H 4.093633 8.313274 9.966609 5.620303 7.049267 46 H 2.434546 6.011839 8.165510 5.639197 4.812429 47 H 5.827073 9.776216 11.615184 3.481898 8.842569 48 H 4.825739 7.930195 10.131799 3.483992 7.206215 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167765 3.064629 1.389799 3.847732 4.481988 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389920 5.858013 4.258083 2.213695 19 C 4.437490 4.369107 2.443040 4.858847 5.813934 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372746 22 C 3.902273 4.468623 6.135047 4.768922 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495273 24 C 4.917640 5.528306 6.988334 5.287366 3.573093 25 C 5.581920 3.463106 3.999900 6.490966 6.154760 26 C 6.146772 6.635932 8.274188 6.575665 4.716040 27 C 5.187959 5.823504 7.003831 5.292660 4.105377 28 C 7.332086 7.776342 9.373394 7.633559 5.959291 29 C 6.545844 7.093302 8.268689 6.555606 5.487096 30 C 7.507949 7.980774 9.375657 7.629141 6.285988 31 C 8.879507 9.308899 10.672538 8.926948 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164084 2.621315 34 H 2.715226 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155429 3.522560 1.086930 2.716072 36 H 2.163931 4.222448 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727812 38 H 3.216872 2.425018 2.681649 3.752024 3.734433 39 H 3.712560 3.898034 2.124242 3.552344 4.882936 40 H 5.155584 5.039705 3.415712 5.651996 6.463822 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754563 6.230481 5.511268 43 H 4.934082 5.325253 7.128366 5.814114 3.485650 44 H 6.436582 4.442721 4.782294 7.211630 7.009795 45 H 6.334679 6.778869 8.536790 6.902055 4.844270 46 H 4.531230 5.256152 6.165945 4.509278 3.695567 47 H 8.270659 8.661521 10.351788 8.615397 6.853902 48 H 7.004954 7.550424 8.521521 6.865121 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742103 0.000000 19 C 1.380240 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185165 6.825078 4.135131 4.807211 22 C 6.627503 7.217569 1.368473 7.980936 8.490259 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711515 1.466544 9.225509 9.080092 25 C 4.523834 4.143237 7.337647 5.119456 4.774757 26 C 9.087279 9.062018 2.503306 10.448241 10.429218 27 C 8.078013 7.488773 2.473294 9.367074 8.854560 28 C 10.277137 10.048695 3.768773 11.628332 11.426187 29 C 9.392928 8.650080 3.749522 10.663393 10.002945 30 C 10.419186 9.869276 4.258906 11.731123 11.237923 31 C 11.761264 11.082831 5.685943 13.057198 12.439424 32 H 2.761574 3.824063 4.306196 3.977798 4.789455 33 H 4.117273 4.454049 3.617691 5.440106 5.704797 34 H 2.947994 4.202083 4.637315 4.235026 5.204266 35 H 4.566875 3.786223 4.039133 5.583882 4.947050 36 H 3.394643 2.931277 5.316826 4.169753 3.784816 37 H 4.568002 4.564956 4.303037 5.521081 5.514575 38 H 3.952275 2.851348 4.887865 4.999288 4.159761 39 H 3.342426 1.079659 6.515754 3.859714 2.143328 40 H 2.146653 3.858920 8.633351 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345662 4.694975 7.053589 4.010643 5.209789 43 H 7.539526 8.249238 2.209788 8.884445 9.510189 44 H 5.392088 4.657548 8.076725 5.859170 5.171164 45 H 9.207910 9.452212 2.733507 10.575129 10.796878 46 H 7.318970 6.535648 2.657482 8.560238 7.886862 47 H 11.204511 11.073746 4.641905 12.566112 12.451272 48 H 9.732076 8.733714 4.614226 10.944530 10.048984 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878618 2.532867 9.734282 0.000000 25 C 2.085930 7.652771 5.207253 8.105148 0.000000 26 C 8.906065 3.021462 11.032092 1.398743 9.206083 27 C 8.104469 3.763970 9.682246 1.398495 7.992013 28 C 9.983165 4.400940 12.126409 2.417226 10.079500 29 C 9.272710 4.943522 10.907306 2.417659 8.979714 30 C 10.153779 5.204282 12.074624 2.792577 9.980316 31 C 11.406264 6.607971 13.338716 4.219633 11.089696 32 H 4.768567 4.223065 4.824137 5.677384 5.909248 33 H 3.240417 3.776882 6.089427 4.642056 3.879259 34 H 2.643290 4.396712 5.189314 5.919769 4.126103 35 H 6.313301 4.840966 5.711881 4.818363 6.491334 36 H 5.974598 5.788530 4.304073 6.340344 6.423941 37 H 6.864766 4.694059 5.912763 5.331797 7.509858 38 H 3.744710 5.587406 5.047727 5.585486 3.223574 39 H 4.672183 7.181952 3.363874 7.314777 4.223441 40 H 4.584988 8.497379 2.156068 9.953553 5.815336 41 H 5.640010 9.352901 2.136455 9.738880 5.285538 42 H 1.077141 6.814437 4.892909 8.220917 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733561 8.715864 1.076988 45 H 9.008596 2.724171 11.278821 2.156087 9.527854 46 H 7.515365 4.023436 8.777901 2.138731 7.299378 47 H 10.822130 5.060440 13.114497 3.397066 10.976563 48 H 9.635781 5.881503 11.055454 3.397677 9.127370 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365823 33 H 5.695719 4.976577 6.799552 6.207698 7.024836 34 H 6.917457 6.425317 8.151062 7.736778 8.517304 35 H 6.166099 4.570937 7.090858 5.750995 6.917336 36 H 7.647263 6.265141 8.686715 7.492902 8.623344 37 H 6.512485 5.468118 7.586730 6.707435 7.675679 38 H 6.887040 5.273264 7.747558 6.349549 7.517241 39 H 8.693803 6.914040 9.572513 7.983132 9.260670 40 H 11.119434 10.201008 12.348092 11.524692 12.538554 41 H 11.113134 9.380837 12.035434 10.449441 11.737703 42 H 9.182986 8.602586 10.339693 9.826447 10.637117 43 H 2.913318 4.307052 4.246294 5.305729 5.284606 44 H 9.819667 8.462271 10.591229 9.341202 10.375249 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341795 3.322684 0.000000 34 H 9.886250 2.565250 1.773227 0.000000 35 H 8.152819 3.051509 4.234176 4.681992 0.000000 36 H 9.891999 2.505140 4.715655 4.516768 1.771068 37 H 8.973410 2.479925 4.891433 4.823013 1.768440 38 H 8.688041 4.021711 2.538033 3.479888 3.448046 39 H 10.405986 4.269859 4.487346 4.652017 3.446338 40 H 13.891141 4.515126 6.118418 4.702039 6.468377 41 H 12.874697 5.757679 6.553064 6.206231 5.492564 42 H 11.936015 4.685963 3.633564 2.541749 6.704954 43 H 6.618126 5.157122 4.593345 5.157135 5.899022 44 H 11.396605 6.843618 4.766001 5.174035 7.100790 45 H 4.570970 6.836613 5.865816 6.895562 6.650224 46 H 4.586520 5.539873 4.524982 5.958782 3.686484 47 H 2.666466 8.938913 7.668183 8.969830 8.116808 48 H 2.667199 8.010816 6.718874 8.293360 5.949807 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046413 4.599166 2.390648 0.000000 40 H 4.994803 6.192354 5.970177 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285203 42 H 6.209646 6.989638 4.556373 5.338334 4.225049 43 H 6.830802 5.667528 6.562432 8.233631 9.334850 44 H 7.100681 8.264438 3.741266 4.581373 6.583572 45 H 7.981699 6.759214 7.385332 9.195613 11.159094 46 H 5.409115 4.818946 4.404787 5.906561 9.444294 47 H 9.681145 8.514761 8.760341 10.623428 13.249251 48 H 7.714001 7.088254 6.465792 7.962782 11.861791 41 42 43 44 45 41 H 0.000000 42 H 6.128612 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482545 4.154861 9.288145 0.000000 45 H 11.553772 9.165552 2.252272 10.218947 0.000000 46 H 8.366618 8.073687 4.772870 7.742179 4.281011 47 H 13.082168 11.133668 4.696165 11.496054 2.449882 48 H 10.389612 10.275732 6.323410 9.379290 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2936949394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538708945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000526 -0.000003505 -0.000002342 2 9 0.000000327 -0.000003700 -0.000000797 3 9 0.000000042 -0.000000316 -0.000000996 4 8 -0.000000229 0.000001742 0.000000487 5 7 -0.000000439 -0.000002052 0.000002918 6 7 0.000000424 0.000000176 -0.000001187 7 7 -0.000001212 -0.000000079 0.000004209 8 7 -0.000000976 -0.000001926 0.000004874 9 7 -0.000000568 0.000005507 0.000000919 10 6 -0.000000309 -0.000000737 0.000000320 11 6 0.000000590 -0.000000594 -0.000002020 12 6 -0.000000153 -0.000002089 0.000001364 13 6 0.000000261 -0.000000245 -0.000000699 14 6 0.000000774 0.000001114 -0.000003140 15 6 0.000000521 -0.000001058 -0.000001739 16 6 0.000000395 -0.000001854 -0.000000839 17 6 0.000000037 0.000001342 0.000000141 18 6 0.000000431 -0.000000579 -0.000001308 19 6 -0.000000190 -0.000002077 -0.000001237 20 6 -0.000000065 0.000001340 -0.000000167 21 6 -0.000000677 -0.000003431 0.000003463 22 6 0.000000514 -0.000002463 -0.000001669 23 6 0.000000675 -0.000000239 -0.000000492 24 6 0.000000055 0.000000627 -0.000000920 25 6 -0.000001508 -0.000000843 0.000005253 26 6 0.000000212 0.000000025 -0.000001036 27 6 -0.000000142 0.000002571 -0.000000073 28 6 -0.000000091 0.000001198 -0.000000456 29 6 -0.000000044 0.000003851 0.000000170 30 6 -0.000000142 0.000003188 0.000000158 31 6 0.000000166 0.000004337 0.000000386 32 1 0.000000761 -0.000001997 -0.000002552 33 1 -0.000000345 -0.000001726 0.000001625 34 1 -0.000000100 -0.000003373 0.000000818 35 1 0.000000582 0.000002336 -0.000002747 36 1 0.000000760 0.000001314 -0.000003478 37 1 0.000001154 0.000000737 -0.000004703 38 1 -0.000000446 0.000001502 0.000001902 39 1 -0.000000173 0.000002601 0.000000323 40 1 0.000000502 -0.000003330 -0.000001303 41 1 -0.000000091 0.000002690 0.000000035 42 1 -0.000000795 -0.000004602 0.000003280 43 1 0.000000488 -0.000003417 -0.000001642 44 1 -0.000001616 0.000000331 0.000006477 45 1 0.000000330 -0.000001500 -0.000001149 46 1 -0.000000047 0.000003132 -0.000000375 47 1 0.000000091 0.000000699 -0.000000443 48 1 -0.000000261 0.000005371 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006477 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000097 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= 4.50D-11 DEPred=-3.18D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.13950846D-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: 0.46836 0.53164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003053 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 -0.00000 0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 -0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 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0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 -0.00000 0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00983 0.00000 0.00000 0.00000 0.00000 0.00984 D103 0.00299 -0.00000 0.00000 -0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 -0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 -0.00000 0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D111 3.13275 0.00000 -0.00000 0.00000 -0.00000 3.13275 D112 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.978142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575600 2.602848 2 9 0 -3.555522 -0.939195 1.736265 3 9 0 -6.925957 -0.954090 -1.501478 4 8 0 -0.782203 0.310132 -1.217511 5 7 0 -2.177662 1.986195 0.806230 6 7 0 1.561673 -1.046290 0.238712 7 7 0 -1.968573 2.726223 -0.303393 8 7 0 -3.789727 3.459423 0.799822 9 7 0 8.652805 0.785399 -1.743774 10 6 0 -1.501965 -0.187022 -0.117408 11 6 0 -0.865045 -1.549576 0.272173 12 6 0 -1.371995 0.812381 1.051564 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773326 -2.476918 -0.936293 15 6 0 0.490030 -1.368823 0.889344 16 6 0 -3.929121 -0.765146 0.447856 17 6 0 -3.408109 -0.224615 -1.795767 18 6 0 2.653996 -0.937604 1.067526 19 6 0 -5.261121 -0.958811 0.142354 20 6 0 -4.735913 -0.409050 -2.155706 21 6 0 -3.272564 2.426767 1.439570 22 6 0 2.394062 -1.187726 2.387598 23 6 0 -5.639508 -0.773206 -1.175259 24 6 0 3.949909 -0.572971 0.485802 25 6 0 -2.960302 3.596859 -0.258806 26 6 0 5.119909 -0.547983 1.251934 27 6 0 4.023267 -0.240659 -0.870654 28 6 0 6.329638 -0.198283 0.684504 29 6 0 5.228533 0.109758 -1.449159 30 6 0 6.390544 0.133373 -0.673019 31 6 0 7.638637 0.493290 -1.263964 32 1 0 -1.521600 -1.989185 1.023955 33 1 0 -0.327888 1.109793 1.131714 34 1 0 -1.694870 0.379524 1.993343 35 1 0 -0.095317 -2.053752 -1.672942 36 1 0 -1.753106 -2.610050 -1.391960 37 1 0 -0.396281 -3.451828 -0.632660 38 1 0 -1.016350 1.248811 -1.307196 39 1 0 -2.679269 0.054705 -2.541714 40 1 0 -5.972493 -1.239939 0.903181 41 1 0 -5.070490 -0.274793 -3.173318 42 1 0 -3.641621 1.975395 2.345271 43 1 0 3.068412 -1.165629 3.226096 44 1 0 -3.080710 4.355177 -1.014027 45 1 0 5.090457 -0.809666 2.300143 46 1 0 3.118779 -0.260799 -1.459947 47 1 0 7.229062 -0.182772 1.282647 48 1 0 5.277267 0.366157 -2.497546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524678 4.239918 6.278902 0.000000 5 N 4.943235 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074772 4.847749 7 N 5.856302 4.484853 6.289337 2.842637 1.350046 8 N 7.009574 4.503290 5.883112 4.799257 2.183849 9 N 9.330413 12.811251 15.677448 9.461618 11.191222 10 C 3.789585 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546221 2.881775 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953796 4.153044 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196128 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311113 5.653476 19 C 6.516564 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786592 3.390839 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032797 5.785772 23 C 7.458877 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062504 5.106274 6.648243 25 C 6.974706 4.991030 6.162936 4.057808 2.083522 26 C 4.695920 8.697742 12.363215 6.455187 7.737910 27 C 4.961598 8.045000 10.990561 4.849353 6.798701 28 C 6.066681 9.968527 13.455874 7.379324 8.784128 29 C 6.276376 9.402491 12.201071 6.018535 7.966148 30 C 6.750103 10.289766 13.386490 7.195556 8.890179 31 C 8.173335 11.677439 14.638262 8.422960 10.142691 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243316 3.870588 7.397826 2.522839 2.072603 34 H 3.182730 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920715 2.503433 5.177222 36 H 4.821981 3.978222 5.432549 3.082295 5.112510 37 H 3.909377 4.680377 7.044871 3.826660 5.900493 38 H 5.133779 4.527408 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897562 40 H 6.933894 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646896 2.978781 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062240 6.581113 44 H 7.928744 5.984975 6.573572 4.656923 3.121043 45 H 4.426279 8.665315 12.604261 6.936568 7.929324 46 H 4.887390 7.431170 10.068719 3.949987 6.183593 47 H 6.765479 10.820591 14.446828 8.406790 9.665291 48 H 7.096327 9.881663 12.314783 6.193449 8.313569 6 7 8 9 10 6 N 0.000000 7 N 5.195034 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892896 12.978324 0.000000 10 C 3.201725 2.956233 4.401333 10.330055 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566762 2.419630 3.593833 10.407269 1.543436 13 C 4.633330 3.283987 4.146960 11.748507 1.526391 14 C 2.979858 5.376045 6.881346 10.007332 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501963 4.074037 4.241496 12.865158 2.558287 17 C 5.432586 3.606506 4.522703 12.103243 2.540017 18 C 1.375469 6.055675 7.805580 6.845280 4.386280 19 C 6.824036 4.961758 4.702984 14.149103 3.846347 20 C 6.767489 4.573748 4.959385 13.448204 3.829148 21 C 6.072399 2.197268 1.320271 12.451595 3.520099 22 C 2.308807 6.449265 7.896599 7.754569 4.738723 23 C 7.343766 5.146058 5.023722 14.388283 4.310675 24 C 2.447193 6.821727 8.732742 5.378979 5.498705 25 C 6.500355 1.320424 1.351861 12.040503 4.057647 26 C 3.733091 7.961536 9.779842 4.820117 6.771603 27 C 2.817654 6.710166 8.804770 4.821593 5.576598 28 C 4.863263 8.853756 10.760746 3.501610 7.872560 29 C 4.198954 7.743191 9.879635 3.502703 6.867405 30 C 5.053796 8.759814 10.810633 2.586403 7.918527 31 C 6.446536 9.909953 11.986019 1.159346 9.237317 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002763 2.713712 4.197052 9.435386 2.149534 34 H 3.964435 3.294982 3.911355 11.009321 2.193959 35 H 2.723053 5.313465 7.082254 9.197578 2.807672 36 H 4.011508 5.450432 6.766848 10.951522 2.749294 37 H 3.221721 6.383481 7.831530 10.053588 3.485251 38 H 3.782000 2.024129 4.125282 9.690094 1.926924 39 H 5.189272 3.556990 4.898069 11.383608 2.705870 40 H 7.565889 5.763474 5.182581 15.000257 4.704876 41 H 7.498182 5.183093 5.600943 13.838224 4.699006 42 H 6.375143 3.221530 2.147717 13.011122 3.913945 43 H 3.347980 7.278395 8.620440 7.726032 5.746742 44 H 7.231661 2.096506 2.143625 12.286222 4.891619 45 H 4.093630 8.313293 9.966633 5.620304 7.049275 46 H 2.434546 6.011745 8.165419 5.639197 4.812393 47 H 5.827071 9.776210 11.615180 3.481900 8.842568 48 H 4.825738 7.930096 10.131698 3.483991 7.206182 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372743 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528286 6.988326 5.287374 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635928 8.274186 6.575663 4.716039 27 C 5.187958 5.823458 7.003811 5.292681 4.105376 28 C 7.332084 7.776330 9.373388 7.633561 5.959290 29 C 6.545843 7.093254 8.268668 6.555626 5.487094 30 C 7.507948 7.980742 9.375643 7.629153 6.285987 31 C 8.879506 9.308865 10.672523 8.926961 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008209 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222450 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652002 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942927 2.859630 3.754559 6.230479 5.511267 43 H 4.934082 5.325254 7.128367 5.814113 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334677 6.778884 8.536796 6.902043 4.844269 46 H 4.531229 5.256087 6.165916 4.509310 3.695565 47 H 8.270657 8.661518 10.351787 8.615394 6.853901 48 H 7.004953 7.550363 8.521493 6.865149 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406298 4.185164 6.825066 4.135126 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881464 7.711507 1.466544 9.225504 9.080085 25 C 4.523833 4.143240 7.337632 5.119456 4.774760 26 C 9.087279 9.062016 2.503306 10.448241 10.429216 27 C 8.077996 7.488754 2.473293 9.367059 8.854544 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392909 8.650059 3.749522 10.663377 10.002927 30 C 10.419174 9.869262 4.258906 11.731113 11.237911 31 C 11.761250 11.082815 5.685943 13.057185 12.439410 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617676 5.440106 5.704797 34 H 2.947995 4.202086 4.637304 4.235027 5.204268 35 H 4.566874 3.786214 4.039142 5.583881 4.947043 36 H 3.394648 2.931279 5.316831 4.169758 3.784818 37 H 4.568012 4.564957 4.303039 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694972 7.053580 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884446 9.510190 44 H 5.392088 4.657553 8.076710 5.859171 5.171169 45 H 9.207917 9.452217 2.733507 10.575135 10.796881 46 H 7.318946 6.535622 2.657481 8.560217 7.886840 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732051 8.733686 4.614226 10.944508 10.048959 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878593 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207254 8.105118 0.000000 26 C 8.906062 3.021465 11.032091 1.398743 9.206077 27 C 8.104409 3.763968 9.682231 1.398495 7.991942 28 C 9.983151 4.400942 12.126405 2.417226 10.079480 29 C 9.272645 4.943521 10.907289 2.417659 8.979634 30 C 10.153736 5.204282 12.074613 2.792577 9.980262 31 C 11.406215 6.607972 13.338703 4.219633 11.089634 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642030 3.879259 34 H 2.643291 4.396711 5.189315 5.919751 4.126104 35 H 6.313293 4.840970 5.711876 4.818376 6.491326 36 H 5.974599 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694053 5.912770 5.331805 7.509857 38 H 3.744704 5.587408 5.047728 5.585469 3.223569 39 H 4.672183 7.181952 3.363874 7.314768 4.223446 40 H 4.584981 8.497380 2.156068 9.953548 5.815335 41 H 5.640008 9.352901 2.136454 9.738874 5.285543 42 H 1.077141 6.814440 4.892902 8.220896 3.142381 43 H 7.503664 1.076251 9.764927 2.938961 8.436304 44 H 3.126614 8.501056 5.733564 8.715833 1.076988 45 H 9.008619 2.724175 11.278825 2.156086 9.527875 46 H 7.515283 4.023433 8.777881 2.138731 7.299280 47 H 10.822129 5.060442 13.114496 3.397066 10.976558 48 H 9.635695 5.881501 11.055432 3.397676 9.127263 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695714 4.976519 6.799537 6.207639 7.024798 34 H 6.917453 6.425277 8.151051 7.736737 8.517276 35 H 6.166102 4.570963 7.090864 5.751020 6.917352 36 H 7.647263 6.265162 8.686717 7.492924 8.623357 37 H 6.512477 5.468149 7.586729 6.707466 7.675695 38 H 6.887037 5.273218 7.747547 6.349500 7.517211 39 H 8.693801 6.914020 9.572507 7.983109 9.260655 40 H 11.119434 10.200994 12.348088 11.524677 12.538544 41 H 11.113132 9.380823 12.035429 10.449424 11.737691 42 H 9.182986 8.602533 10.339682 9.826390 10.637080 43 H 2.913321 4.307050 4.246297 5.305728 5.284607 44 H 9.819659 8.462196 10.591207 9.341116 10.375191 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341754 3.322684 0.000000 34 H 9.886219 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234170 4.681991 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973428 2.479928 4.891429 4.823016 1.768440 38 H 8.688007 4.021712 2.538029 3.479886 3.448042 39 H 10.405969 4.269857 4.487346 4.652020 3.446326 40 H 13.891129 4.515131 6.118418 4.702040 6.468377 41 H 12.874684 5.757678 6.553065 6.206233 5.492555 42 H 11.935972 4.685964 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593347 5.157134 5.899027 44 H 11.396536 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836609 5.865835 6.895576 6.650219 46 H 4.586521 5.539874 4.524902 5.958728 3.686524 47 H 2.666466 8.938912 7.668181 8.969828 8.116810 48 H 2.667199 8.010818 6.718801 8.293308 5.949840 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994808 6.192367 5.970176 4.938494 0.000000 41 H 4.430767 6.196508 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225039 43 H 6.830800 5.667522 6.562434 8.233632 9.334850 44 H 7.100687 8.264437 3.741262 4.581380 6.583572 45 H 7.981689 6.759190 7.385345 9.195617 11.159100 46 H 5.409146 4.818995 4.404719 5.906532 9.444274 47 H 9.681143 8.514751 8.760339 10.623425 13.249251 48 H 7.714031 7.088297 6.465727 7.962752 11.861770 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391719 7.460994 0.000000 44 H 5.482553 4.154861 9.288146 0.000000 45 H 11.553775 9.165577 2.252280 10.218968 0.000000 46 H 8.366598 8.073615 4.772867 7.742077 4.281010 47 H 13.082166 11.133670 4.696169 11.496047 2.449882 48 H 10.389589 10.275655 6.323408 9.379174 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946503214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2548262681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 485 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000626 -0.000003391 -0.000002092 2 9 0.000000351 -0.000003659 -0.000001078 3 9 0.000000234 -0.000000294 -0.000000904 4 8 -0.000000188 0.000001437 0.000000604 5 7 -0.000000840 -0.000001840 0.000003125 6 7 0.000000344 0.000000195 -0.000001425 7 7 -0.000000908 -0.000000264 0.000003987 8 7 -0.000001212 -0.000002561 0.000005303 9 7 -0.000000406 0.000005417 0.000000892 10 6 0.000000046 -0.000000342 -0.000000076 11 6 0.000000498 -0.000000706 -0.000002015 12 6 -0.000000264 -0.000001976 0.000001353 13 6 0.000000056 -0.000000357 -0.000000257 14 6 0.000000787 0.000001046 -0.000003303 15 6 0.000000493 -0.000001071 -0.000001769 16 6 0.000000251 -0.000002002 -0.000000706 17 6 -0.000000023 0.000001346 -0.000000044 18 6 0.000000306 -0.000000577 -0.000001308 19 6 0.000000342 -0.000002025 -0.000000955 20 6 0.000000026 0.000001390 -0.000000256 21 6 -0.000000807 -0.000003140 0.000003666 22 6 0.000000448 -0.000002536 -0.000001574 23 6 0.000000141 -0.000000315 -0.000000699 24 6 0.000000217 0.000000696 -0.000000846 25 6 -0.000001265 -0.000000634 0.000005251 26 6 0.000000194 0.000000014 -0.000000811 27 6 0.000000026 0.000002609 -0.000000388 28 6 0.000000052 0.000001229 -0.000000373 29 6 -0.000000152 0.000003820 0.000000076 30 6 -0.000000150 0.000003152 0.000000021 31 6 -0.000000188 0.000004440 0.000000485 32 1 0.000000692 -0.000001966 -0.000002576 33 1 -0.000000362 -0.000001703 0.000001709 34 1 -0.000000080 -0.000003380 0.000000737 35 1 0.000000600 0.000002311 -0.000002727 36 1 0.000000808 0.000001343 -0.000003442 37 1 0.000001131 0.000000750 -0.000004680 38 1 -0.000000524 0.000001469 0.000001942 39 1 -0.000000157 0.000002641 0.000000331 40 1 0.000000432 -0.000003339 -0.000001349 41 1 -0.000000077 0.000002697 -0.000000032 42 1 -0.000000591 -0.000004518 0.000002998 43 1 0.000000509 -0.000003466 -0.000001620 44 1 -0.000001590 0.000000379 0.000006357 45 1 0.000000341 -0.000001452 -0.000001211 46 1 -0.000000004 0.000003111 -0.000000351 47 1 0.000000099 0.000000712 -0.000000407 48 1 -0.000000262 0.000005310 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001936 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 0.000000026 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= -3.18D-11 DEPred=-2.98D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.26264273D-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= 1.88954767D-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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 -0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80444 D7 1.31890 -0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 -0.00000 0.00000 0.00000 0.00000 3.02608 D9 0.01506 -0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06096 D12 3.12926 -0.00000 0.00000 0.00000 0.00000 3.12926 D13 1.96713 -0.00000 0.00000 0.00000 0.00000 1.96713 D14 -2.24148 0.00000 0.00000 0.00000 0.00000 -2.24148 D15 -0.17317 -0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 -0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00000 -0.00000 0.10528 D50 1.18707 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00000 -0.00000 2.20838 D54 1.12747 -0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 0.00000 0.00000 0.00000 0.00000 1.05010 D60 -3.11159 -0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02242 -0.00000 0.00000 0.00000 0.00000 -1.02242 D63 1.84894 -0.00000 0.00000 -0.00001 -0.00001 1.84893 D64 -1.28494 -0.00000 0.00000 -0.00001 -0.00001 -1.28495 D65 -2.27320 -0.00000 0.00000 -0.00001 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3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05220 -0.00000 0.00000 -0.00003 -0.00003 -3.05223 D90 0.08929 -0.00000 0.00000 -0.00003 -0.00003 0.08926 D91 0.09313 -0.00000 0.00000 -0.00003 -0.00003 0.09309 D92 -3.04857 -0.00000 0.00000 -0.00004 -0.00004 -3.04860 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-7.693401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575577 2.602845 2 9 0 -3.555523 -0.939214 1.736258 3 9 0 -6.925953 -0.954100 -1.501489 4 8 0 -0.782206 0.310152 -1.217504 5 7 0 -2.177679 1.986195 0.806246 6 7 0 1.561677 -1.046283 0.238707 7 7 0 -1.968594 2.726231 -0.303372 8 7 0 -3.789752 3.459414 0.799847 9 7 0 8.652825 0.785350 -1.743780 10 6 0 -1.501968 -0.187013 -0.117406 11 6 0 -0.865041 -1.549566 0.272167 12 6 0 -1.372005 0.812384 1.051573 13 6 0 -2.968245 -0.396563 -0.486173 14 6 0 -0.773318 -2.476901 -0.936304 15 6 0 0.490033 -1.368812 0.889339 16 6 0 -3.929121 -0.765156 0.447850 17 6 0 -3.408110 -0.224601 -1.795767 18 6 0 2.653999 -0.937594 1.067522 19 6 0 -5.261120 -0.958826 0.142344 20 6 0 -4.735912 -0.409041 -2.155710 21 6 0 -3.272584 2.426756 1.439589 22 6 0 2.394062 -1.187707 2.387596 23 6 0 -5.639506 -0.773212 -1.175268 24 6 0 3.949915 -0.572970 0.485798 25 6 0 -2.960327 3.596861 -0.258779 26 6 0 5.119907 -0.547943 1.251941 27 6 0 4.023284 -0.240707 -0.870670 28 6 0 6.329639 -0.198256 0.684510 29 6 0 5.228554 0.109697 -1.449176 30 6 0 6.390557 0.133349 -0.673024 31 6 0 7.638653 0.493254 -1.263970 32 1 0 -1.521595 -1.989183 1.023947 33 1 0 -0.327900 1.109801 1.131729 34 1 0 -1.694880 0.379518 1.993348 35 1 0 -0.095308 -2.053729 -1.672949 36 1 0 -1.753096 -2.610031 -1.391974 37 1 0 -0.396272 -3.451811 -0.632676 38 1 0 -1.016357 1.248830 -1.307185 39 1 0 -2.679270 0.054731 -2.541710 40 1 0 -5.972491 -1.239965 0.903167 41 1 0 -5.070488 -0.274776 -3.173321 42 1 0 -3.641638 1.975377 2.345287 43 1 0 3.068412 -1.165609 3.226094 44 1 0 -3.080738 4.355184 -1.013996 45 1 0 5.090447 -0.809585 2.300161 46 1 0 3.118803 -0.260877 -1.459971 47 1 0 7.229056 -0.182714 1.282663 48 1 0 5.277297 0.366056 -2.497571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429459 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524670 4.239919 6.278902 0.000000 5 N 4.943221 3.364728 6.042937 2.975236 0.000000 6 N 2.557741 5.332904 8.664679 3.074777 4.847763 7 N 5.856289 4.484855 6.289335 2.842638 1.350046 8 N 7.009560 4.503294 5.883112 4.799259 2.183849 9 N 9.330413 12.811266 15.677459 9.461637 11.191268 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343114 2.384225 3.809181 12 C 3.546208 2.881777 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823628 14 C 3.953802 4.153039 6.363433 2.801217 4.992788 15 C 1.744155 4.155520 7.802878 2.979311 4.287150 16 C 5.207229 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245428 9.918446 4.311115 5.653487 19 C 6.516561 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786579 3.390844 5.781629 4.212142 1.339416 22 C 1.711089 5.990288 10.101596 5.032792 5.785770 23 C 7.458875 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617702 11.062508 5.106281 6.648264 25 C 6.974692 4.991033 6.162935 4.057810 2.083522 26 C 4.695918 8.697743 12.363215 6.455185 7.737910 27 C 4.961599 8.045017 10.990572 4.849379 6.798756 28 C 6.066680 9.968531 13.455877 7.379327 8.784139 29 C 6.276377 9.402510 12.201083 6.018561 7.966207 30 C 6.750103 10.289778 13.386498 7.195571 8.890216 31 C 8.173335 11.677452 14.638272 8.422977 10.142733 32 H 2.790246 2.397224 6.054445 3.295108 4.035030 33 H 3.243301 3.870590 7.397826 2.522841 2.072603 34 H 3.182719 2.295025 6.430906 3.338766 2.055168 35 H 4.383063 4.983766 6.920715 2.503436 5.177225 36 H 4.821987 3.978217 5.432546 3.082294 5.112508 37 H 3.909388 4.680370 7.044866 3.826661 5.900493 38 H 5.133769 4.527410 6.309832 0.971590 2.521699 39 H 6.389510 4.478477 4.487106 2.327578 3.897558 40 H 6.933892 2.574146 2.602534 5.817145 4.981777 41 H 8.296691 5.180788 2.588292 4.749392 5.414545 42 H 5.646882 2.978787 5.845190 4.862387 2.124133 43 H 2.443595 6.793186 11.058125 6.062235 6.581109 44 H 7.928730 5.984978 6.573569 4.656925 3.121042 45 H 4.426277 8.665309 12.604257 6.936556 7.929300 46 H 4.887393 7.431194 10.068734 3.950029 6.183671 47 H 6.765477 10.820591 14.446828 8.406787 9.665289 48 H 7.096329 9.881687 12.314800 6.193486 8.313646 6 7 8 9 10 6 N 0.000000 7 N 5.195048 0.000000 8 N 7.018118 2.251947 0.000000 9 N 7.587457 10.892948 12.978381 0.000000 10 C 3.201731 2.956233 4.401333 10.330072 0.000000 11 C 2.478584 4.453258 5.824281 10.005281 1.553703 12 C 3.566776 2.419629 3.593833 10.407303 1.543436 13 C 4.633335 3.283985 4.146960 11.748522 1.526391 14 C 2.979852 5.376046 6.881346 10.007321 2.538722 15 C 1.294515 4.923086 6.452622 8.843353 2.525520 16 C 5.501967 4.074038 4.241499 12.865173 2.558288 17 C 5.432589 3.606502 4.522701 12.103258 2.540017 18 C 1.375469 6.055685 7.805591 6.845281 4.386284 19 C 6.824038 4.961757 4.702986 14.149115 3.846348 20 C 6.767492 4.573744 4.959383 13.448217 3.829148 21 C 6.072413 2.197268 1.320270 12.451643 3.520100 22 C 2.308807 6.449262 7.896596 7.754568 4.738721 23 C 7.343768 5.146056 5.023722 14.388295 4.310675 24 C 2.447194 6.821749 8.732765 5.378979 5.498713 25 C 6.500369 1.320424 1.351861 12.040561 4.057647 26 C 3.733093 7.961536 9.779842 4.820117 6.771603 27 C 2.817655 6.710227 8.804831 4.821593 5.576621 28 C 4.863265 8.853767 10.760758 3.501609 7.872563 29 C 4.198954 7.743258 9.879703 3.502704 6.867428 30 C 5.053797 8.759856 10.810677 2.586403 7.918541 31 C 6.446537 9.910001 11.986070 1.159346 9.237333 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002781 2.713712 4.197051 9.435425 2.149534 34 H 3.964447 3.294982 3.911354 11.009351 2.193959 35 H 2.723045 5.313469 7.082258 9.197566 2.807674 36 H 4.011502 5.450430 6.766846 10.951510 2.749292 37 H 3.221714 6.383482 7.831530 10.053569 3.485251 38 H 3.782009 2.024131 4.125285 9.690125 1.926924 39 H 5.189276 3.556984 4.898065 11.383623 2.705870 40 H 7.565892 5.763475 5.182585 15.000270 4.704876 41 H 7.498185 5.183088 5.600940 13.838236 4.699006 42 H 6.375155 3.221530 2.147717 13.011166 3.913946 43 H 3.347980 7.278391 8.620436 7.726031 5.746740 44 H 7.231676 2.096506 2.143625 12.286285 4.891619 45 H 4.093633 8.313268 9.966605 5.620303 7.049266 46 H 2.434545 6.011833 8.165505 5.639197 4.812428 47 H 5.827073 9.776208 11.615177 3.481899 8.842567 48 H 4.825738 7.930187 10.131791 3.483992 7.206213 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889662 3.057471 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847732 4.481990 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389918 5.858013 4.258084 2.213695 19 C 4.437492 4.369107 2.443040 4.858847 5.813936 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431080 5.994752 5.372746 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528304 6.988333 5.287368 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154759 26 C 6.146772 6.635929 8.274186 6.575666 4.716040 27 C 5.187959 5.823501 7.003829 5.292661 4.105376 28 C 7.332086 7.776339 9.373392 7.633561 5.959291 29 C 6.545844 7.093299 8.268687 6.555607 5.487095 30 C 7.507949 7.980770 9.375655 7.629143 6.285988 31 C 8.879507 9.308896 10.672536 8.926950 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164083 2.621314 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155427 3.522557 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216873 2.425018 2.681650 3.752025 3.734431 39 H 3.712560 3.898034 2.124242 3.552343 4.882935 40 H 5.155585 5.039705 3.415712 5.651997 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754560 6.230479 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009794 45 H 6.334679 6.778867 8.536789 6.902056 4.844271 46 H 4.531229 5.256149 6.165943 4.509279 3.695566 47 H 8.270659 8.661517 10.351786 8.615399 6.853902 48 H 7.004954 7.550421 8.521518 6.865122 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742102 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079565 2.420570 0.000000 21 C 3.406301 4.185163 6.825076 4.135129 4.807208 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711513 1.466544 9.225509 9.080090 25 C 4.523834 4.143237 7.337643 5.119457 4.774757 26 C 9.087279 9.062016 2.503306 10.448241 10.429216 27 C 8.078013 7.488770 2.473294 9.367073 8.854557 28 C 10.277136 10.048692 3.768772 11.628331 11.426185 29 C 9.392927 8.650077 3.749522 10.663392 10.002942 30 C 10.419185 9.869273 4.258907 11.731123 11.237920 31 C 11.761263 11.082828 5.685943 13.057197 12.439421 32 H 2.761577 3.824065 4.306196 3.977801 4.789457 33 H 4.117274 4.454049 3.617689 5.440106 5.704797 34 H 2.947995 4.202084 4.637314 4.235027 5.204266 35 H 4.566873 3.786218 4.039137 5.583879 4.947046 36 H 3.394643 2.931279 5.316828 4.169752 3.784817 37 H 4.568006 4.564957 4.303036 5.521084 5.514577 38 H 3.952275 2.851349 4.887862 4.999288 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345658 4.694972 7.053590 4.010639 5.209785 43 H 7.539527 8.249238 2.209788 8.884446 9.510189 44 H 5.392089 4.657549 8.076721 5.859171 5.171165 45 H 9.207911 9.452211 2.733507 10.575130 10.796877 46 H 7.318969 6.535645 2.657482 8.560236 7.886859 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732074 8.733710 4.614226 10.944528 10.048980 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762309 8.797955 0.000000 24 C 7.878615 2.532867 9.734281 0.000000 25 C 2.085930 7.652769 5.207253 8.105142 0.000000 26 C 8.906062 3.021463 11.032091 1.398743 9.206077 27 C 8.104465 3.763970 9.682244 1.398495 7.992006 28 C 9.983161 4.400940 12.126408 2.417226 10.079492 29 C 9.272705 4.943522 10.907303 2.417659 8.979706 30 C 10.153775 5.204282 12.074622 2.792577 9.980307 31 C 11.406259 6.607972 13.338714 4.219633 11.089687 32 H 4.768567 4.223065 4.824139 5.677384 5.909248 33 H 3.240418 3.776880 6.089427 4.642053 3.879259 34 H 2.643291 4.396711 5.189314 5.919768 4.126104 35 H 6.313297 4.840969 5.711877 4.818367 6.491331 36 H 5.974598 5.788530 4.304073 6.340346 6.423943 37 H 6.864766 4.694057 5.912766 5.331796 7.509857 38 H 3.744707 5.587404 5.047728 5.585482 3.223572 39 H 4.672180 7.181950 3.363874 7.314774 4.223441 40 H 4.584985 8.497381 2.156068 9.953553 5.815337 41 H 5.640007 9.352900 2.136455 9.738878 5.285538 42 H 1.077141 6.814438 4.892905 8.220916 3.142381 43 H 7.503660 1.076251 9.764927 2.938961 8.436300 44 H 3.126614 8.501053 5.733562 8.715858 1.076988 45 H 9.008594 2.724171 11.278821 2.156087 9.527848 46 H 7.515361 4.023436 8.777899 2.138731 7.299371 47 H 10.822126 5.060440 13.114496 3.397067 10.976555 48 H 9.635776 5.881503 11.055451 3.397677 9.127361 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365823 33 H 5.695715 4.976573 6.799547 6.207693 7.024832 34 H 6.917455 6.425315 8.151060 7.736776 8.517302 35 H 6.166104 4.570941 7.090863 5.750999 6.917341 36 H 7.647265 6.265144 8.686717 7.492905 8.623347 37 H 6.512485 5.468117 7.586730 6.707434 7.675679 38 H 6.887035 5.273259 7.747552 6.349543 7.517236 39 H 8.693800 6.914036 9.572510 7.983128 9.260666 40 H 11.119435 10.201007 12.348092 11.524691 12.538554 41 H 11.113132 9.380834 12.035431 10.449438 11.737700 42 H 9.182985 8.602583 10.339691 9.826444 10.637114 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819659 8.462263 10.591220 9.341192 10.375239 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341791 3.322683 0.000000 34 H 9.886247 2.565250 1.773227 0.000000 35 H 8.152823 3.051509 4.234175 4.681992 0.000000 36 H 9.892002 2.505139 4.715656 4.516769 1.771068 37 H 8.973410 2.479926 4.891432 4.823014 1.768440 38 H 8.688036 4.021712 2.538031 3.479887 3.448045 39 H 10.405982 4.269860 4.487346 4.652018 3.446333 40 H 13.891140 4.515129 6.118419 4.702040 6.468374 41 H 12.874694 5.757680 6.553064 6.206231 5.492559 42 H 11.936012 4.685963 3.633566 2.541750 6.704951 43 H 6.618127 5.157121 4.593342 5.157134 5.899026 44 H 11.396593 6.843619 4.766000 5.174035 7.100787 45 H 4.570970 6.836613 5.865813 6.895560 6.650229 46 H 4.586521 5.539872 4.524979 5.958780 3.686487 47 H 2.666466 8.938913 7.668179 8.969828 8.116813 48 H 2.667199 8.010816 6.718870 8.293358 5.949811 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789102 0.000000 39 H 3.046415 4.599166 2.390650 0.000000 40 H 4.994802 6.192358 5.970177 4.938494 0.000000 41 H 4.430767 6.196509 4.715911 2.495081 4.285203 42 H 6.209644 6.989638 4.556371 5.338331 4.225045 43 H 6.830802 5.667527 6.562429 8.233629 9.334851 44 H 7.100684 8.264438 3.741265 4.581374 6.583573 45 H 7.981701 6.759214 7.385328 9.195611 11.159095 46 H 5.409117 4.818945 4.404783 5.906557 9.444293 47 H 9.681148 8.514761 8.760336 10.623424 13.249251 48 H 7.714005 7.088253 6.465786 7.962778 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391718 7.460991 0.000000 44 H 5.482547 4.154861 9.288141 0.000000 45 H 11.553770 9.165552 2.252272 10.218940 0.000000 46 H 8.366615 8.073685 4.772870 7.742172 4.281011 47 H 13.082166 11.133666 4.696165 11.496044 2.449882 48 H 10.389608 10.275728 6.323410 9.379280 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938615611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540375133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2498 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2379 707. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000559 -0.000003442 -0.000002244 2 9 0.000000373 -0.000003681 -0.000000875 3 9 0.000000113 -0.000000311 -0.000000958 4 8 -0.000000221 0.000001601 0.000000530 5 7 -0.000000521 -0.000001991 0.000002902 6 7 0.000000401 0.000000142 -0.000001273 7 7 -0.000001131 -0.000000140 0.000004141 8 7 -0.000001135 -0.000002151 0.000004915 9 7 -0.000000483 0.000005474 0.000000899 10 6 -0.000000160 -0.000000587 0.000000165 11 6 0.000000571 -0.000000635 -0.000002026 12 6 -0.000000230 -0.000002048 0.000001341 13 6 0.000000208 -0.000000285 -0.000000535 14 6 0.000000768 0.000001088 -0.000003205 15 6 0.000000481 -0.000001052 -0.000001746 16 6 0.000000357 -0.000001916 -0.000000819 17 6 -0.000000001 0.000001334 0.000000069 18 6 0.000000397 -0.000000523 -0.000001287 19 6 -0.000000009 -0.000002057 -0.000001135 20 6 -0.000000030 0.000001356 -0.000000188 21 6 -0.000000706 -0.000003250 0.000003607 22 6 0.000000513 -0.000002517 -0.000001666 23 6 0.000000487 -0.000000252 -0.000000597 24 6 0.000000108 0.000000648 -0.000000862 25 6 -0.000001363 -0.000000786 0.000005355 26 6 0.000000208 0.000000020 -0.000000971 27 6 -0.000000082 0.000002582 -0.000000178 28 6 -0.000000029 0.000001209 -0.000000424 29 6 -0.000000085 0.000003854 0.000000108 30 6 -0.000000132 0.000003169 0.000000140 31 6 -0.000000017 0.000004372 0.000000440 32 1 0.000000721 -0.000001986 -0.000002561 33 1 -0.000000368 -0.000001712 0.000001659 34 1 -0.000000103 -0.000003372 0.000000806 35 1 0.000000588 0.000002323 -0.000002738 36 1 0.000000776 0.000001324 -0.000003469 37 1 0.000001144 0.000000741 -0.000004693 38 1 -0.000000480 0.000001500 0.000001918 39 1 -0.000000176 0.000002610 0.000000329 40 1 0.000000472 -0.000003333 -0.000001314 41 1 -0.000000079 0.000002691 0.000000012 42 1 -0.000000726 -0.000004588 0.000003212 43 1 0.000000495 -0.000003446 -0.000001633 44 1 -0.000001608 0.000000327 0.000006440 45 1 0.000000339 -0.000001491 -0.000001178 46 1 -0.000000027 0.000003134 -0.000000374 47 1 0.000000083 0.000000696 -0.000000438 48 1 -0.000000261 0.000005355 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006440 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000058 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= 2.18D-11 DEPred=-7.69D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.20957538D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004327 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 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0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.764981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575614 2.602848 2 9 0 -3.555522 -0.939185 1.736269 3 9 0 -6.925959 -0.954081 -1.501473 4 8 0 -0.782202 0.310122 -1.217513 5 7 0 -2.177652 1.986194 0.806222 6 7 0 1.561671 -1.046294 0.238714 7 7 0 -1.968560 2.726220 -0.303403 8 7 0 -3.789713 3.459427 0.799808 9 7 0 8.652794 0.785428 -1.743772 10 6 0 -1.501964 -0.187029 -0.117408 11 6 0 -0.865047 -1.549582 0.272176 12 6 0 -1.371989 0.812378 1.051560 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773332 -2.476928 -0.936287 15 6 0 0.490029 -1.368831 0.889345 16 6 0 -3.929121 -0.765140 0.447860 17 6 0 -3.408108 -0.224621 -1.795766 18 6 0 2.653994 -0.937610 1.067528 19 6 0 -5.261123 -0.958802 0.142358 20 6 0 -4.735913 -0.409054 -2.155704 21 6 0 -3.272554 2.426771 1.439559 22 6 0 2.394061 -1.187737 2.387600 23 6 0 -5.639509 -0.773202 -1.175255 24 6 0 3.949906 -0.572972 0.485804 25 6 0 -2.960286 3.596858 -0.258819 26 6 0 5.119909 -0.547999 1.251931 27 6 0 4.023258 -0.240637 -0.870647 28 6 0 6.329636 -0.198293 0.684501 29 6 0 5.228522 0.109787 -1.449152 30 6 0 6.390537 0.133386 -0.673017 31 6 0 7.638628 0.493312 -1.263962 32 1 0 -1.521603 -1.989188 1.023960 33 1 0 -0.327881 1.109786 1.131708 34 1 0 -1.694865 0.379526 1.993342 35 1 0 -0.095327 -2.053763 -1.672940 36 1 0 -1.753114 -2.610063 -1.391950 37 1 0 -0.396284 -3.451836 -0.632653 38 1 0 -1.016344 1.248802 -1.307200 39 1 0 -2.679267 0.054692 -2.541715 40 1 0 -5.972495 -1.239923 0.903188 41 1 0 -5.070490 -0.274800 -3.173316 42 1 0 -3.641615 1.975403 2.345261 43 1 0 3.068412 -1.165640 3.226097 44 1 0 -3.080691 4.355175 -1.014042 45 1 0 5.090462 -0.809701 2.300136 46 1 0 3.118767 -0.260766 -1.459936 47 1 0 7.229063 -0.182793 1.282641 48 1 0 5.277252 0.366204 -2.497534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524682 4.239918 6.278901 0.000000 5 N 4.943241 3.364723 6.042938 2.975232 0.000000 6 N 2.557740 5.332899 8.664676 3.074768 4.847741 7 N 5.856308 4.484852 6.289340 2.842635 1.350046 8 N 7.009582 4.503287 5.883111 4.799253 2.183849 9 N 9.330413 12.811244 15.677440 9.461607 11.191196 10 C 3.789588 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546226 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153046 6.363436 2.801217 4.992787 15 C 1.744154 4.155522 7.802878 2.979313 4.287147 16 C 5.207235 1.352726 3.580033 3.719241 3.281145 17 C 6.196129 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245423 9.918444 4.311112 5.653469 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588564 21 C 5.786600 3.390835 5.781626 4.212136 1.339416 22 C 1.711089 5.990288 10.101597 5.032799 5.785772 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617691 11.062502 5.106269 6.648230 25 C 6.974713 4.991029 6.162937 4.057805 2.083522 26 C 4.695920 8.697742 12.363214 6.455186 7.737906 27 C 4.961597 8.044991 10.990554 4.849339 6.798672 28 C 6.066682 9.968525 13.455872 7.379321 8.784119 29 C 6.276375 9.402483 12.201064 6.018520 7.966117 30 C 6.750103 10.289760 13.386485 7.195547 8.890158 31 C 8.173335 11.677432 14.638256 8.422950 10.142668 32 H 2.790241 2.397232 6.054447 3.295109 4.035031 33 H 3.243323 3.870587 7.397826 2.522838 2.072603 34 H 3.182737 2.295023 6.430909 3.338766 2.055169 35 H 4.383061 4.983768 6.920710 2.503430 5.177217 36 H 4.821977 3.978224 5.432550 3.082300 5.112512 37 H 3.909370 4.680384 7.044876 3.826659 5.900493 38 H 5.133782 4.527407 6.309832 0.971590 2.521693 39 H 6.389514 4.478478 4.487105 2.327577 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588290 4.749391 5.414548 42 H 5.646905 2.978776 5.845182 4.862383 2.124134 43 H 2.443596 6.793186 11.058125 6.062241 6.581112 44 H 7.928751 5.984975 6.573574 4.656920 3.121043 45 H 4.426280 8.665319 12.604263 6.936572 7.929330 46 H 4.887388 7.431158 10.068710 3.949967 6.183555 47 H 6.765480 10.820591 14.446827 8.406788 9.665287 48 H 7.096326 9.881651 12.314773 6.193430 8.313529 6 7 8 9 10 6 N 0.000000 7 N 5.195025 0.000000 8 N 7.018095 2.251947 0.000000 9 N 7.587455 10.892864 12.978291 0.000000 10 C 3.201722 2.956234 4.401332 10.330046 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566755 2.419630 3.593833 10.407251 1.543436 13 C 4.633328 3.283989 4.146959 11.748498 1.526391 14 C 2.979862 5.376045 6.881344 10.007340 2.538722 15 C 1.294515 4.923083 6.452619 8.843352 2.525519 16 C 5.501962 4.074038 4.241494 12.865150 2.558287 17 C 5.432583 3.606510 4.522703 12.103234 2.540016 18 C 1.375468 6.055666 7.805573 6.845281 4.386278 19 C 6.824035 4.961760 4.702982 14.149096 3.846347 20 C 6.767487 4.573752 4.959384 13.448195 3.829147 21 C 6.072392 2.197268 1.320271 12.451568 3.520097 22 C 2.308807 6.449264 7.896599 7.754569 4.738723 23 C 7.343764 5.146061 5.023720 14.388275 4.310674 24 C 2.447193 6.821711 8.732728 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040467 4.057646 26 C 3.733090 7.961529 9.779838 4.820118 6.771602 27 C 2.817654 6.710132 8.804737 4.821593 5.576587 28 C 4.863262 8.853743 10.760735 3.501611 7.872556 29 C 4.198953 7.743155 9.879598 3.502703 6.867393 30 C 5.053795 8.759789 10.810608 2.586403 7.918519 31 C 6.446536 9.909924 11.985990 1.159346 9.237309 32 H 3.318469 4.919017 5.906097 10.903081 2.133281 33 H 3.002753 2.713711 4.197053 9.435365 2.149533 34 H 3.964430 3.294983 3.911356 11.009306 2.193960 35 H 2.723060 5.313461 7.082248 9.197589 2.807669 36 H 4.011512 5.450437 6.766849 10.951532 2.749296 37 H 3.221723 6.383481 7.831530 10.053597 3.485251 38 H 3.781994 2.024126 4.125278 9.690074 1.926925 39 H 5.189269 3.556994 4.898069 11.383598 2.705870 40 H 7.565889 5.763475 5.182579 15.000251 4.704875 41 H 7.498181 5.183097 5.600943 13.838215 4.699006 42 H 6.375138 3.221530 2.147717 13.011100 3.913944 43 H 3.347980 7.278394 8.620441 7.726033 5.746742 44 H 7.231652 2.096506 2.143625 12.286182 4.891619 45 H 4.093629 8.313298 9.966641 5.620306 7.049278 46 H 2.434546 6.011700 8.165376 5.639197 4.812377 47 H 5.827070 9.776203 11.615176 3.481901 8.842567 48 H 4.825738 7.930049 10.131651 3.483991 7.206167 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872473 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847738 4.481991 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389903 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858853 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372742 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528276 6.988322 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146770 6.635925 8.274185 6.575663 4.716039 27 C 5.187958 5.823436 7.003801 5.292691 4.105375 28 C 7.332084 7.776324 9.373385 7.633563 5.959289 29 C 6.545843 7.093232 8.268658 6.555637 5.487094 30 C 7.507947 7.980727 9.375636 7.629159 6.285987 31 C 8.879505 9.308848 10.672515 8.926968 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109414 33 H 2.845977 1.088594 3.443567 4.164079 2.621309 34 H 2.715229 1.085616 2.893407 4.194196 3.008209 35 H 2.151777 4.155422 3.522550 1.086930 2.716078 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727809 38 H 3.216873 2.425015 2.681650 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652004 6.463824 41 H 5.584106 5.719305 3.413944 5.321583 6.972912 42 H 4.942927 2.859631 3.754556 6.230478 5.511268 43 H 4.934082 5.325253 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334676 6.778890 8.536798 6.902040 4.844268 46 H 4.531229 5.256057 6.165903 4.509326 3.695564 47 H 8.270657 8.661516 10.351785 8.615394 6.853900 48 H 7.004953 7.550334 8.521479 6.865163 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742098 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185162 6.825059 4.135123 4.807207 22 C 6.627504 7.217569 1.368473 7.980938 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881461 7.711503 1.466544 9.225501 9.080082 25 C 4.523833 4.143242 7.337624 5.119456 4.774762 26 C 9.087278 9.062014 2.503305 10.448241 10.429214 27 C 8.077988 7.488745 2.473293 9.367052 8.854536 28 C 10.277130 10.048685 3.768772 11.628327 11.426179 29 C 9.392900 8.650049 3.749521 10.663369 10.002919 30 C 10.419168 9.869255 4.258906 11.731108 11.237905 31 C 11.761243 11.082808 5.685944 13.057180 12.439402 32 H 2.761581 3.824063 4.306196 3.977805 4.789455 33 H 4.117272 4.454049 3.617669 5.440106 5.704796 34 H 2.947996 4.202087 4.637300 4.235028 5.204269 35 H 4.566872 3.786207 4.039149 5.583878 4.947036 36 H 3.394650 2.931281 5.316834 4.169759 3.784819 37 H 4.568017 4.564957 4.303039 5.521098 5.514580 38 H 3.952274 2.851352 4.887853 4.999288 4.159764 39 H 3.342426 1.079659 6.515748 3.859715 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345649 4.694969 7.053576 4.010629 5.209780 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392088 4.657556 8.076702 5.859172 5.171172 45 H 9.207920 9.452218 2.733507 10.575138 10.796882 46 H 7.318934 6.535609 2.657481 8.560208 7.886830 47 H 11.204511 11.073741 4.641905 12.566112 12.451267 48 H 9.732039 8.733673 4.614226 10.944497 10.048948 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762305 8.797955 0.000000 24 C 7.878580 2.532867 9.734273 0.000000 25 C 2.085930 7.652771 5.207255 8.105102 0.000000 26 C 8.906059 3.021466 11.032090 1.398743 9.206071 27 C 8.104381 3.763968 9.682224 1.398494 7.991907 28 C 9.983142 4.400942 12.126402 2.417226 10.079467 29 C 9.272613 4.943521 10.907281 2.417659 8.979595 30 C 10.153715 5.204283 12.074607 2.792577 9.980235 31 C 11.406191 6.607973 13.338697 4.219634 11.089602 32 H 4.768568 4.223063 4.824139 5.677384 5.909250 33 H 3.240420 3.776883 6.089426 4.642017 3.879258 34 H 2.643291 4.396711 5.189316 5.919743 4.126105 35 H 6.313288 4.840975 5.711871 4.818384 6.491320 36 H 5.974599 5.788528 4.304077 6.340357 6.423948 37 H 6.864766 4.694049 5.912775 5.331808 7.509856 38 H 3.744700 5.587408 5.047728 5.585459 3.223566 39 H 4.672182 7.181952 3.363874 7.314764 4.223449 40 H 4.584978 8.497380 2.156069 9.953546 5.815334 41 H 5.640007 9.352901 2.136454 9.738871 5.285545 42 H 1.077141 6.814443 4.892897 8.220887 3.142381 43 H 7.503665 1.076251 9.764926 2.938961 8.436304 44 H 3.126614 8.501056 5.733566 8.715816 1.076988 45 H 9.008628 2.724176 11.278827 2.156086 9.527882 46 H 7.515245 4.023432 8.777871 2.138730 7.299234 47 H 10.822126 5.060443 13.114494 3.397066 10.976552 48 H 9.635654 5.881501 11.055421 3.397676 9.127212 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695710 4.976492 6.799529 6.207612 7.024779 34 H 6.917451 6.425259 8.151045 7.736718 8.517263 35 H 6.166107 4.570978 7.090871 5.751035 6.917363 36 H 7.647264 6.265174 8.686721 7.492936 8.623365 37 H 6.512473 5.468162 7.586728 6.707479 7.675701 38 H 6.887034 5.273195 7.747540 6.349477 7.517195 39 H 8.693798 6.914010 9.572502 7.983098 9.260647 40 H 11.119434 10.200987 12.348087 11.524669 12.538539 41 H 11.113131 9.380815 12.035426 10.449416 11.737685 42 H 9.182985 8.602509 10.339677 9.826363 10.637062 43 H 2.913323 4.307049 4.246299 5.305727 5.284607 44 H 9.819653 8.462159 10.591193 9.341074 10.375160 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341734 3.322683 0.000000 34 H 9.886205 2.565254 1.773228 0.000000 35 H 8.152847 3.051509 4.234168 4.681991 0.000000 36 H 9.892023 2.505136 4.715656 4.516773 1.771068 37 H 8.973436 2.479930 4.891426 4.823018 1.768440 38 H 8.687990 4.021713 2.538026 3.479886 3.448039 39 H 10.405960 4.269856 4.487346 4.652021 3.446317 40 H 13.891123 4.515133 6.118417 4.702040 6.468375 41 H 12.874677 5.757678 6.553064 6.206234 5.492548 42 H 11.935952 4.685965 3.633571 2.541753 6.704944 43 H 6.618128 5.157119 4.593347 5.157134 5.899032 44 H 11.396501 6.843621 4.766000 5.174036 7.100776 45 H 4.570972 6.836608 5.865841 6.895581 6.650220 46 H 4.586522 5.539875 4.524866 5.958704 3.686545 47 H 2.666467 8.938911 7.668177 8.969826 8.116814 48 H 2.667199 8.010819 6.718767 8.293283 5.949857 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789101 0.000000 39 H 3.046414 4.599160 2.390657 0.000000 40 H 4.994809 6.192374 5.970176 4.938495 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285203 42 H 6.209644 6.989640 4.556365 5.338330 4.225033 43 H 6.830800 5.667519 6.562434 8.233631 9.334850 44 H 7.100691 8.264437 3.741259 4.581383 6.583572 45 H 7.981686 6.759179 7.385349 9.195617 11.159102 46 H 5.409162 4.819016 4.404687 5.906518 9.444265 47 H 9.681145 8.514746 8.760335 10.623422 13.249251 48 H 7.714047 7.088316 6.465696 7.962738 11.861761 41 42 43 44 45 41 H 0.000000 42 H 6.128604 0.000000 43 H 10.391719 7.460997 0.000000 44 H 5.482557 4.154860 9.288145 0.000000 45 H 11.553776 9.165588 2.252284 10.218975 0.000000 46 H 8.366588 8.073582 4.772865 7.742028 4.281010 47 H 13.082164 11.133670 4.696171 11.496040 2.449883 48 H 10.389578 10.275620 6.323407 9.379118 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951599826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553359244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2311 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000692 -0.000003330 -0.000001922 2 9 0.000000372 -0.000003653 -0.000001169 3 9 0.000000377 -0.000000272 -0.000000828 4 8 -0.000000175 0.000001213 0.000000719 5 7 -0.000000814 -0.000001750 0.000003086 6 7 0.000000247 0.000000270 -0.000001541 7 7 -0.000000876 -0.000000407 0.000003969 8 7 -0.000001315 -0.000002744 0.000005373 9 7 -0.000000223 0.000005393 0.000000842 10 6 0.000000256 -0.000000071 -0.000000322 11 6 0.000000464 -0.000000752 -0.000001953 12 6 -0.000000351 -0.000001827 0.000001328 13 6 -0.000000049 -0.000000419 -0.000000007 14 6 0.000000793 0.000000991 -0.000003414 15 6 0.000000446 -0.000001116 -0.000001853 16 6 0.000000117 -0.000002081 -0.000000743 17 6 -0.000000079 0.000001333 -0.000000132 18 6 0.000000266 -0.000000643 -0.000001276 19 6 0.000000670 -0.000001981 -0.000000784 20 6 0.000000070 0.000001410 -0.000000269 21 6 -0.000000954 -0.000003030 0.000003834 22 6 0.000000445 -0.000002534 -0.000001583 23 6 -0.000000180 -0.000000362 -0.000000859 24 6 0.000000269 0.000000722 -0.000000767 25 6 -0.000001145 -0.000000545 0.000005303 26 6 0.000000222 0.000000008 -0.000000698 27 6 0.000000129 0.000002641 -0.000000584 28 6 0.000000191 0.000001259 -0.000000414 29 6 -0.000000164 0.000003833 0.000000028 30 6 -0.000000052 0.000003128 -0.000000009 31 6 -0.000000663 0.000004443 0.000000641 32 1 0.000000662 -0.000001941 -0.000002614 33 1 -0.000000387 -0.000001692 0.000001783 34 1 -0.000000057 -0.000003393 0.000000682 35 1 0.000000624 0.000002291 -0.000002729 36 1 0.000000851 0.000001367 -0.000003414 37 1 0.000001117 0.000000753 -0.000004667 38 1 -0.000000578 0.000001456 0.000001960 39 1 -0.000000150 0.000002662 0.000000339 40 1 0.000000379 -0.000003338 -0.000001377 41 1 -0.000000062 0.000002695 -0.000000078 42 1 -0.000000491 -0.000004522 0.000002918 43 1 0.000000514 -0.000003498 -0.000001605 44 1 -0.000001558 0.000000376 0.000006315 45 1 0.000000348 -0.000001448 -0.000001245 46 1 0.000000017 0.000003117 -0.000000339 47 1 0.000000064 0.000000698 -0.000000405 48 1 -0.000000277 0.000005291 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000068 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= 8.64D-12 DEPred=-1.76D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.28601783D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 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D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.887356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575576 2.602845 2 9 0 -3.555521 -0.939214 1.736258 3 9 0 -6.925954 -0.954101 -1.501488 4 8 0 -0.782206 0.310152 -1.217505 5 7 0 -2.177679 1.986195 0.806246 6 7 0 1.561677 -1.046283 0.238706 7 7 0 -1.968596 2.726231 -0.303373 8 7 0 -3.789752 3.459414 0.799849 9 7 0 8.652826 0.785348 -1.743778 10 6 0 -1.501968 -0.187012 -0.117407 11 6 0 -0.865041 -1.549565 0.272167 12 6 0 -1.372005 0.812384 1.051573 13 6 0 -2.968246 -0.396563 -0.486173 14 6 0 -0.773317 -2.476900 -0.936305 15 6 0 0.490033 -1.368811 0.889339 16 6 0 -3.929120 -0.765156 0.447850 17 6 0 -3.408110 -0.224601 -1.795767 18 6 0 2.653999 -0.937594 1.067522 19 6 0 -5.261119 -0.958827 0.142344 20 6 0 -4.735913 -0.409042 -2.155710 21 6 0 -3.272583 2.426757 1.439590 22 6 0 2.394062 -1.187707 2.387595 23 6 0 -5.639506 -0.773213 -1.175267 24 6 0 3.949915 -0.572970 0.485798 25 6 0 -2.960329 3.596861 -0.258779 26 6 0 5.119907 -0.547943 1.251941 27 6 0 4.023285 -0.240708 -0.870670 28 6 0 6.329639 -0.198256 0.684511 29 6 0 5.228554 0.109696 -1.449176 30 6 0 6.390557 0.133348 -0.673024 31 6 0 7.638653 0.493253 -1.263969 32 1 0 -1.521595 -1.989182 1.023945 33 1 0 -0.327900 1.109802 1.131728 34 1 0 -1.694879 0.379518 1.993347 35 1 0 -0.095306 -2.053729 -1.672949 36 1 0 -1.753095 -2.610029 -1.391976 37 1 0 -0.396273 -3.451811 -0.632677 38 1 0 -1.016359 1.248830 -1.307186 39 1 0 -2.679271 0.054731 -2.541711 40 1 0 -5.972490 -1.239965 0.903168 41 1 0 -5.070489 -0.274777 -3.173321 42 1 0 -3.641636 1.975378 2.345289 43 1 0 3.068412 -1.165609 3.226094 44 1 0 -3.080742 4.355183 -1.013996 45 1 0 5.090446 -0.809585 2.300161 46 1 0 3.118804 -0.260877 -1.459972 47 1 0 7.229057 -0.182715 1.282664 48 1 0 5.277298 0.366056 -2.497571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524670 4.239919 6.278902 0.000000 5 N 4.943221 3.364728 6.042937 2.975237 0.000000 6 N 2.557741 5.332903 8.664679 3.074777 4.847764 7 N 5.856289 4.484854 6.289334 2.842638 1.350046 8 N 7.009560 4.503294 5.883113 4.799260 2.183849 9 N 9.330413 12.811265 15.677460 9.461639 11.191269 10 C 3.789579 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123264 6.343113 2.384225 3.809181 12 C 3.546208 2.881776 6.362777 2.397668 1.444689 13 C 4.969318 2.361899 4.123732 2.411029 2.823629 14 C 3.953802 4.153039 6.363433 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979312 4.287150 16 C 5.207228 1.352726 3.580032 3.719242 3.281147 17 C 6.196125 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311116 5.653487 19 C 6.516560 2.334526 2.339633 4.849759 4.315266 20 C 7.348905 4.101441 2.349761 4.126653 4.588562 21 C 5.786578 3.390844 5.781631 4.212143 1.339416 22 C 1.711089 5.990287 10.101596 5.032793 5.785770 23 C 7.458874 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617701 11.062508 5.106282 6.648265 25 C 6.974692 4.991032 6.162935 4.057811 2.083522 26 C 4.695918 8.697742 12.363215 6.455186 7.737911 27 C 4.961599 8.045017 10.990573 4.849380 6.798757 28 C 6.066680 9.968530 13.455877 7.379328 8.784140 29 C 6.276377 9.402510 12.201085 6.018562 7.966208 30 C 6.750103 10.289777 13.386499 7.195572 8.890217 31 C 8.173335 11.677452 14.638273 8.422978 10.142734 32 H 2.790246 2.397223 6.054444 3.295107 4.035030 33 H 3.243301 3.870589 7.397826 2.522841 2.072603 34 H 3.182718 2.295025 6.430906 3.338766 2.055168 35 H 4.383063 4.983766 6.920717 2.503436 5.177226 36 H 4.821987 3.978218 5.432546 3.082292 5.112507 37 H 3.909389 4.680369 7.044865 3.826661 5.900493 38 H 5.133769 4.527410 6.309831 0.971590 2.521699 39 H 6.389510 4.478477 4.487106 2.327578 3.897559 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588292 4.749392 5.414545 42 H 5.646880 2.978788 5.845193 4.862388 2.124133 43 H 2.443595 6.793185 11.058124 6.062236 6.581110 44 H 7.928730 5.984977 6.573568 4.656926 3.121042 45 H 4.426277 8.665307 12.604257 6.936557 7.929301 46 H 4.887393 7.431194 10.068735 3.950031 6.183672 47 H 6.765477 10.820590 14.446828 8.406788 9.665289 48 H 7.096329 9.881687 12.314802 6.193487 8.313648 6 7 8 9 10 6 N 0.000000 7 N 5.195049 0.000000 8 N 7.018118 2.251947 0.000000 9 N 7.587457 10.892952 12.978383 0.000000 10 C 3.201731 2.956232 4.401334 10.330073 0.000000 11 C 2.478583 4.453258 5.824282 10.005281 1.553703 12 C 3.566776 2.419629 3.593833 10.407303 1.543436 13 C 4.633335 3.283984 4.146961 11.748523 1.526391 14 C 2.979852 5.376045 6.881347 10.007320 2.538723 15 C 1.294515 4.923087 6.452622 8.843353 2.525520 16 C 5.501966 4.074037 4.241499 12.865173 2.558287 17 C 5.432590 3.606501 4.522703 12.103259 2.540017 18 C 1.375469 6.055687 7.805591 6.845280 4.386284 19 C 6.824038 4.961756 4.702987 14.149116 3.846347 20 C 6.767492 4.573743 4.959385 13.448219 3.829148 21 C 6.072413 2.197269 1.320270 12.451644 3.520100 22 C 2.308807 6.449264 7.896596 7.754568 4.738721 23 C 7.343768 5.146055 5.023723 14.388296 4.310675 24 C 2.447194 6.821751 8.732766 5.378978 5.498713 25 C 6.500370 1.320424 1.351861 12.040564 4.057647 26 C 3.733093 7.961538 9.779843 4.820116 6.771603 27 C 2.817655 6.710230 8.804833 4.821593 5.576621 28 C 4.863265 8.853770 10.760759 3.501609 7.872564 29 C 4.198955 7.743261 9.879705 3.502704 6.867428 30 C 5.053797 8.759858 10.810678 2.586403 7.918541 31 C 6.446537 9.910004 11.986072 1.159346 9.237333 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002781 2.713713 4.197051 9.435425 2.149535 34 H 3.964446 3.294982 3.911354 11.009351 2.193959 35 H 2.723044 5.313470 7.082260 9.197564 2.807675 36 H 4.011502 5.450428 6.766846 10.951509 2.749292 37 H 3.221714 6.383482 7.831530 10.053569 3.485251 38 H 3.782010 2.024132 4.125286 9.690127 1.926924 39 H 5.189277 3.556983 4.898067 11.383625 2.705870 40 H 7.565891 5.763474 5.182585 15.000270 4.704876 41 H 7.498185 5.183087 5.600942 13.838238 4.699006 42 H 6.375154 3.221530 2.147717 13.011166 3.913947 43 H 3.347980 7.278393 8.620436 7.726030 5.746740 44 H 7.231677 2.096506 2.143625 12.286290 4.891619 45 H 4.093633 8.313270 9.966605 5.620303 7.049266 46 H 2.434545 6.011835 8.165507 5.639197 4.812428 47 H 5.827073 9.776210 11.615178 3.481899 8.842568 48 H 4.825738 7.930190 10.131794 3.483992 7.206213 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057472 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847733 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389918 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858847 5.813935 20 C 4.709461 4.805665 2.431492 4.633050 6.124050 21 C 4.792731 2.523679 3.431082 5.994753 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528304 6.988333 5.287367 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154760 26 C 6.146772 6.635929 8.274187 6.575666 4.716040 27 C 5.187959 5.823502 7.003829 5.292661 4.105377 28 C 7.332086 7.776339 9.373392 7.633561 5.959291 29 C 6.545844 7.093299 8.268688 6.555607 5.487095 30 C 7.507949 7.980770 9.375655 7.629142 6.285988 31 C 8.879507 9.308896 10.672537 8.926949 7.694595 32 H 1.090641 2.805693 2.628629 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621315 34 H 2.715227 1.085615 2.893404 4.194194 3.008211 35 H 2.151778 4.155428 3.522558 1.086930 2.716073 36 H 2.163931 4.222449 2.682630 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216873 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552343 4.882936 40 H 5.155585 5.039705 3.415712 5.651997 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859629 3.754562 6.230481 5.511268 43 H 4.934082 5.325252 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009795 45 H 6.334679 6.778867 8.536789 6.902056 4.844271 46 H 4.531229 5.256149 6.165944 4.509278 3.695567 47 H 8.270659 8.661517 10.351787 8.615399 6.853902 48 H 7.004954 7.550421 8.521520 6.865122 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742103 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406302 4.185165 6.825076 4.135130 4.807210 22 C 6.627503 7.217569 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881470 7.711514 1.466544 9.225508 9.080091 25 C 4.523834 4.143237 7.337644 5.119456 4.774757 26 C 9.087278 9.062017 2.503306 10.448241 10.429216 27 C 8.078013 7.488771 2.473294 9.367073 8.854559 28 C 10.277136 10.048693 3.768773 11.628331 11.426186 29 C 9.392927 8.650078 3.749522 10.663392 10.002944 30 C 10.419185 9.869274 4.258906 11.731123 11.237922 31 C 11.761263 11.082829 5.685943 13.057197 12.439422 32 H 2.761576 3.824064 4.306196 3.977800 4.789456 33 H 4.117273 4.454049 3.617689 5.440106 5.704797 34 H 2.947995 4.202084 4.637314 4.235026 5.204266 35 H 4.566874 3.786220 4.039135 5.583881 4.947048 36 H 3.394643 2.931278 5.316827 4.169753 3.784816 37 H 4.568005 4.564957 4.303036 5.521083 5.514576 38 H 3.952274 2.851348 4.887864 4.999288 4.159761 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828326 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694975 7.053588 4.010642 5.209788 43 H 7.539526 8.249238 2.209788 8.884445 9.510189 44 H 5.392088 4.657548 8.076722 5.859170 5.171164 45 H 9.207910 9.452211 2.733507 10.575129 10.796877 46 H 7.318969 6.535647 2.657482 8.560237 7.886861 47 H 11.204511 11.073744 4.641905 12.566112 12.451270 48 H 9.732075 8.733712 4.614226 10.944529 10.048982 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878615 2.532867 9.734281 0.000000 25 C 2.085930 7.652770 5.207253 8.105144 0.000000 26 C 8.906062 3.021463 11.032092 1.398743 9.206078 27 C 8.104466 3.763970 9.682245 1.398495 7.992009 28 C 9.983161 4.400940 12.126408 2.417226 10.079494 29 C 9.272706 4.943522 10.907304 2.417659 8.979708 30 C 10.153775 5.204282 12.074623 2.792577 9.980310 31 C 11.406259 6.607971 13.338715 4.219633 11.089689 32 H 4.768568 4.223065 4.824138 5.677384 5.909248 33 H 3.240418 3.776881 6.089427 4.642053 3.879259 34 H 2.643290 4.396711 5.189314 5.919767 4.126104 35 H 6.313299 4.840968 5.711879 4.818366 6.491332 36 H 5.974598 5.788530 4.304073 6.340345 6.423942 37 H 6.864766 4.694058 5.912765 5.331797 7.509857 38 H 3.744708 5.587405 5.047727 5.585484 3.223573 39 H 4.672182 7.181951 3.363874 7.314775 4.223442 40 H 4.584987 8.497379 2.156068 9.953553 5.815336 41 H 5.640009 9.352901 2.136455 9.738879 5.285538 42 H 1.077141 6.814436 4.892908 8.220915 3.142381 43 H 7.503660 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501054 5.733561 8.715860 1.076988 45 H 9.008593 2.724171 11.278821 2.156087 9.527849 46 H 7.515362 4.023436 8.777900 2.138731 7.299374 47 H 10.822126 5.060440 13.114496 3.397066 10.976557 48 H 9.635777 5.881503 11.055452 3.397677 9.127364 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447446 1.427057 32 H 6.799905 6.114935 8.060056 7.489068 8.365823 33 H 5.695715 4.976574 6.799548 6.207694 7.024832 34 H 6.917454 6.425315 8.151059 7.736776 8.517301 35 H 6.166102 4.570940 7.090861 5.750997 6.917339 36 H 7.647265 6.265143 8.686716 7.492904 8.623346 37 H 6.512486 5.468118 7.586731 6.707435 7.675680 38 H 6.887037 5.273261 7.747554 6.349545 7.517238 39 H 8.693802 6.914038 9.572511 7.983130 9.260667 40 H 11.119434 10.201007 12.348091 11.524691 12.538554 41 H 11.113133 9.380836 12.035432 10.449439 11.737701 42 H 9.182983 8.602583 10.339690 9.826444 10.637114 43 H 2.913318 4.307052 4.246295 5.305729 5.284606 44 H 9.819661 8.462266 10.591223 9.341196 10.375242 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341791 3.322684 0.000000 34 H 9.886247 2.565250 1.773227 0.000000 35 H 8.152822 3.051509 4.234175 4.681992 0.000000 36 H 9.892001 2.505139 4.715656 4.516769 1.771068 37 H 8.973410 2.479926 4.891433 4.823014 1.768440 38 H 8.688038 4.021711 2.538032 3.479887 3.448045 39 H 10.405983 4.269859 4.487346 4.652018 3.446335 40 H 13.891140 4.515128 6.118419 4.702040 6.468376 41 H 12.874695 5.757679 6.553064 6.206231 5.492561 42 H 11.936011 4.685964 3.633565 2.541750 6.704953 43 H 6.618126 5.157121 4.593343 5.157133 5.899024 44 H 11.396597 6.843618 4.766001 5.174035 7.100788 45 H 4.570970 6.836613 5.865813 6.895560 6.650227 46 H 4.586520 5.539872 4.524979 5.958780 3.686486 47 H 2.666466 8.938913 7.668180 8.969827 8.116811 48 H 2.667199 8.010816 6.718870 8.293358 5.949809 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929474 4.789102 0.000000 39 H 3.046414 4.599166 2.390649 0.000000 40 H 4.994803 6.192357 5.970177 4.938494 0.000000 41 H 4.430766 6.196508 4.715910 2.495081 4.285203 42 H 6.209645 6.989638 4.556372 5.338333 4.225048 43 H 6.830802 5.667528 6.562431 8.233630 9.334850 44 H 7.100683 8.264438 3.741265 4.581374 6.583572 45 H 7.981700 6.759215 7.385330 9.195612 11.159094 46 H 5.409116 4.818946 4.404785 5.906559 9.444293 47 H 9.681147 8.514762 8.760338 10.623426 13.249251 48 H 7.714004 7.088254 6.465789 7.962780 11.861790 41 42 43 44 45 41 H 0.000000 42 H 6.128611 0.000000 43 H 10.391718 7.460989 0.000000 44 H 5.482546 4.154861 9.288143 0.000000 45 H 11.553771 9.165550 2.252272 10.218942 0.000000 46 H 8.366616 8.073685 4.772870 7.742175 4.281011 47 H 13.082167 11.133665 4.696165 11.496047 2.449882 48 H 10.389610 10.275728 6.323410 9.379283 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896755 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2938285511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2540045044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1295 811. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000546 -0.000003471 -0.000002279 2 9 0.000000350 -0.000003690 -0.000000856 3 9 0.000000084 -0.000000312 -0.000000976 4 8 -0.000000208 0.000001661 0.000000510 5 7 -0.000000484 -0.000002037 0.000002907 6 7 0.000000417 0.000000153 -0.000001225 7 7 -0.000001155 -0.000000112 0.000004180 8 7 -0.000001064 -0.000002059 0.000004894 9 7 -0.000000529 0.000005490 0.000000911 10 6 -0.000000230 -0.000000643 0.000000223 11 6 0.000000570 -0.000000613 -0.000002015 12 6 -0.000000192 -0.000002061 0.000001352 13 6 0.000000217 -0.000000273 -0.000000587 14 6 0.000000770 0.000001094 -0.000003180 15 6 0.000000501 -0.000001056 -0.000001754 16 6 0.000000369 -0.000001891 -0.000000816 17 6 0.000000011 0.000001337 0.000000087 18 6 0.000000418 -0.000000542 -0.000001289 19 6 -0.000000073 -0.000002063 -0.000001174 20 6 -0.000000045 0.000001350 -0.000000182 21 6 -0.000000689 -0.000003317 0.000003536 22 6 0.000000519 -0.000002493 -0.000001683 23 6 0.000000560 -0.000000248 -0.000000551 24 6 0.000000086 0.000000637 -0.000000880 25 6 -0.000001448 -0.000000795 0.000005310 26 6 0.000000193 0.000000016 -0.000000994 27 6 -0.000000117 0.000002579 -0.000000137 28 6 -0.000000065 0.000001188 -0.000000387 29 6 -0.000000113 0.000003849 0.000000118 30 6 -0.000000145 0.000003175 0.000000141 31 6 0.000000131 0.000004375 0.000000385 32 1 0.000000738 -0.000001989 -0.000002558 33 1 -0.000000356 -0.000001718 0.000001648 34 1 -0.000000103 -0.000003378 0.000000808 35 1 0.000000588 0.000002329 -0.000002743 36 1 0.000000771 0.000001320 -0.000003471 37 1 0.000001148 0.000000740 -0.000004697 38 1 -0.000000466 0.000001501 0.000001912 39 1 -0.000000174 0.000002607 0.000000327 40 1 0.000000484 -0.000003331 -0.000001309 41 1 -0.000000086 0.000002690 0.000000021 42 1 -0.000000758 -0.000004594 0.000003242 43 1 0.000000492 -0.000003432 -0.000001638 44 1 -0.000001609 0.000000326 0.000006457 45 1 0.000000336 -0.000001493 -0.000001169 46 1 -0.000000030 0.000003134 -0.000000370 47 1 0.000000097 0.000000697 -0.000000435 48 1 -0.000000259 0.000005366 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006457 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000075 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= -2.96D-11 DEPred=-1.89D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.97861146D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005424 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92893 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 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2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 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1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12927 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91703 -0.00000 0.00000 0.00000 0.00000 -0.91702 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23542 D32 -2.99780 -0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 0.00000 0.00000 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17781 -0.00000 0.00000 0.00000 0.00000 1.17781 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97145 -0.00000 0.00000 -0.00001 -0.00001 -0.97146 D56 -3.06655 -0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84893 0.00000 0.00000 0.00003 0.00003 1.84895 D64 -1.28496 0.00000 0.00000 0.00003 0.00003 -1.28493 D65 -2.27321 0.00000 0.00000 0.00003 0.00003 -2.27318 D66 0.87609 0.00000 0.00000 0.00003 0.00003 0.87612 D67 -0.18248 0.00000 0.00000 0.00003 0.00003 -0.18246 D68 2.96682 0.00000 0.00000 0.00003 0.00003 2.96684 D69 0.00612 -0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05223 0.00000 0.00000 0.00006 0.00006 -3.05218 D90 0.08926 0.00000 0.00000 0.00006 0.00006 0.08931 D91 0.09309 0.00000 0.00000 0.00006 0.00006 0.09315 D92 -3.04860 0.00000 0.00000 0.00006 0.00006 -3.04854 D93 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000054 0.000004 NO Predicted change in Energy=-2.820902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575622 2.602849 2 9 0 -3.555523 -0.939178 1.736272 3 9 0 -6.925960 -0.954077 -1.501470 4 8 0 -0.782201 0.310114 -1.217515 5 7 0 -2.177645 1.986195 0.806217 6 7 0 1.561669 -1.046297 0.238716 7 7 0 -1.968551 2.726217 -0.303410 8 7 0 -3.789703 3.459431 0.799798 9 7 0 8.652786 0.785446 -1.743770 10 6 0 -1.501963 -0.187032 -0.117409 11 6 0 -0.865048 -1.549586 0.272179 12 6 0 -1.371985 0.812377 1.051558 13 6 0 -2.968244 -0.396571 -0.486170 14 6 0 -0.773335 -2.476935 -0.936282 15 6 0 0.490028 -1.368836 0.889347 16 6 0 -3.929121 -0.765137 0.447862 17 6 0 -3.408108 -0.224626 -1.795766 18 6 0 2.653993 -0.937614 1.067529 19 6 0 -5.261124 -0.958796 0.142361 20 6 0 -4.735913 -0.409057 -2.155703 21 6 0 -3.272548 2.426774 1.439552 22 6 0 2.394061 -1.187744 2.387601 23 6 0 -5.639509 -0.773199 -1.175252 24 6 0 3.949903 -0.572972 0.485805 25 6 0 -2.960276 3.596857 -0.258829 26 6 0 5.119909 -0.548013 1.251928 27 6 0 4.023251 -0.240620 -0.870641 28 6 0 6.329635 -0.198302 0.684498 29 6 0 5.228514 0.109809 -1.449146 30 6 0 6.390532 0.133395 -0.673015 31 6 0 7.638621 0.493325 -1.263960 32 1 0 -1.521605 -1.989189 1.023964 33 1 0 -0.327876 1.109783 1.131703 34 1 0 -1.694861 0.379528 1.993340 35 1 0 -0.095331 -2.053772 -1.672937 36 1 0 -1.753117 -2.610070 -1.391944 37 1 0 -0.396287 -3.451843 -0.632647 38 1 0 -1.016341 1.248795 -1.307203 39 1 0 -2.679267 0.054683 -2.541716 40 1 0 -5.972496 -1.239913 0.903192 41 1 0 -5.070490 -0.274805 -3.173315 42 1 0 -3.641610 1.975409 2.345254 43 1 0 3.068412 -1.165647 3.226098 44 1 0 -3.080679 4.355173 -1.014053 45 1 0 5.090465 -0.809730 2.300129 46 1 0 3.118758 -0.260738 -1.459927 47 1 0 7.229065 -0.182813 1.282635 48 1 0 5.277241 0.366240 -2.497525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429469 0.000000 3 F 8.719019 4.673654 0.000000 4 O 4.524684 4.239918 6.278900 0.000000 5 N 4.943246 3.364722 6.042938 2.975231 0.000000 6 N 2.557740 5.332898 8.664676 3.074766 4.847735 7 N 5.856312 4.484852 6.289341 2.842634 1.350046 8 N 7.009587 4.503286 5.883111 4.799252 2.183849 9 N 9.330413 12.811238 15.677436 9.461599 11.191179 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123271 6.343115 2.384226 3.809180 12 C 3.546231 2.881773 6.362778 2.397666 1.444690 13 C 4.969326 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153048 6.363437 2.801217 4.992786 15 C 1.744154 4.155522 7.802878 2.979313 4.287146 16 C 5.207237 1.352726 3.580033 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245422 9.918443 4.311111 5.653465 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348909 4.101441 2.349760 4.126651 4.588565 21 C 5.786605 3.390833 5.781625 4.212135 1.339416 22 C 1.711089 5.990289 10.101597 5.032800 5.785772 23 C 7.458879 3.584344 1.339437 4.976827 4.850255 24 C 3.972556 7.617689 11.062500 5.106266 6.648222 25 C 6.974718 4.991028 6.162938 4.057804 2.083522 26 C 4.695921 8.697742 12.363214 6.455186 7.737905 27 C 4.961596 8.044985 10.990550 4.849329 6.798652 28 C 6.066682 9.968524 13.455871 7.379319 8.784114 29 C 6.276375 9.402476 12.201059 6.018510 7.966096 30 C 6.750103 10.289756 13.386482 7.195541 8.890144 31 C 8.173335 11.677428 14.638252 8.422943 10.142652 32 H 2.790240 2.397234 6.054447 3.295109 4.035032 33 H 3.243329 3.870587 7.397826 2.522837 2.072603 34 H 3.182741 2.295023 6.430909 3.338766 2.055169 35 H 4.383060 4.983769 6.920710 2.503429 5.177216 36 H 4.821975 3.978226 5.432551 3.082301 5.112512 37 H 3.909366 4.680387 7.044878 3.826659 5.900493 38 H 5.133786 4.527407 6.309833 0.971590 2.521692 39 H 6.389515 4.478478 4.487105 2.327576 3.897565 40 H 6.933897 2.574146 2.602536 5.817143 4.981774 41 H 8.296694 5.180788 2.588290 4.749391 5.414549 42 H 5.646910 2.978773 5.845180 4.862381 2.124134 43 H 2.443596 6.793186 11.058125 6.062243 6.581113 44 H 7.928755 5.984974 6.573575 4.656919 3.121043 45 H 4.426281 8.665322 12.604264 6.936575 7.929338 46 H 4.887387 7.431150 10.068704 3.949951 6.183527 47 H 6.765480 10.820591 14.446827 8.406789 9.665287 48 H 7.096325 9.881643 12.314766 6.193416 8.313500 6 7 8 9 10 6 N 0.000000 7 N 5.195019 0.000000 8 N 7.018090 2.251947 0.000000 9 N 7.587455 10.892844 12.978269 0.000000 10 C 3.201719 2.956234 4.401331 10.330039 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566750 2.419630 3.593833 10.407239 1.543436 13 C 4.633327 3.283990 4.146958 11.748492 1.526391 14 C 2.979864 5.376045 6.881344 10.007344 2.538722 15 C 1.294515 4.923082 6.452618 8.843352 2.525519 16 C 5.501961 4.074039 4.241493 12.865145 2.558287 17 C 5.432582 3.606511 4.522703 12.103228 2.540016 18 C 1.375468 6.055662 7.805568 6.845281 4.386276 19 C 6.824035 4.961761 4.702981 14.149091 3.846347 20 C 6.767486 4.573754 4.959384 13.448190 3.829147 21 C 6.072387 2.197268 1.320271 12.451549 3.520096 22 C 2.308807 6.449264 7.896600 7.754570 4.738724 23 C 7.343764 5.146062 5.023720 14.388270 4.310674 24 C 2.447192 6.821702 8.732719 5.378979 5.498697 25 C 6.500340 1.320424 1.351860 12.040444 4.057646 26 C 3.733089 7.961528 9.779838 4.820118 6.771602 27 C 2.817654 6.710109 8.804714 4.821593 5.576578 28 C 4.863262 8.853738 10.760730 3.501611 7.872555 29 C 4.198953 7.743129 9.879573 3.502703 6.867384 30 C 5.053795 8.759772 10.810591 2.586403 7.918514 31 C 6.446535 9.909906 11.985970 1.159346 9.237303 32 H 3.318469 4.919018 5.906097 10.903081 2.133281 33 H 3.002747 2.713710 4.197053 9.435350 2.149533 34 H 3.964426 3.294983 3.911356 11.009295 2.193960 35 H 2.723063 5.313459 7.082246 9.197594 2.807668 36 H 4.011514 5.450438 6.766850 10.951536 2.749296 37 H 3.221726 6.383481 7.831530 10.053604 3.485251 38 H 3.781990 2.024125 4.125277 9.690062 1.926925 39 H 5.189267 3.556996 4.898070 11.383591 2.705870 40 H 7.565889 5.763476 5.182578 15.000246 4.704875 41 H 7.498180 5.183099 5.600943 13.838210 4.699006 42 H 6.375133 3.221530 2.147717 13.011084 3.913943 43 H 3.347980 7.278395 8.620442 7.726033 5.746743 44 H 7.231646 2.096506 2.143624 12.286157 4.891619 45 H 4.093628 8.313306 9.966651 5.620306 7.049281 46 H 2.434546 6.011668 8.165344 5.639197 4.812365 47 H 5.827069 9.776202 11.615176 3.481901 8.842567 48 H 4.825738 7.930015 10.131616 3.483990 7.206155 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389900 5.858007 4.258092 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805667 2.431492 4.633048 6.124048 21 C 4.792729 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468623 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528269 6.988320 5.287380 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146770 6.635925 8.274185 6.575662 4.716038 27 C 5.187957 5.823420 7.003794 5.292698 4.105374 28 C 7.332083 7.776320 9.373384 7.633563 5.959289 29 C 6.545842 7.093216 8.268650 6.555644 5.487093 30 C 7.507947 7.980717 9.375631 7.629163 6.285986 31 C 8.879505 9.308837 10.672510 8.926972 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008208 35 H 2.151777 4.155421 3.522550 1.086930 2.716079 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687440 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712556 3.898038 2.124242 3.552335 4.882932 40 H 5.155589 5.039704 3.415712 5.652006 6.463825 41 H 5.584106 5.719306 3.413944 5.321582 6.972911 42 H 4.942927 2.859631 3.754554 6.230477 5.511267 43 H 4.934082 5.325254 7.128368 5.814113 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009790 45 H 6.334676 6.778896 8.536800 6.902035 4.844268 46 H 4.531228 5.256035 6.165893 4.509337 3.695564 47 H 8.270656 8.661516 10.351785 8.615392 6.853900 48 H 7.004953 7.550313 8.521469 6.865172 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185162 6.825056 4.135121 4.807206 22 C 6.627505 7.217570 1.368473 7.980938 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711501 1.466544 9.225499 9.080080 25 C 4.523832 4.143243 7.337620 5.119456 4.774763 26 C 9.087278 9.062014 2.503305 10.448241 10.429214 27 C 8.077982 7.488739 2.473292 9.367047 8.854531 28 C 10.277129 10.048684 3.768772 11.628326 11.426177 29 C 9.392894 8.650042 3.749521 10.663363 10.002912 30 C 10.419164 9.869250 4.258906 11.731104 11.237901 31 C 11.761239 11.082802 5.685944 13.057175 12.439398 32 H 2.761582 3.824062 4.306196 3.977806 4.789455 33 H 4.117272 4.454049 3.617664 5.440106 5.704796 34 H 2.947996 4.202088 4.637296 4.235029 5.204270 35 H 4.566872 3.786206 4.039151 5.583878 4.947035 36 H 3.394652 2.931281 5.316835 4.169761 3.784820 37 H 4.568020 4.564957 4.303040 5.521101 5.514581 38 H 3.952273 2.851353 4.887851 4.999288 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345647 4.694968 7.053573 4.010627 5.209778 43 H 7.539528 8.249239 2.209788 8.884447 9.510190 44 H 5.392088 4.657557 8.076697 5.859172 5.171174 45 H 9.207922 9.452219 2.733506 10.575140 10.796884 46 H 7.318926 6.535600 2.657480 8.560200 7.886822 47 H 11.204511 11.073741 4.641905 12.566112 12.451267 48 H 9.732031 8.733663 4.614225 10.944489 10.048939 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878573 2.532867 9.734271 0.000000 25 C 2.085930 7.652772 5.207256 8.105093 0.000000 26 C 8.906059 3.021466 11.032090 1.398743 9.206070 27 C 8.104360 3.763967 9.682219 1.398494 7.991883 28 C 9.983138 4.400943 12.126401 2.417226 10.079461 29 C 9.272591 4.943520 10.907275 2.417658 8.979568 30 C 10.153700 5.204283 12.074604 2.792577 9.980217 31 C 11.406174 6.607973 13.338692 4.219634 11.089582 32 H 4.768569 4.223062 4.824139 5.677384 5.909251 33 H 3.240421 3.776884 6.089426 4.642009 3.879258 34 H 2.643292 4.396711 5.189317 5.919737 4.126105 35 H 6.313286 4.840975 5.711871 4.818387 6.491318 36 H 5.974599 5.788528 4.304079 6.340359 6.423949 37 H 6.864766 4.694048 5.912777 5.331811 7.509856 38 H 3.744699 5.587409 5.047728 5.585454 3.223565 39 H 4.672182 7.181952 3.363874 7.314761 4.223450 40 H 4.584976 8.497380 2.156069 9.953544 5.815334 41 H 5.640006 9.352902 2.136454 9.738869 5.285546 42 H 1.077141 6.814444 4.892894 8.220880 3.142381 43 H 7.503666 1.076251 9.764927 2.938961 8.436305 44 H 3.126614 8.501056 5.733567 8.715806 1.076988 45 H 9.008637 2.724178 11.278828 2.156086 9.527891 46 H 7.515217 4.023431 8.777864 2.138730 7.299201 47 H 10.822127 5.060444 13.114494 3.397066 10.976551 48 H 9.635624 5.881500 11.055413 3.397676 9.127175 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695710 4.976472 6.799525 6.207592 7.024767 34 H 6.917450 6.425245 8.151042 7.736704 8.517254 35 H 6.166107 4.570986 7.090871 5.751042 6.917367 36 H 7.647263 6.265180 8.686721 7.492942 8.623368 37 H 6.512471 5.468173 7.586727 6.707490 7.675707 38 H 6.887034 5.273180 7.747537 6.349460 7.517185 39 H 8.693798 6.914003 9.572501 7.983091 9.260642 40 H 11.119434 10.200982 12.348086 11.524664 12.538536 41 H 11.113130 9.380811 12.035424 10.449410 11.737681 42 H 9.182986 8.602491 10.339674 9.826344 10.637050 43 H 2.913325 4.307049 4.246300 5.305727 5.284607 44 H 9.819651 8.462133 10.591186 9.341044 10.375141 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341721 3.322683 0.000000 34 H 9.886195 2.565255 1.773228 0.000000 35 H 8.152851 3.051508 4.234166 4.681991 0.000000 36 H 9.892027 2.505135 4.715656 4.516773 1.771068 37 H 8.973442 2.479930 4.891425 4.823018 1.768440 38 H 8.687979 4.021713 2.538025 3.479885 3.448038 39 H 10.405954 4.269856 4.487346 4.652022 3.446314 40 H 13.891119 4.515134 6.118417 4.702040 6.468376 41 H 12.874672 5.757678 6.553065 6.206235 5.492547 42 H 11.935938 4.685965 3.633572 2.541753 6.704942 43 H 6.618128 5.157118 4.593348 5.157134 5.899032 44 H 11.396479 6.843622 4.765999 5.174037 7.100774 45 H 4.570972 6.836607 5.865848 6.895586 6.650216 46 H 4.586522 5.539876 4.524838 5.958685 3.686558 47 H 2.666467 8.938910 7.668177 8.969826 8.116813 48 H 2.667199 8.010819 6.718742 8.293265 5.949868 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789101 0.000000 39 H 3.046414 4.599159 2.390658 0.000000 40 H 4.994811 6.192377 5.970176 4.938495 0.000000 41 H 4.430769 6.196510 4.715916 2.495081 4.285203 42 H 6.209644 6.989640 4.556364 5.338330 4.225030 43 H 6.830799 5.667517 6.562435 8.233632 9.334850 44 H 7.100692 8.264437 3.741258 4.581385 6.583572 45 H 7.981682 6.759171 7.385354 9.195619 11.159105 46 H 5.409172 4.819033 4.404663 5.906509 9.444258 47 H 9.681143 8.514743 8.760335 10.623422 13.249251 48 H 7.714056 7.088332 6.465674 7.962728 11.861753 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391719 7.460999 0.000000 44 H 5.482559 4.154860 9.288146 0.000000 45 H 11.553777 9.165597 2.252287 10.218984 0.000000 46 H 8.366581 8.073557 4.772864 7.741993 4.281010 47 H 13.082164 11.133672 4.696173 11.496039 2.449883 48 H 10.389570 10.275594 6.323406 9.379078 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896741 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2954657716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2556417107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3335. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 4 cycles NFock= 4 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 0.000000706 -0.000003304 -0.000001877 2 9 0.000000385 -0.000003643 -0.000001216 3 9 0.000000410 -0.000000270 -0.000000811 4 8 -0.000000178 0.000001152 0.000000740 5 7 -0.000000868 -0.000001695 0.000003069 6 7 0.000000226 0.000000258 -0.000001580 7 7 -0.000000837 -0.000000451 0.000003946 8 7 -0.000001395 -0.000002842 0.000005426 9 7 -0.000000178 0.000005378 0.000000831 10 6 0.000000330 0.000000001 -0.000000401 11 6 0.000000450 -0.000000761 -0.000001952 12 6 -0.000000380 -0.000001798 0.000001326 13 6 -0.000000087 -0.000000441 0.000000075 14 6 0.000000794 0.000000974 -0.000003448 15 6 0.000000432 -0.000001116 -0.000001864 16 6 0.000000107 -0.000002110 -0.000000729 17 6 -0.000000089 0.000001331 -0.000000157 18 6 0.000000251 -0.000000625 -0.000001266 19 6 0.000000765 -0.000001971 -0.000000733 20 6 0.000000090 0.000001420 -0.000000284 21 6 -0.000000956 -0.000002971 0.000003896 22 6 0.000000441 -0.000002558 -0.000001575 23 6 -0.000000277 -0.000000371 -0.000000907 24 6 0.000000295 0.000000734 -0.000000745 25 6 -0.000001064 -0.000000528 0.000005328 26 6 0.000000231 0.000000008 -0.000000664 27 6 0.000000167 0.000002651 -0.000000650 28 6 0.000000222 0.000001276 -0.000000438 29 6 -0.000000151 0.000003832 0.000000027 30 6 -0.000000038 0.000003123 -0.000000029 31 6 -0.000000797 0.000004446 0.000000689 32 1 0.000000645 -0.000001935 -0.000002618 33 1 -0.000000402 -0.000001687 0.000001800 34 1 -0.000000057 -0.000003397 0.000000672 35 1 0.000000627 0.000002286 -0.000002723 36 1 0.000000859 0.000001372 -0.000003408 37 1 0.000001113 0.000000755 -0.000004663 38 1 -0.000000591 0.000001450 0.000001966 39 1 -0.000000151 0.000002668 0.000000342 40 1 0.000000364 -0.000003340 -0.000001383 41 1 -0.000000059 0.000002696 -0.000000089 42 1 -0.000000463 -0.000004513 0.000002882 43 1 0.000000520 -0.000003509 -0.000001599 44 1 -0.000001556 0.000000381 0.000006295 45 1 0.000000350 -0.000001442 -0.000001255 46 1 0.000000022 0.000003114 -0.000000336 47 1 0.000000056 0.000000696 -0.000000402 48 1 -0.000000281 0.000005280 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000089 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= -7.28D-12 DEPred=-2.82D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.18918417D-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: 0.48341 0.51659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002789 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 -0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 0.00000 2.13909 A28 2.11044 0.00000 -0.00000 0.00000 -0.00000 2.11043 A29 2.03366 0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 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D61 1.07266 -0.00000 0.00001 0.00000 0.00001 1.07267 D62 -1.02243 -0.00000 0.00001 0.00000 0.00001 -1.02242 D63 1.84895 -0.00000 -0.00001 0.00000 -0.00001 1.84894 D64 -1.28493 -0.00000 -0.00001 -0.00000 -0.00001 -1.28494 D65 -2.27318 -0.00000 -0.00001 0.00000 -0.00001 -2.27320 D66 0.87612 -0.00000 -0.00001 -0.00000 -0.00001 0.87610 D67 -0.18246 -0.00000 -0.00001 0.00000 -0.00001 -0.18247 D68 2.96684 -0.00000 -0.00001 -0.00000 -0.00001 2.96683 D69 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D70 3.13950 0.00000 0.00000 -0.00000 0.00000 3.13950 D71 -3.13627 -0.00000 0.00000 -0.00000 0.00000 -3.13627 D72 -0.00289 -0.00000 -0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D74 0.00690 -0.00000 -0.00000 -0.00000 -0.00000 0.00690 D75 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 -0.00000 -0.00000 0.00000 0.00000 -3.13391 D77 3.13617 0.00000 -0.00000 0.00000 -0.00000 3.13617 D78 -0.00236 0.00000 -0.00000 0.00000 -0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 -0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 -0.00000 -0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D88 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D89 -3.05218 -0.00000 -0.00003 0.00000 -0.00003 -3.05221 D90 0.08931 -0.00000 -0.00003 0.00000 -0.00003 0.08928 D91 0.09315 -0.00000 -0.00003 0.00000 -0.00003 0.09312 D92 -3.04854 -0.00000 -0.00003 0.00000 -0.00003 -3.04857 D93 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 -0.00000 0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000028 0.000004 NO Predicted change in Energy=-2.414758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575598 2.602847 2 9 0 -3.555522 -0.939197 1.736265 3 9 0 -6.925957 -0.954090 -1.501479 4 8 0 -0.782203 0.310134 -1.217510 5 7 0 -2.177663 1.986195 0.806232 6 7 0 1.561674 -1.046290 0.238711 7 7 0 -1.968575 2.726224 -0.303391 8 7 0 -3.789729 3.459422 0.799824 9 7 0 8.652807 0.785395 -1.743774 10 6 0 -1.501966 -0.187022 -0.117408 11 6 0 -0.865045 -1.549575 0.272172 12 6 0 -1.371995 0.812381 1.051565 13 6 0 -2.968245 -0.396567 -0.486172 14 6 0 -0.773326 -2.476917 -0.936294 15 6 0 0.490030 -1.368823 0.889343 16 6 0 -3.929121 -0.765147 0.447856 17 6 0 -3.408109 -0.224613 -1.795767 18 6 0 2.653996 -0.937603 1.067525 19 6 0 -5.261121 -0.958812 0.142353 20 6 0 -4.735913 -0.409049 -2.155706 21 6 0 -3.272566 2.426766 1.439572 22 6 0 2.394062 -1.187725 2.387598 23 6 0 -5.639508 -0.773206 -1.175259 24 6 0 3.949910 -0.572971 0.485802 25 6 0 -2.960304 3.596859 -0.258803 26 6 0 5.119908 -0.547977 1.251935 27 6 0 4.023269 -0.240665 -0.870656 28 6 0 6.329637 -0.198279 0.684505 29 6 0 5.228535 0.109751 -1.449161 30 6 0 6.390545 0.133371 -0.673019 31 6 0 7.638638 0.493288 -1.263965 32 1 0 -1.521600 -1.989185 1.023954 33 1 0 -0.327889 1.109793 1.131716 34 1 0 -1.694870 0.379523 1.993344 35 1 0 -0.095317 -2.053750 -1.672943 36 1 0 -1.753106 -2.610048 -1.391961 37 1 0 -0.396280 -3.451826 -0.632662 38 1 0 -1.016350 1.248813 -1.307195 39 1 0 -2.679269 0.054708 -2.541713 40 1 0 -5.972493 -1.239941 0.903180 41 1 0 -5.070490 -0.274791 -3.173318 42 1 0 -3.641623 1.975394 2.345273 43 1 0 3.068412 -1.165628 3.226096 44 1 0 -3.080712 4.355178 -1.014024 45 1 0 5.090456 -0.809656 2.300145 46 1 0 3.118781 -0.260809 -1.459950 47 1 0 7.229061 -0.182764 1.282650 48 1 0 5.277270 0.366146 -2.497549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719016 4.673654 0.000000 4 O 4.524677 4.239918 6.278902 0.000000 5 N 4.943233 3.364725 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664677 3.074772 4.847750 7 N 5.856300 4.484853 6.289337 2.842637 1.350046 8 N 7.009573 4.503290 5.883112 4.799257 2.183849 9 N 9.330413 12.811252 15.677449 9.461620 11.191226 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546219 2.881775 6.362778 2.397667 1.444690 13 C 4.969322 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153043 6.363435 2.801216 4.992787 15 C 1.744155 4.155520 7.802878 2.979313 4.287148 16 C 5.207232 1.352726 3.580032 3.719242 3.281146 17 C 6.196127 3.606606 3.604718 2.741481 3.629334 18 C 2.534165 6.245424 9.918445 4.311113 5.653477 19 C 6.516563 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588563 21 C 5.786591 3.390839 5.781628 4.212139 1.339416 22 C 1.711089 5.990287 10.101596 5.032797 5.785771 23 C 7.458876 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617695 11.062504 5.106274 6.648244 25 C 6.974705 4.991030 6.162936 4.057807 2.083522 26 C 4.695919 8.697742 12.363215 6.455187 7.737908 27 C 4.961598 8.045001 10.990562 4.849355 6.798706 28 C 6.066681 9.968527 13.455874 7.379324 8.784128 29 C 6.276376 9.402493 12.201072 6.018537 7.966154 30 C 6.750103 10.289767 13.386491 7.195557 8.890182 31 C 8.173335 11.677440 14.638263 8.422961 10.142694 32 H 2.790243 2.397228 6.054445 3.295108 4.035031 33 H 3.243315 3.870588 7.397826 2.522839 2.072603 34 H 3.182729 2.295024 6.430908 3.338766 2.055169 35 H 4.383061 4.983768 6.920714 2.503433 5.177221 36 H 4.821981 3.978222 5.432548 3.082296 5.112510 37 H 3.909378 4.680377 7.044871 3.826660 5.900493 38 H 5.133777 4.527408 6.309832 0.971590 2.521696 39 H 6.389513 4.478477 4.487105 2.327577 3.897562 40 H 6.933893 2.574146 2.602535 5.817144 4.981775 41 H 8.296692 5.180788 2.588291 4.749392 5.414547 42 H 5.646894 2.978782 5.845188 4.862385 2.124133 43 H 2.443596 6.793185 11.058125 6.062239 6.581112 44 H 7.928743 5.984976 6.573571 4.656923 3.121043 45 H 4.426279 8.665314 12.604260 6.936567 7.929320 46 H 4.887390 7.431172 10.068720 3.949992 6.183602 47 H 6.765478 10.820590 14.446828 8.406789 9.665289 48 H 7.096327 9.881665 12.314785 6.193453 8.313576 6 7 8 9 10 6 N 0.000000 7 N 5.195035 0.000000 8 N 7.018105 2.251947 0.000000 9 N 7.587456 10.892900 12.978329 0.000000 10 C 3.201726 2.956233 4.401333 10.330057 0.000000 11 C 2.478584 4.453258 5.824281 10.005280 1.553703 12 C 3.566763 2.419630 3.593833 10.407272 1.543436 13 C 4.633331 3.283987 4.146960 11.748508 1.526391 14 C 2.979858 5.376045 6.881346 10.007331 2.538722 15 C 1.294515 4.923085 6.452620 8.843352 2.525520 16 C 5.501964 4.074037 4.241497 12.865159 2.558287 17 C 5.432586 3.606506 4.522703 12.103244 2.540017 18 C 1.375469 6.055675 7.805580 6.845280 4.386280 19 C 6.824036 4.961758 4.702984 14.149104 3.846347 20 C 6.767489 4.573748 4.959385 13.448205 3.829148 21 C 6.072401 2.197268 1.320271 12.451599 3.520099 22 C 2.308807 6.449265 7.896598 7.754569 4.738722 23 C 7.343766 5.146058 5.023722 14.388284 4.310675 24 C 2.447193 6.821728 8.732744 5.378979 5.498706 25 C 6.500356 1.320424 1.351861 12.040507 4.057647 26 C 3.733091 7.961534 9.779841 4.820117 6.771603 27 C 2.817654 6.710172 8.804776 4.821593 5.576601 28 C 4.863263 8.853755 10.760746 3.501610 7.872560 29 C 4.198954 7.743197 9.879641 3.502703 6.867407 30 C 5.053796 8.759817 10.810637 2.586403 7.918528 31 C 6.446536 9.909957 11.986023 1.159346 9.237318 32 H 3.318469 4.919016 5.906096 10.903081 2.133281 33 H 3.002765 2.713712 4.197052 9.435389 2.149534 34 H 3.964437 3.294982 3.911355 11.009324 2.193959 35 H 2.723053 5.313465 7.082254 9.197578 2.807672 36 H 4.011508 5.450433 6.766848 10.951522 2.749294 37 H 3.221720 6.383481 7.831530 10.053586 3.485251 38 H 3.782001 2.024129 4.125282 9.690096 1.926924 39 H 5.189273 3.556989 4.898069 11.383609 2.705870 40 H 7.565890 5.763475 5.182582 15.000259 4.704875 41 H 7.498183 5.183093 5.600943 13.838225 4.699006 42 H 6.375144 3.221530 2.147717 13.011126 3.913945 43 H 3.347980 7.278394 8.620439 7.726032 5.746742 44 H 7.231662 2.096506 2.143625 12.286226 4.891619 45 H 4.093631 8.313288 9.966628 5.620304 7.049274 46 H 2.434546 6.011754 8.165428 5.639197 4.812397 47 H 5.827071 9.776207 11.615178 3.481900 8.842567 48 H 4.825738 7.930105 10.131708 3.483991 7.206185 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057472 0.000000 15 C 1.499933 2.872474 3.846686 2.481308 0.000000 16 C 3.167768 3.064628 1.389799 3.847736 4.481990 17 C 3.535403 3.650810 1.392152 3.571225 4.869756 18 C 3.659336 4.389909 5.858010 4.258088 2.213695 19 C 4.437493 4.369107 2.443041 4.858851 5.813936 20 C 4.709460 4.805666 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431079 5.994751 5.372744 22 C 3.902273 4.468623 6.135048 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528287 6.988327 5.287373 3.573092 25 C 5.581920 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635928 8.274186 6.575664 4.716039 27 C 5.187958 5.823462 7.003813 5.292679 4.105376 28 C 7.332085 7.776330 9.373388 7.633561 5.959290 29 C 6.545843 7.093259 8.268670 6.555625 5.487094 30 C 7.507948 7.980745 9.375644 7.629152 6.285987 31 C 8.879506 9.308867 10.672524 8.926960 7.694594 32 H 1.090641 2.805694 2.628630 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164080 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008210 35 H 2.151777 4.155425 3.522555 1.086930 2.716075 36 H 2.163931 4.222451 2.682633 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752025 3.734432 39 H 3.712558 3.898036 2.124242 3.552339 4.882934 40 H 5.155587 5.039704 3.415712 5.652001 6.463823 41 H 5.584107 5.719304 3.413945 5.321584 6.972912 42 H 4.942928 2.859630 3.754559 6.230479 5.511268 43 H 4.934082 5.325253 7.128367 5.814114 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334678 6.778881 8.536794 6.902045 4.844269 46 H 4.531229 5.256094 6.165919 4.509307 3.695565 47 H 8.270658 8.661517 10.351786 8.615395 6.853901 48 H 7.004953 7.550369 8.521495 6.865146 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742100 0.000000 19 C 1.380241 2.780109 7.969032 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406298 4.185164 6.825066 4.135126 4.807209 22 C 6.627504 7.217569 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592980 1.383375 1.382161 24 C 7.881465 7.711508 1.466544 9.225504 9.080086 25 C 4.523833 4.143240 7.337633 5.119456 4.774760 26 C 9.087278 9.062016 2.503305 10.448241 10.429215 27 C 8.077998 7.488756 2.473293 9.367060 8.854545 28 C 10.277133 10.048689 3.768772 11.628329 11.426182 29 C 9.392911 8.650061 3.749522 10.663378 10.002929 30 C 10.419175 9.869263 4.258906 11.731114 11.237912 31 C 11.761251 11.082816 5.685943 13.057186 12.439411 32 H 2.761579 3.824063 4.306196 3.977802 4.789455 33 H 4.117273 4.454049 3.617677 5.440106 5.704797 34 H 2.947995 4.202086 4.637305 4.235027 5.204268 35 H 4.566873 3.786214 4.039142 5.583880 4.947042 36 H 3.394647 2.931279 5.316831 4.169757 3.784818 37 H 4.568011 4.564957 4.303038 5.521091 5.514578 38 H 3.952274 2.851350 4.887858 4.999288 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345655 4.694972 7.053581 4.010635 5.209784 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392088 4.657553 8.076711 5.859171 5.171169 45 H 9.207916 9.452215 2.733507 10.575134 10.796880 46 H 7.318948 6.535624 2.657481 8.560219 7.886842 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732053 8.733688 4.614226 10.944510 10.048962 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878594 2.532867 9.734277 0.000000 25 C 2.085930 7.652771 5.207254 8.105120 0.000000 26 C 8.906061 3.021464 11.032091 1.398743 9.206075 27 C 8.104415 3.763968 9.682233 1.398494 7.991948 28 C 9.983150 4.400941 12.126405 2.417226 10.079479 29 C 9.272650 4.943521 10.907290 2.417659 8.979641 30 C 10.153739 5.204282 12.074614 2.792577 9.980265 31 C 11.406218 6.607972 13.338704 4.219634 11.089638 32 H 4.768568 4.223064 4.824138 5.677384 5.909249 33 H 3.240419 3.776883 6.089427 4.642032 3.879259 34 H 2.643291 4.396711 5.189315 5.919753 4.126104 35 H 6.313293 4.840971 5.711876 4.818376 6.491326 36 H 5.974599 5.788529 4.304076 6.340352 6.423945 37 H 6.864766 4.694053 5.912770 5.331804 7.509857 38 H 3.744704 5.587407 5.047728 5.585470 3.223569 39 H 4.672183 7.181952 3.363874 7.314769 4.223446 40 H 4.584982 8.497380 2.156068 9.953549 5.815335 41 H 5.640008 9.352901 2.136454 9.738874 5.285542 42 H 1.077141 6.814440 4.892902 8.220898 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501056 5.733564 8.715835 1.076988 45 H 9.008615 2.724174 11.278824 2.156086 9.527871 46 H 7.515291 4.023433 8.777883 2.138731 7.299290 47 H 10.822127 5.060442 13.114495 3.397066 10.976555 48 H 9.635703 5.881502 11.055434 3.397676 9.127273 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489069 8.365824 33 H 5.695713 4.976525 6.799537 6.207645 7.024801 34 H 6.917453 6.425281 8.151051 7.736741 8.517278 35 H 6.166104 4.570962 7.090865 5.751019 6.917352 36 H 7.647264 6.265161 8.686718 7.492922 8.623356 37 H 6.512478 5.468145 7.586729 6.707462 7.675693 38 H 6.887036 5.273222 7.747546 6.349504 7.517213 39 H 8.693800 6.914021 9.572506 7.983111 9.260655 40 H 11.119434 10.200995 12.348088 11.524678 12.538545 41 H 11.113132 9.380824 12.035429 10.449426 11.737692 42 H 9.182985 8.602538 10.339682 9.826395 10.637083 43 H 2.913321 4.307051 4.246297 5.305728 5.284607 44 H 9.819658 8.462202 10.591206 9.341123 10.375194 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341757 3.322684 0.000000 34 H 9.886222 2.565252 1.773227 0.000000 35 H 8.152836 3.051509 4.234171 4.681992 0.000000 36 H 9.892013 2.505137 4.715656 4.516771 1.771068 37 H 8.973426 2.479928 4.891429 4.823016 1.768440 38 H 8.688010 4.021712 2.538029 3.479886 3.448042 39 H 10.405970 4.269857 4.487346 4.652020 3.446326 40 H 13.891130 4.515131 6.118418 4.702040 6.468376 41 H 12.874685 5.757678 6.553064 6.206233 5.492555 42 H 11.935976 4.685965 3.633568 2.541751 6.704948 43 H 6.618127 5.157120 4.593346 5.157134 5.899028 44 H 11.396540 6.843620 4.766000 5.174036 7.100782 45 H 4.570971 6.836610 5.865831 6.895573 6.650221 46 H 4.586521 5.539874 4.524911 5.958734 3.686520 47 H 2.666466 8.938912 7.668179 8.969827 8.116812 48 H 2.667199 8.010818 6.718808 8.293313 5.949837 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929479 4.789101 0.000000 39 H 3.046413 4.599162 2.390653 0.000000 40 H 4.994807 6.192366 5.970176 4.938494 0.000000 41 H 4.430767 6.196509 4.715913 2.495081 4.285203 42 H 6.209645 6.989639 4.556368 5.338332 4.225040 43 H 6.830801 5.667523 6.562434 8.233631 9.334850 44 H 7.100687 8.264437 3.741262 4.581379 6.583572 45 H 7.981691 6.759193 7.385342 9.195616 11.159099 46 H 5.409143 4.818989 4.404726 5.906535 9.444276 47 H 9.681145 8.514753 8.760337 10.623424 13.249251 48 H 7.714029 7.088292 6.465733 7.962755 11.861772 41 42 43 44 45 41 H 0.000000 42 H 6.128608 0.000000 43 H 10.391718 7.460994 0.000000 44 H 5.482552 4.154861 9.288145 0.000000 45 H 11.553774 9.165573 2.252279 10.218963 0.000000 46 H 8.366600 8.073623 4.772867 7.742087 4.281010 47 H 13.082166 11.133668 4.696169 11.496044 2.449882 48 H 10.389591 10.275663 6.323408 9.379184 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896748 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2946034154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2547793624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000617 -0.000003404 -0.000002088 2 9 0.000000370 -0.000003676 -0.000000983 3 9 0.000000237 -0.000000291 -0.000000899 4 8 -0.000000193 0.000001425 0.000000615 5 7 -0.000000563 -0.000001946 0.000002966 6 7 0.000000354 0.000000220 -0.000001360 7 7 -0.000001044 -0.000000255 0.000004088 8 7 -0.000001151 -0.000002346 0.000005024 9 7 -0.000000387 0.000005446 0.000000881 10 6 0.000000011 -0.000000366 -0.000000044 11 6 0.000000518 -0.000000670 -0.000001978 12 6 -0.000000279 -0.000001930 0.000001326 13 6 0.000000106 -0.000000340 -0.000000300 14 6 0.000000778 0.000001038 -0.000003295 15 6 0.000000469 -0.000001090 -0.000001822 16 6 0.000000228 -0.000001985 -0.000000802 17 6 -0.000000047 0.000001331 -0.000000028 18 6 0.000000349 -0.000000594 -0.000001267 19 6 0.000000279 -0.000002017 -0.000001002 20 6 -0.000000001 0.000001374 -0.000000209 21 6 -0.000000838 -0.000003152 0.000003687 22 6 0.000000503 -0.000002506 -0.000001680 23 6 0.000000212 -0.000000301 -0.000000702 24 6 0.000000149 0.000000670 -0.000000813 25 6 -0.000001361 -0.000000661 0.000005376 26 6 0.000000190 0.000000005 -0.000000867 27 6 -0.000000013 0.000002604 -0.000000325 28 6 0.000000065 0.000001205 -0.000000351 29 6 -0.000000195 0.000003849 0.000000040 30 6 -0.000000117 0.000003139 0.000000110 31 6 -0.000000172 0.000004432 0.000000466 32 1 0.000000698 -0.000001965 -0.000002587 33 1 -0.000000370 -0.000001704 0.000001718 34 1 -0.000000084 -0.000003391 0.000000755 35 1 0.000000611 0.000002313 -0.000002740 36 1 0.000000808 0.000001343 -0.000003444 37 1 0.000001133 0.000000745 -0.000004682 38 1 -0.000000524 0.000001490 0.000001935 39 1 -0.000000160 0.000002632 0.000000331 40 1 0.000000434 -0.000003332 -0.000001342 41 1 -0.000000071 0.000002691 -0.000000027 42 1 -0.000000637 -0.000004580 0.000003118 43 1 0.000000495 -0.000003467 -0.000001627 44 1 -0.000001574 0.000000326 0.000006404 45 1 0.000000347 -0.000001479 -0.000001209 46 1 -0.000000001 0.000003135 -0.000000356 47 1 0.000000086 0.000000691 -0.000000428 48 1 -0.000000262 0.000005344 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001937 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 0.000000023 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= -1.82D-12 DEPred=-2.41D-11 R= 7.53D-02 Trust test= 7.53D-02 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.22653498D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 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2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 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-0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000025 0.000004 NO Predicted change in Energy=-5.543516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575617 2.602849 2 9 0 -3.555521 -0.939180 1.736271 3 9 0 -6.925960 -0.954081 -1.501469 4 8 0 -0.782202 0.310117 -1.217516 5 7 0 -2.177649 1.986196 0.806218 6 7 0 1.561670 -1.046295 0.238715 7 7 0 -1.968558 2.726218 -0.303409 8 7 0 -3.789708 3.459430 0.799803 9 7 0 8.652791 0.785437 -1.743769 10 6 0 -1.501964 -0.187030 -0.117410 11 6 0 -0.865048 -1.549583 0.272177 12 6 0 -1.371987 0.812379 1.051557 13 6 0 -2.968244 -0.396571 -0.486171 14 6 0 -0.773333 -2.476932 -0.936285 15 6 0 0.490028 -1.368833 0.889347 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408109 -0.224625 -1.795766 18 6 0 2.653993 -0.937612 1.067529 19 6 0 -5.261123 -0.958800 0.142361 20 6 0 -4.735915 -0.409057 -2.155703 21 6 0 -3.272550 2.426774 1.439556 22 6 0 2.394061 -1.187741 2.387600 23 6 0 -5.639510 -0.773202 -1.175252 24 6 0 3.949905 -0.572972 0.485805 25 6 0 -2.960283 3.596857 -0.258826 26 6 0 5.119910 -0.548011 1.251929 27 6 0 4.023254 -0.240623 -0.870643 28 6 0 6.329636 -0.198302 0.684499 29 6 0 5.228517 0.109803 -1.449147 30 6 0 6.390535 0.133391 -0.673015 31 6 0 7.638625 0.493319 -1.263959 32 1 0 -1.521604 -1.989188 1.023961 33 1 0 -0.327878 1.109786 1.131703 34 1 0 -1.694862 0.379529 1.993339 35 1 0 -0.095325 -2.053769 -1.672937 36 1 0 -1.753113 -2.610064 -1.391949 37 1 0 -0.396288 -3.451840 -0.632649 38 1 0 -1.016344 1.248797 -1.307205 39 1 0 -2.679269 0.054686 -2.541716 40 1 0 -5.972495 -1.239918 0.903192 41 1 0 -5.070492 -0.274805 -3.173315 42 1 0 -3.641609 1.975409 2.345259 43 1 0 3.068412 -1.165644 3.226098 44 1 0 -3.080688 4.355172 -1.014050 45 1 0 5.090465 -0.809725 2.300131 46 1 0 3.118761 -0.260743 -1.459929 47 1 0 7.229065 -0.182813 1.282637 48 1 0 5.277245 0.366231 -2.497527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719017 4.673654 0.000000 4 O 4.524684 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975233 0.000000 6 N 2.557740 5.332897 8.664676 3.074768 4.847738 7 N 5.856312 4.484851 6.289339 2.842635 1.350046 8 N 7.009585 4.503287 5.883112 4.799254 2.183849 9 N 9.330413 12.811239 15.677439 9.461604 11.191187 10 C 3.789590 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123269 6.343115 2.384226 3.809180 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801216 4.992787 15 C 1.744154 4.155520 7.802877 2.979314 4.287146 16 C 5.207235 1.352726 3.580032 3.719241 3.281145 17 C 6.196130 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245421 9.918443 4.311112 5.653467 19 C 6.516565 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786602 3.390835 5.781627 4.212137 1.339416 22 C 1.711089 5.990287 10.101596 5.032801 5.785773 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617689 11.062501 5.106269 6.648226 25 C 6.974717 4.991028 6.162937 4.057805 2.083522 26 C 4.695920 8.697741 12.363214 6.455189 7.737908 27 C 4.961596 8.044986 10.990553 4.849334 6.798660 28 C 6.066682 9.968523 13.455872 7.379322 8.784119 29 C 6.276375 9.402477 12.201062 6.018515 7.966104 30 C 6.750103 10.289756 13.386484 7.195544 8.890151 31 C 8.173335 11.677428 14.638255 8.422947 10.142659 32 H 2.790241 2.397231 6.054445 3.295109 4.035031 33 H 3.243328 3.870587 7.397826 2.522838 2.072603 34 H 3.182739 2.295023 6.430909 3.338766 2.055169 35 H 4.383059 4.983770 6.920714 2.503430 5.177219 36 H 4.821976 3.978227 5.432551 3.082297 5.112511 37 H 3.909368 4.680384 7.044875 3.826659 5.900493 38 H 5.133786 4.527407 6.309832 0.971590 2.521694 39 H 6.389516 4.478477 4.487105 2.327577 3.897565 40 H 6.933895 2.574146 2.602535 5.817143 4.981774 41 H 8.296693 5.180788 2.588291 4.749391 5.414549 42 H 5.646906 2.978776 5.845185 4.862383 2.124133 43 H 2.443596 6.793185 11.058124 6.062244 6.581114 44 H 7.928754 5.984973 6.573573 4.656921 3.121043 45 H 4.426280 8.665320 12.604264 6.936577 7.929339 46 H 4.887388 7.431152 10.068707 3.949956 6.183536 47 H 6.765480 10.820590 14.446828 8.406791 9.665290 48 H 7.096326 9.881645 12.314771 6.193422 8.313510 6 7 8 9 10 6 N 0.000000 7 N 5.195022 0.000000 8 N 7.018093 2.251947 0.000000 9 N 7.587455 10.892856 12.978281 0.000000 10 C 3.201720 2.956234 4.401332 10.330042 0.000000 11 C 2.478584 4.453258 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407244 1.543436 13 C 4.633327 3.283989 4.146959 11.748495 1.526391 14 C 2.979863 5.376045 6.881345 10.007341 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501961 4.074037 4.241494 12.865147 2.558287 17 C 5.432583 3.606510 4.522705 12.103232 2.540016 18 C 1.375468 6.055666 7.805571 6.845280 4.386277 19 C 6.824034 4.961759 4.702982 14.149093 3.846347 20 C 6.767487 4.573752 4.959386 13.448194 3.829148 21 C 6.072389 2.197268 1.320271 12.451558 3.520098 22 C 2.308807 6.449267 7.896600 7.754569 4.738724 23 C 7.343764 5.146060 5.023722 14.388273 4.310674 24 C 2.447193 6.821709 8.732724 5.378979 5.498699 25 C 6.500343 1.320424 1.351861 12.040457 4.057646 26 C 3.733090 7.961534 9.779841 4.820118 6.771603 27 C 2.817654 6.710119 8.804723 4.821593 5.576581 28 C 4.863262 8.853745 10.760736 3.501611 7.872556 29 C 4.198953 7.743141 9.879583 3.502703 6.867387 30 C 5.053795 8.759782 10.810600 2.586403 7.918516 31 C 6.446535 9.909917 11.985980 1.159346 9.237305 32 H 3.318469 4.919017 5.906097 10.903081 2.133281 33 H 3.002750 2.713711 4.197053 9.435357 2.149533 34 H 3.964427 3.294983 3.911355 11.009298 2.193960 35 H 2.723059 5.313462 7.082250 9.197589 2.807670 36 H 4.011512 5.450435 6.766850 10.951532 2.749295 37 H 3.221726 6.383481 7.831531 10.053602 3.485251 38 H 3.781993 2.024127 4.125279 9.690070 1.926925 39 H 5.189269 3.556994 4.898071 11.383597 2.705870 40 H 7.565888 5.763474 5.182579 15.000248 4.704875 41 H 7.498181 5.183097 5.600945 13.838215 4.699006 42 H 6.375134 3.221530 2.147717 13.011089 3.913944 43 H 3.347980 7.278398 8.620443 7.726033 5.746744 44 H 7.231650 2.096506 2.143625 12.286172 4.891619 45 H 4.093628 8.313309 9.966651 5.620305 7.049281 46 H 2.434546 6.011679 8.165355 5.639197 4.812368 47 H 5.827070 9.776209 11.615181 3.481901 8.842568 48 H 4.825738 7.930028 10.131629 3.483991 7.206159 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057473 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167769 3.064628 1.389799 3.847739 4.481990 17 C 3.535402 3.650811 1.392152 3.571224 4.869755 18 C 3.659336 4.389901 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858854 5.813936 20 C 4.709460 4.805667 2.431492 4.633049 6.124049 21 C 4.792730 2.523679 3.431078 5.994750 5.372742 22 C 3.902273 4.468624 6.135049 4.768921 2.429588 23 C 5.049090 5.067987 2.784303 5.161345 6.495273 24 C 4.917639 5.528272 6.988321 5.287378 3.573092 25 C 5.581919 3.463107 3.999902 6.490964 6.154756 26 C 6.146770 6.635927 8.274186 6.575661 4.716038 27 C 5.187957 5.823425 7.003797 5.292695 4.105375 28 C 7.332083 7.776323 9.373385 7.633561 5.959289 29 C 6.545842 7.093221 8.268654 6.555641 5.487094 30 C 7.507947 7.980721 9.375634 7.629160 6.285987 31 C 8.879505 9.308842 10.672512 8.926969 7.694594 32 H 1.090641 2.805695 2.628630 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715228 1.085616 2.893407 4.194196 3.008207 35 H 2.151777 4.155422 3.522553 1.086930 2.716077 36 H 2.163931 4.222452 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425016 2.681650 3.752025 3.734432 39 H 3.712556 3.898037 2.124242 3.552336 4.882933 40 H 5.155588 5.039704 3.415712 5.652005 6.463823 41 H 5.584106 5.719305 3.413945 5.321583 6.972912 42 H 4.942927 2.859631 3.754557 6.230479 5.511266 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436582 4.442722 4.782297 7.211628 7.009791 45 H 6.334676 6.778896 8.536800 6.902035 4.844268 46 H 4.531229 5.256041 6.165897 4.509333 3.695564 47 H 8.270656 8.661518 10.351787 8.615391 6.853900 48 H 7.004953 7.550320 8.521473 6.865169 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742098 0.000000 19 C 1.380241 2.780110 7.969030 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406295 4.185164 6.825057 4.135124 4.807209 22 C 6.627504 7.217570 1.368473 7.980937 8.490259 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711503 1.466544 9.225500 9.080082 25 C 4.523832 4.143243 7.337623 5.119455 4.774763 26 C 9.087278 9.062016 2.503305 10.448240 10.429215 27 C 8.077984 7.488742 2.473292 9.367049 8.854534 28 C 10.277130 10.048686 3.768772 11.628326 11.426180 29 C 9.392896 8.650046 3.749521 10.663365 10.002916 30 C 10.419165 9.869254 4.258906 11.731106 11.237904 31 C 11.761240 11.082806 5.685943 13.057177 12.439402 32 H 2.761580 3.824061 4.306196 3.977803 4.789454 33 H 4.117272 4.454049 3.617667 5.440106 5.704797 34 H 2.947996 4.202087 4.637297 4.235028 5.204269 35 H 4.566875 3.786211 4.039147 5.583882 4.947040 36 H 3.394652 2.931279 5.316833 4.169762 3.784819 37 H 4.568017 4.564956 4.303041 5.521097 5.514579 38 H 3.952273 2.851352 4.887854 4.999288 4.159764 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858921 8.633348 1.078861 3.402396 41 H 3.828325 2.159554 8.836953 3.390855 1.079583 42 H 3.345651 4.694972 7.053572 4.010631 5.209783 43 H 7.539527 8.249240 2.209788 8.884445 9.510190 44 H 5.392087 4.657556 8.076702 5.859171 5.171173 45 H 9.207921 9.452221 2.733507 10.575139 10.796885 46 H 7.318929 6.535605 2.657481 8.560203 7.886826 47 H 11.204511 11.073743 4.641905 12.566113 12.451269 48 H 9.732034 8.733668 4.614226 10.944493 10.048944 21 22 23 24 25 21 C 0.000000 22 C 6.787782 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878576 2.532867 9.734273 0.000000 25 C 2.085930 7.652774 5.207255 8.105100 0.000000 26 C 8.906061 3.021466 11.032091 1.398743 9.206075 27 C 8.104367 3.763967 9.682222 1.398494 7.991893 28 C 9.983141 4.400942 12.126402 2.417226 10.079469 29 C 9.272599 4.943520 10.907278 2.417659 8.979580 30 C 10.153707 5.204282 12.074606 2.792577 9.980227 31 C 11.406181 6.607972 13.338695 4.219634 11.089594 32 H 4.768569 4.223063 4.824138 5.677384 5.909250 33 H 3.240420 3.776885 6.089426 4.642013 3.879259 34 H 2.643291 4.396711 5.189316 5.919738 4.126105 35 H 6.313290 4.840972 5.711876 4.818383 6.491322 36 H 5.974600 5.788528 4.304079 6.340356 6.423947 37 H 6.864766 4.694049 5.912774 5.331811 7.509857 38 H 3.744701 5.587411 5.047728 5.585459 3.223567 39 H 4.672184 7.181953 3.363874 7.314764 4.223450 40 H 4.584978 8.497379 2.156069 9.953544 5.815333 41 H 5.640009 9.352902 2.136454 9.738871 5.285546 42 H 1.077141 6.814442 4.892899 8.220881 3.142381 43 H 7.503666 1.076251 9.764926 2.938961 8.436307 44 H 3.126614 8.501058 5.733566 8.715814 1.076988 45 H 9.008636 2.724177 11.278828 2.156086 9.527894 46 H 7.515226 4.023431 8.777868 2.138731 7.299213 47 H 10.822129 5.060444 13.114495 3.397066 10.976558 48 H 9.635634 5.881500 11.055417 3.397676 9.127190 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695712 4.976479 6.799528 6.207599 7.024772 34 H 6.917451 6.425249 8.151044 7.736707 8.517257 35 H 6.166103 4.570981 7.090867 5.751037 6.917362 36 H 7.647261 6.265176 8.686718 7.492938 8.623365 37 H 6.512472 5.468172 7.586728 6.707489 7.675706 38 H 6.887038 5.273187 7.747542 6.349468 7.517192 39 H 8.693801 6.914007 9.572504 7.983096 9.260646 40 H 11.119433 10.200984 12.348086 11.524666 12.538537 41 H 11.113132 9.380814 12.035427 10.449415 11.737685 42 H 9.182986 8.602496 10.339674 9.826349 10.637053 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819658 8.462145 10.591195 9.341058 10.375154 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341726 3.322684 0.000000 34 H 9.886198 2.565254 1.773228 0.000000 35 H 8.152846 3.051509 4.234167 4.681991 0.000000 36 H 9.892023 2.505136 4.715655 4.516773 1.771068 37 H 8.973441 2.479929 4.891426 4.823017 1.768440 38 H 8.687986 4.021713 2.538027 3.479886 3.448040 39 H 10.405959 4.269855 4.487347 4.652022 3.446320 40 H 13.891121 4.515132 6.118417 4.702039 6.468378 41 H 12.874677 5.757677 6.553065 6.206235 5.492552 42 H 11.935942 4.685965 3.633570 2.541752 6.704946 43 H 6.618128 5.157119 4.593349 5.157134 5.899029 44 H 11.396493 6.843621 4.766000 5.174036 7.100778 45 H 4.570972 6.836607 5.865849 6.895586 6.650213 46 H 4.586522 5.539876 4.524846 5.958689 3.686552 47 H 2.666467 8.938910 7.668180 8.969827 8.116809 48 H 2.667199 8.010820 6.718749 8.293270 5.949862 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789101 0.000000 39 H 3.046411 4.599159 2.390656 0.000000 40 H 4.994813 6.192374 5.970175 4.938495 0.000000 41 H 4.430767 6.196508 4.715914 2.495081 4.285203 42 H 6.209646 6.989640 4.556366 5.338333 4.225034 43 H 6.830799 5.667518 6.562438 8.233633 9.334849 44 H 7.100689 8.264437 3.741260 4.581384 6.583571 45 H 7.981682 6.759173 7.385357 9.195621 11.159103 46 H 5.409167 4.819031 4.404671 5.906514 9.444261 47 H 9.681141 8.514744 8.760340 10.623425 13.249251 48 H 7.714051 7.088329 6.465683 7.962734 11.861756 41 42 43 44 45 41 H 0.000000 42 H 6.128607 0.000000 43 H 10.391719 7.460996 0.000000 44 H 5.482557 4.154860 9.288149 0.000000 45 H 11.553778 9.165594 2.252286 10.218988 0.000000 46 H 8.366585 8.073564 4.772864 7.742006 4.281010 47 H 13.082166 11.133671 4.696172 11.496047 2.449883 48 H 10.389576 10.275601 6.323406 9.379094 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952640460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2554399882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2376 715. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000672 -0.000003354 -0.000001955 2 9 0.000000355 -0.000003658 -0.000001166 3 9 0.000000338 -0.000000279 -0.000000857 4 8 -0.000000160 0.000001291 0.000000677 5 7 -0.000000858 -0.000001821 0.000003171 6 7 0.000000308 0.000000249 -0.000001476 7 7 -0.000000832 -0.000000374 0.000003958 8 7 -0.000001225 -0.000002700 0.000005333 9 7 -0.000000361 0.000005379 0.000000895 10 6 0.000000182 -0.000000161 -0.000000256 11 6 0.000000447 -0.000000734 -0.000001962 12 6 -0.000000313 -0.000001857 0.000001328 13 6 -0.000000031 -0.000000405 -0.000000057 14 6 0.000000790 0.000000997 -0.000003374 15 6 0.000000486 -0.000001097 -0.000001855 16 6 0.000000141 -0.000002061 -0.000000708 17 6 -0.000000055 0.000001345 -0.000000114 18 6 0.000000255 -0.000000628 -0.000001293 19 6 0.000000585 -0.000001992 -0.000000854 20 6 0.000000040 0.000001404 -0.000000269 21 6 -0.000000889 -0.000003062 0.000003734 22 6 0.000000451 -0.000002527 -0.000001602 23 6 -0.000000082 -0.000000356 -0.000000778 24 6 0.000000236 0.000000714 -0.000000809 25 6 -0.000001297 -0.000000510 0.000005306 26 6 0.000000168 0.000000011 -0.000000735 27 6 0.000000084 0.000002618 -0.000000490 28 6 0.000000137 0.000001226 -0.000000275 29 6 -0.000000282 0.000003804 -0.000000005 30 6 -0.000000201 0.000003101 0.000000036 31 6 -0.000000194 0.000004529 0.000000445 32 1 0.000000675 -0.000001947 -0.000002601 33 1 -0.000000368 -0.000001696 0.000001760 34 1 -0.000000068 -0.000003401 0.000000704 35 1 0.000000624 0.000002304 -0.000002735 36 1 0.000000836 0.000001360 -0.000003423 37 1 0.000001122 0.000000755 -0.000004672 38 1 -0.000000561 0.000001462 0.000001953 39 1 -0.000000146 0.000002664 0.000000334 40 1 0.000000401 -0.000003341 -0.000001373 41 1 -0.000000070 0.000002700 -0.000000065 42 1 -0.000000526 -0.000004521 0.000002936 43 1 0.000000509 -0.000003483 -0.000001611 44 1 -0.000001556 0.000000368 0.000006334 45 1 0.000000350 -0.000001428 -0.000001227 46 1 0.000000024 0.000003102 -0.000000342 47 1 0.000000107 0.000000723 -0.000000400 48 1 -0.000000249 0.000005289 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000001937 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 0.000000064 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= 2.64D-11 DEPred=-5.54D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-7.63482039D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007045 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D5 -2.88132 0.00000 0.00000 -0.00001 -0.00001 -2.88133 D6 -0.80444 -0.00000 0.00000 -0.00000 -0.00000 -0.80445 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31889 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02609 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00001 0.00001 1.06096 D12 3.12926 -0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96713 -0.00000 0.00000 0.00001 0.00001 1.96713 D14 -2.24148 0.00000 0.00000 0.00001 0.00001 -2.24147 D15 -0.17317 -0.00000 0.00000 0.00001 0.00001 -0.17317 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 -0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 0.00000 0.00000 3.13003 D22 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 0.00000 -0.00001 -0.00001 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 0.00000 -0.00001 -0.00001 -2.97828 D34 -0.82584 -0.00000 0.00000 -0.00001 -0.00001 -0.82584 D35 1.22413 -0.00000 0.00000 -0.00001 -0.00001 1.22413 D36 1.17781 0.00000 0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26326 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03715 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10527 D50 1.18708 -0.00000 0.00000 -0.00001 -0.00001 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95370 D52 -0.93404 0.00000 0.00000 -0.00001 -0.00001 -0.93405 D53 2.20838 0.00000 0.00000 -0.00001 -0.00001 2.20838 D54 1.12746 -0.00000 0.00000 0.00001 0.00001 1.12748 D55 -0.97146 -0.00000 0.00000 0.00001 0.00001 -0.97145 D56 -3.06655 -0.00000 0.00000 0.00001 0.00001 -3.06654 D57 -1.03908 0.00000 0.00000 0.00001 0.00001 -1.03906 D58 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13799 D59 1.05009 0.00000 0.00000 0.00001 0.00001 1.05010 D60 -3.11159 -0.00000 0.00000 0.00001 0.00001 -3.11158 D61 1.07267 -0.00000 0.00000 0.00001 0.00001 1.07268 D62 -1.02243 -0.00000 0.00000 0.00001 0.00001 -1.02242 D63 1.84895 -0.00000 0.00000 -0.00003 -0.00003 1.84892 D64 -1.28493 -0.00000 0.00000 -0.00003 -0.00003 -1.28496 D65 -2.27319 -0.00000 0.00000 -0.00003 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3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00001 -0.00001 -3.13778 D87 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05218 -0.00000 0.00000 -0.00008 -0.00008 -3.05226 D90 0.08931 -0.00000 0.00000 -0.00008 -0.00008 0.08923 D91 0.09315 -0.00000 0.00000 -0.00008 -0.00008 0.09307 D92 -3.04854 -0.00000 0.00000 -0.00009 -0.00009 -3.04863 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00001 -0.00001 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13165 -0.00000 0.00000 -0.00001 -0.00001 -3.13166 D105 3.13960 0.00000 0.00000 0.00001 0.00001 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00001 0.00001 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.523787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575561 2.602844 2 9 0 -3.555523 -0.939229 1.736253 3 9 0 -6.925951 -0.954107 -1.501497 4 8 0 -0.782207 0.310165 -1.217499 5 7 0 -2.177690 1.986195 0.806257 6 7 0 1.561680 -1.046279 0.238704 7 7 0 -1.968607 2.726236 -0.303358 8 7 0 -3.789768 3.459409 0.799864 9 7 0 8.652838 0.785318 -1.743784 10 6 0 -1.501969 -0.187006 -0.117405 11 6 0 -0.865039 -1.549559 0.272164 12 6 0 -1.372012 0.812385 1.051580 13 6 0 -2.968246 -0.396560 -0.486174 14 6 0 -0.773312 -2.476889 -0.936311 15 6 0 0.490035 -1.368804 0.889336 16 6 0 -3.929121 -0.765164 0.447846 17 6 0 -3.408110 -0.224591 -1.795767 18 6 0 2.654001 -0.937587 1.067519 19 6 0 -5.261118 -0.958838 0.142337 20 6 0 -4.735911 -0.409034 -2.155713 21 6 0 -3.272596 2.426750 1.439602 22 6 0 2.394063 -1.187694 2.387594 23 6 0 -5.639504 -0.773216 -1.175274 24 6 0 3.949919 -0.572970 0.485795 25 6 0 -2.960343 3.596863 -0.258762 26 6 0 5.119905 -0.547917 1.251946 27 6 0 4.023296 -0.240741 -0.870681 28 6 0 6.329639 -0.198238 0.684515 29 6 0 5.228567 0.109655 -1.449187 30 6 0 6.390565 0.133333 -0.673028 31 6 0 7.638663 0.493230 -1.263974 32 1 0 -1.521592 -1.989181 1.023941 33 1 0 -0.327909 1.109806 1.131740 34 1 0 -1.694888 0.379513 1.993351 35 1 0 -0.095299 -2.053715 -1.672952 36 1 0 -1.753089 -2.610016 -1.391986 37 1 0 -0.396268 -3.451801 -0.632686 38 1 0 -1.016363 1.248842 -1.307177 39 1 0 -2.679271 0.054749 -2.541708 40 1 0 -5.972490 -1.239984 0.903158 41 1 0 -5.070486 -0.274764 -3.173324 42 1 0 -3.641648 1.975366 2.345298 43 1 0 3.068413 -1.165596 3.226093 44 1 0 -3.080757 4.355188 -1.013975 45 1 0 5.090439 -0.809530 2.300172 46 1 0 3.118819 -0.260930 -1.459988 47 1 0 7.229053 -0.182675 1.282673 48 1 0 5.277316 0.365988 -2.497589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429456 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524664 4.239919 6.278903 0.000000 5 N 4.943212 3.364732 6.042937 2.975237 0.000000 6 N 2.557741 5.332905 8.664679 3.074780 4.847773 7 N 5.856279 4.484857 6.289333 2.842639 1.350045 8 N 7.009551 4.503300 5.883114 4.799262 2.183849 9 N 9.330413 12.811276 15.677467 9.461650 11.191298 10 C 3.789574 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123262 6.343113 2.384225 3.809181 12 C 3.546200 2.881779 6.362777 2.397668 1.444689 13 C 4.969316 2.361899 4.123732 2.411029 2.823628 14 C 3.953807 4.153035 6.363432 2.801216 4.992789 15 C 1.744156 4.155519 7.802878 2.979310 4.287152 16 C 5.207227 1.352726 3.580032 3.719243 3.281149 17 C 6.196124 3.606606 3.604718 2.741482 3.629330 18 C 2.534165 6.245430 9.918447 4.311115 5.653494 19 C 6.516560 2.334525 2.339632 4.849759 4.315268 20 C 7.348904 4.101441 2.349761 4.126654 4.588560 21 C 5.786570 3.390850 5.781631 4.212144 1.339416 22 C 1.711089 5.990288 10.101596 5.032789 5.785769 23 C 7.458875 3.584344 1.339436 4.976830 4.850255 24 C 3.972557 7.617706 11.062511 5.106286 6.648279 25 C 6.974683 4.991037 6.162935 4.057812 2.083522 26 C 4.695918 8.697743 12.363215 6.455183 7.737910 27 C 4.961600 8.045029 10.990579 4.849396 6.798793 28 C 6.066680 9.968533 13.455878 7.379328 8.784146 29 C 6.276378 9.402522 12.201091 6.018579 7.966246 30 C 6.750103 10.289786 13.386504 7.195580 8.890240 31 C 8.173335 11.677461 14.638278 8.422988 10.142760 32 H 2.790248 2.397220 6.054445 3.295107 4.035029 33 H 3.243290 3.870591 7.397826 2.522843 2.072603 34 H 3.182712 2.295026 6.430905 3.338765 2.055168 35 H 4.383064 4.983764 6.920718 2.503439 5.177229 36 H 4.821992 3.978213 5.432544 3.082290 5.112506 37 H 3.909397 4.680362 7.044861 3.826662 5.900493 38 H 5.133762 4.527412 6.309831 0.971590 2.521701 39 H 6.389509 4.478477 4.487106 2.327578 3.897555 40 H 6.933891 2.574146 2.602533 5.817145 4.981779 41 H 8.296690 5.180789 2.588293 4.749393 5.414543 42 H 5.646873 2.978795 5.845194 4.862389 2.124133 43 H 2.443595 6.793187 11.058125 6.062231 6.581108 44 H 7.928721 5.984982 6.573569 4.656927 3.121042 45 H 4.426276 8.665304 12.604254 6.936548 7.929285 46 H 4.887395 7.431210 10.068744 3.950057 6.183724 47 H 6.765476 10.820591 14.446828 8.406785 9.665287 48 H 7.096330 9.881703 12.314811 6.193510 8.313699 6 7 8 9 10 6 N 0.000000 7 N 5.195058 0.000000 8 N 7.018127 2.251947 0.000000 9 N 7.587458 10.892983 12.978418 0.000000 10 C 3.201735 2.956232 4.401334 10.330084 0.000000 11 C 2.478583 4.453258 5.824282 10.005282 1.553703 12 C 3.566785 2.419629 3.593832 10.407325 1.543437 13 C 4.633337 3.283984 4.146961 11.748532 1.526392 14 C 2.979847 5.376046 6.881347 10.007312 2.538723 15 C 1.294515 4.923087 6.452623 8.843354 2.525520 16 C 5.501968 4.074038 4.241503 12.865182 2.558288 17 C 5.432592 3.606498 4.522700 12.103267 2.540017 18 C 1.375469 6.055692 7.805598 6.845281 4.386286 19 C 6.824039 4.961758 4.702990 14.149124 3.846348 20 C 6.767493 4.573741 4.959383 13.448226 3.829149 21 C 6.072423 2.197268 1.320270 12.451676 3.520101 22 C 2.308807 6.449260 7.896595 7.754568 4.738719 23 C 7.343769 5.146055 5.023724 14.388303 4.310676 24 C 2.447195 6.821765 8.732781 5.378979 5.498719 25 C 6.500379 1.320424 1.351861 12.040600 4.057647 26 C 3.733094 7.961536 9.779842 4.820117 6.771602 27 C 2.817655 6.710269 8.804873 4.821594 5.576636 28 C 4.863266 8.853775 10.760766 3.501609 7.872566 29 C 4.198955 7.743303 9.879749 3.502704 6.867443 30 C 5.053798 8.759884 10.810706 2.586403 7.918550 31 C 6.446538 9.910032 11.986103 1.159346 9.237343 32 H 3.318468 4.919014 5.906095 10.903081 2.133281 33 H 3.002793 2.713713 4.197051 9.435451 2.149535 34 H 3.964455 3.294982 3.911354 11.009372 2.193958 35 H 2.723037 5.313473 7.082263 9.197555 2.807677 36 H 4.011498 5.450426 6.766845 10.951501 2.749290 37 H 3.221710 6.383482 7.831530 10.053558 3.485251 38 H 3.782015 2.024133 4.125288 9.690146 1.926923 39 H 5.189279 3.556978 4.898062 11.383634 2.705870 40 H 7.565893 5.763476 5.182590 15.000278 4.704876 41 H 7.498186 5.183084 5.600939 13.838244 4.699006 42 H 6.375163 3.221530 2.147717 13.011195 3.913947 43 H 3.347980 7.278389 8.620434 7.726030 5.746738 44 H 7.231685 2.096506 2.143625 12.286327 4.891619 45 H 4.093635 8.313251 9.966586 5.620303 7.049260 46 H 2.434545 6.011893 8.165563 5.639197 4.812450 47 H 5.827075 9.776206 11.615175 3.481898 8.842567 48 H 4.825738 7.930248 10.131854 3.483993 7.206233 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524717 0.000000 14 C 1.526030 3.889663 3.057471 0.000000 15 C 1.499933 2.872478 3.846686 2.481307 0.000000 16 C 3.167765 3.064630 1.389799 3.847730 4.481989 17 C 3.535405 3.650808 1.392152 3.571229 4.869757 18 C 3.659336 4.389925 5.858015 4.258082 2.213695 19 C 4.437490 4.369107 2.443040 4.858844 5.813935 20 C 4.709462 4.805664 2.431492 4.633051 6.124051 21 C 4.792732 2.523679 3.431082 5.994753 5.372747 22 C 3.902273 4.468621 6.135046 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161340 6.495274 24 C 4.917640 5.528316 6.988337 5.287363 3.573093 25 C 5.581921 3.463106 3.999901 6.490966 6.154761 26 C 6.146773 6.635930 8.274186 6.575668 4.716041 27 C 5.187959 5.823531 7.003841 5.292647 4.105377 28 C 7.332087 7.776345 9.373394 7.633560 5.959292 29 C 6.545844 7.093329 8.268700 6.555593 5.487096 30 C 7.507949 7.980789 9.375663 7.629135 6.285989 31 C 8.879508 9.308916 10.672545 8.926942 7.694596 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845980 1.088594 3.443569 4.164085 2.621316 34 H 2.715226 1.085615 2.893403 4.194193 3.008213 35 H 2.151778 4.155430 3.522560 1.086930 2.716070 36 H 2.163931 4.222448 2.682628 1.088726 3.431711 37 H 2.158014 4.687442 3.996378 1.088487 2.727813 38 H 3.216872 2.425019 2.681649 3.752025 3.734431 39 H 3.712562 3.898032 2.124242 3.552347 4.882936 40 H 5.155584 5.039706 3.415712 5.651993 6.463823 41 H 5.584109 5.719302 3.413945 5.321587 6.972914 42 H 4.942928 2.859629 3.754562 6.230481 5.511270 43 H 4.934082 5.325250 7.128365 5.814116 3.485650 44 H 6.436582 4.442721 4.782294 7.211630 7.009795 45 H 6.334681 6.778855 8.536784 6.902064 4.844272 46 H 4.531229 5.256191 6.165961 4.509256 3.695567 47 H 8.270660 8.661517 10.351786 8.615402 6.853902 48 H 7.004954 7.550460 8.521536 6.865103 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742104 0.000000 19 C 1.380240 2.780109 7.969036 0.000000 20 C 2.748865 1.388033 8.079567 2.420570 0.000000 21 C 3.406306 4.185163 6.825084 4.135133 4.807209 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592984 1.383376 1.382161 24 C 7.881475 7.711517 1.466544 9.225512 9.080093 25 C 4.523837 4.143234 7.337650 5.119459 4.774755 26 C 9.087279 9.062016 2.503306 10.448241 10.429216 27 C 8.078023 7.488781 2.473294 9.367081 8.854566 28 C 10.277138 10.048694 3.768773 11.628333 11.426187 29 C 9.392938 8.650088 3.749522 10.663401 10.002952 30 C 10.419192 9.869280 4.258907 11.731129 11.237927 31 C 11.761271 11.082837 5.685944 13.057204 12.439428 32 H 2.761575 3.824066 4.306196 3.977799 4.789458 33 H 4.117274 4.454049 3.617697 5.440107 5.704797 34 H 2.947994 4.202082 4.637321 4.235025 5.204264 35 H 4.566874 3.786225 4.039130 5.583880 4.947051 36 H 3.394640 2.931278 5.316825 4.169749 3.784816 37 H 4.567999 4.564957 4.303035 5.521078 5.514576 38 H 3.952276 2.851347 4.887866 4.999289 4.159760 39 H 3.342426 1.079659 6.515754 3.859713 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402395 41 H 3.828326 2.159554 8.836956 3.390856 1.079584 42 H 3.345664 4.694973 7.053596 4.010645 5.209787 43 H 7.539527 8.249237 2.209788 8.884446 9.510189 44 H 5.392091 4.657546 8.076728 5.859172 5.171162 45 H 9.207906 9.452207 2.733508 10.575126 10.796873 46 H 7.318984 6.535661 2.657483 8.560249 7.886872 47 H 11.204511 11.073743 4.641905 12.566112 12.451269 48 H 9.732090 8.733726 4.614227 10.944541 10.048993 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762311 8.797955 0.000000 24 C 7.878629 2.532866 9.734284 0.000000 25 C 2.085930 7.652767 5.207254 8.105158 0.000000 26 C 8.906062 3.021461 11.032092 1.398743 9.206076 27 C 8.104502 3.763971 9.682253 1.398495 7.992050 28 C 9.983168 4.400939 12.126410 2.417226 10.079500 29 C 9.272746 4.943523 10.907312 2.417659 8.979754 30 C 10.153800 5.204282 12.074628 2.792577 9.980337 31 C 11.406288 6.607971 13.338721 4.219634 11.089721 32 H 4.768567 4.223066 4.824139 5.677384 5.909248 33 H 3.240417 3.776878 6.089428 4.642068 3.879259 34 H 2.643290 4.396713 5.189313 5.919780 4.126103 35 H 6.313301 4.840965 5.711880 4.818359 6.491336 36 H 5.974597 5.788531 4.304071 6.340340 6.423940 37 H 6.864766 4.694062 5.912762 5.331792 7.509858 38 H 3.744710 5.587401 5.047727 5.585491 3.223575 39 H 4.672179 7.181950 3.363874 7.314778 4.223437 40 H 4.584991 8.497381 2.156068 9.953557 5.815340 41 H 5.640007 9.352900 2.136455 9.738880 5.285535 42 H 1.077141 6.814437 4.892909 8.220928 3.142381 43 H 7.503659 1.076251 9.764927 2.938961 8.436297 44 H 3.126614 8.501051 5.733562 8.715874 1.076988 45 H 9.008577 2.724169 11.278818 2.156087 9.527829 46 H 7.515413 4.023438 8.777911 2.138731 7.299433 47 H 10.822124 5.060439 13.114496 3.397067 10.976553 48 H 9.635830 5.881504 11.055464 3.397677 9.127427 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799906 6.114934 8.060057 7.489067 8.365823 33 H 5.695715 4.976610 6.799554 6.207730 7.024855 34 H 6.917457 6.425342 8.151066 7.736803 8.517319 35 H 6.166101 4.570923 7.090858 5.750981 6.917330 36 H 7.647266 6.265129 8.686715 7.492890 8.623338 37 H 6.512491 5.468098 7.586733 6.707414 7.675670 38 H 6.887034 5.273287 7.747556 6.349572 7.517253 39 H 8.693800 6.914047 9.572512 7.983140 9.260673 40 H 11.119435 10.201016 12.348094 11.524701 12.538560 41 H 11.113132 9.380842 12.035433 10.449446 11.737705 42 H 9.182984 8.602617 10.339697 9.826481 10.637137 43 H 2.913315 4.307054 4.246293 5.305730 5.284606 44 H 9.819658 8.462308 10.591228 9.341243 10.375270 45 H 1.080781 3.393615 2.125946 3.862859 3.379236 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341815 3.322683 0.000000 34 H 9.886267 2.565248 1.773227 0.000000 35 H 8.152813 3.051509 4.234178 4.681993 0.000000 36 H 9.891993 2.505140 4.715656 4.516767 1.771068 37 H 8.973400 2.479924 4.891435 4.823013 1.768440 38 H 8.688055 4.021711 2.538034 3.479888 3.448048 39 H 10.405990 4.269862 4.487345 4.652015 3.446341 40 H 13.891147 4.515127 6.118419 4.702039 6.468375 41 H 12.874700 5.757682 6.553064 6.206229 5.492565 42 H 11.936038 4.685964 3.633564 2.541750 6.704955 43 H 6.618126 5.157122 4.593340 5.157135 5.899022 44 H 11.396630 6.843618 4.766001 5.174035 7.100792 45 H 4.570970 6.836615 5.865798 6.895551 6.650232 46 H 4.586520 5.539871 4.525031 5.958816 3.686459 47 H 2.666466 8.938915 7.668178 8.969829 8.116812 48 H 2.667200 8.010815 6.718917 8.293392 5.949788 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929472 4.789102 0.000000 39 H 3.046416 4.599170 2.390646 0.000000 40 H 4.994799 6.192350 5.970178 4.938494 0.000000 41 H 4.430767 6.196509 4.715909 2.495081 4.285203 42 H 6.209644 6.989637 4.556373 5.338330 4.225052 43 H 6.830803 5.667532 6.562426 8.233628 9.334853 44 H 7.100681 8.264438 3.741266 4.581368 6.583576 45 H 7.981708 6.759231 7.385317 9.195607 11.159092 46 H 5.409096 4.818913 4.404826 5.906574 9.444305 47 H 9.681149 8.514769 8.760334 10.623424 13.249251 48 H 7.713984 7.088225 6.465827 7.962795 11.861803 41 42 43 44 45 41 H 0.000000 42 H 6.128609 0.000000 43 H 10.391717 7.460989 0.000000 44 H 5.482542 4.154861 9.288138 0.000000 45 H 11.553767 9.165535 2.252266 10.218920 0.000000 46 H 8.366626 8.073732 4.772873 7.742235 4.281011 47 H 13.082165 11.133663 4.696162 11.496041 2.449881 48 H 10.389620 10.275777 6.323412 9.379350 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896758 0.0622116 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2932615147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2534374731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2695 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000513 -0.000003495 -0.000002397 2 9 0.000000335 -0.000003667 -0.000000871 3 9 -0.000000025 -0.000000330 -0.000001034 4 8 -0.000000243 0.000001808 0.000000405 5 7 -0.000000846 -0.000001941 0.000003102 6 7 0.000000453 0.000000063 -0.000001241 7 7 -0.000001001 -0.000000030 0.000004025 8 7 -0.000001059 -0.000002198 0.000005136 9 7 -0.000000622 0.000005495 0.000000929 10 6 -0.000000305 -0.000000823 0.000000364 11 6 0.000000585 -0.000000613 -0.000002122 12 6 -0.000000130 -0.000002230 0.000001397 13 6 0.000000267 -0.000000244 -0.000000714 14 6 0.000000778 0.000001152 -0.000003115 15 6 0.000000549 -0.000000996 -0.000001630 16 6 0.000000497 -0.000001854 -0.000000710 17 6 0.000000076 0.000001358 0.000000133 18 6 0.000000388 -0.000000461 -0.000001354 19 6 -0.000000255 -0.000002100 -0.000001246 20 6 -0.000000043 0.000001352 -0.000000227 21 6 -0.000000567 -0.000003357 0.000003449 22 6 0.000000452 -0.000002550 -0.000001529 23 6 0.000000713 -0.000000223 -0.000000435 24 6 0.000000141 0.000000653 -0.000000975 25 6 -0.000001411 -0.000000850 0.000005206 26 6 0.000000223 0.000000027 -0.000001026 27 6 -0.000000111 0.000002576 -0.000000079 28 6 -0.000000147 0.000001227 -0.000000533 29 6 0.000000079 0.000003846 0.000000242 30 6 -0.000000189 0.000003228 0.000000056 31 6 0.000000160 0.000004296 0.000000431 32 1 0.000000745 -0.000002012 -0.000002513 33 1 -0.000000341 -0.000001721 0.000001584 34 1 -0.000000118 -0.000003347 0.000000833 35 1 0.000000550 0.000002336 -0.000002718 36 1 0.000000736 0.000001303 -0.000003493 37 1 0.000001156 0.000000739 -0.000004703 38 1 -0.000000425 0.000001500 0.000001907 39 1 -0.000000176 0.000002590 0.000000316 40 1 0.000000521 -0.000003334 -0.000001296 41 1 -0.000000096 0.000002693 0.000000049 42 1 -0.000000766 -0.000004519 0.000003151 43 1 0.000000503 -0.000003417 -0.000001638 44 1 -0.000001648 0.000000391 0.000006417 45 1 0.000000326 -0.000001498 -0.000001149 46 1 -0.000000064 0.000003123 -0.000000376 47 1 0.000000107 0.000000702 -0.000000428 48 1 -0.000000264 0.000005353 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001943 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 0.000000090 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= 6.37D-12 DEPred=-4.52D-11 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-9.25511597D-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: 0.57690 0.42310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002913 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 -0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 -0.00000 0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 -0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 -0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 -0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 -0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 -0.00000 0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 -0.00000 0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 -0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 -0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 -0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 -0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 0.00000 2.09276 A4 1.91234 -0.00000 -0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 -0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 -0.00000 0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 -0.00000 0.00000 1.78990 A8 1.79122 0.00000 -0.00000 0.00000 0.00000 1.79122 A9 1.87185 0.00000 0.00000 0.00000 0.00000 1.87185 A10 1.89721 -0.00000 -0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 -0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 -0.00000 0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 -0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 -0.00000 0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 -0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 -0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 -0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 -0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 -0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 -0.00000 -0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 -0.00000 0.00000 1.89830 A35 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 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1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 -0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 -0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12506 A64 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 -0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 0.00000 2.07557 A72 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A73 2.07260 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3.13980 -0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 0.00000 0.00082 D122 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 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 0.000029 0.000004 NO Predicted change in Energy=-2.256474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575587 2.602845 2 9 0 -3.555523 -0.939207 1.736261 3 9 0 -6.925955 -0.954093 -1.501486 4 8 0 -0.782204 0.310144 -1.217505 5 7 0 -2.177672 1.986194 0.806241 6 7 0 1.561676 -1.046287 0.238708 7 7 0 -1.968584 2.726228 -0.303378 8 7 0 -3.789741 3.459417 0.799838 9 7 0 8.652817 0.785371 -1.743778 10 6 0 -1.501967 -0.187017 -0.117406 11 6 0 -0.865043 -1.549570 0.272170 12 6 0 -1.372001 0.812381 1.051571 13 6 0 -2.968245 -0.396564 -0.486173 14 6 0 -0.773322 -2.476908 -0.936300 15 6 0 0.490032 -1.368817 0.889340 16 6 0 -3.929121 -0.765152 0.447852 17 6 0 -3.408109 -0.224605 -1.795767 18 6 0 2.653998 -0.937598 1.067523 19 6 0 -5.261121 -0.958820 0.142347 20 6 0 -4.735912 -0.409043 -2.155709 21 6 0 -3.272577 2.426759 1.439581 22 6 0 2.394062 -1.187715 2.387596 23 6 0 -5.639506 -0.773208 -1.175265 24 6 0 3.949913 -0.572971 0.485799 25 6 0 -2.960315 3.596860 -0.258788 26 6 0 5.119906 -0.547953 1.251939 27 6 0 4.023278 -0.240694 -0.870665 28 6 0 6.329637 -0.198261 0.684508 29 6 0 5.228546 0.109715 -1.449171 30 6 0 6.390552 0.133359 -0.673023 31 6 0 7.638646 0.493269 -1.263969 32 1 0 -1.521597 -1.989185 1.023950 33 1 0 -0.327895 1.109796 1.131725 34 1 0 -1.694876 0.379519 1.993347 35 1 0 -0.095314 -2.053737 -1.672947 36 1 0 -1.753102 -2.610040 -1.391967 37 1 0 -0.396274 -3.451818 -0.632671 38 1 0 -1.016353 1.248823 -1.307187 39 1 0 -2.679269 0.054722 -2.541711 40 1 0 -5.972493 -1.239954 0.903172 41 1 0 -5.070488 -0.274780 -3.173320 42 1 0 -3.641634 1.975382 2.345280 43 1 0 3.068412 -1.165617 3.226095 44 1 0 -3.080724 4.355182 -1.014006 45 1 0 5.090449 -0.809607 2.300156 46 1 0 3.118795 -0.260856 -1.459964 47 1 0 7.229057 -0.182727 1.282659 48 1 0 5.277286 0.366086 -2.497564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719017 4.673653 0.000000 4 O 4.524672 4.239919 6.278902 0.000000 5 N 4.943226 3.364727 6.042937 2.975235 0.000000 6 N 2.557740 5.332903 8.664678 3.074774 4.847757 7 N 5.856293 4.484855 6.289337 2.842637 1.350046 8 N 7.009566 4.503292 5.883111 4.799257 2.183849 9 N 9.330413 12.811261 15.677454 9.461629 11.191249 10 C 3.789581 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546212 2.881776 6.362777 2.397667 1.444690 13 C 4.969320 2.361899 4.123732 2.411028 2.823628 14 C 3.953800 4.153041 6.363434 2.801217 4.992787 15 C 1.744155 4.155521 7.802878 2.979311 4.287149 16 C 5.207231 1.352726 3.580032 3.719242 3.281146 17 C 6.196126 3.606606 3.604718 2.741481 3.629332 18 C 2.534165 6.245427 9.918446 4.311113 5.653482 19 C 6.516563 2.334526 2.339633 4.849759 4.315266 20 C 7.348906 4.101441 2.349760 4.126652 4.588562 21 C 5.786584 3.390841 5.781627 4.212140 1.339416 22 C 1.711089 5.990289 10.101596 5.032793 5.785770 23 C 7.458876 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617700 11.062506 5.106277 6.648255 25 C 6.974697 4.991032 6.162936 4.057808 2.083522 26 C 4.695919 8.697743 12.363214 6.455184 7.737906 27 C 4.961599 8.045012 10.990567 4.849369 6.798737 28 C 6.066681 9.968529 13.455875 7.379324 8.784131 29 C 6.276377 9.402504 12.201078 6.018551 7.966186 30 C 6.750103 10.289774 13.386495 7.195564 8.890201 31 C 8.173335 11.677448 14.638267 8.422970 10.142716 32 H 2.790244 2.397226 6.054447 3.295108 4.035030 33 H 3.243306 3.870589 7.397826 2.522840 2.072603 34 H 3.182723 2.295025 6.430907 3.338766 2.055168 35 H 4.383064 4.983766 6.920712 2.503434 5.177222 36 H 4.821984 3.978218 5.432547 3.082297 5.112509 37 H 3.909384 4.680374 7.044870 3.826660 5.900493 38 H 5.133771 4.527410 6.309832 0.971590 2.521697 39 H 6.389511 4.478478 4.487106 2.327577 3.897559 40 H 6.933894 2.574146 2.602535 5.817144 4.981776 41 H 8.296691 5.180788 2.588291 4.749392 5.414545 42 H 5.646889 2.978783 5.845186 4.862385 2.124133 43 H 2.443595 6.793187 11.058125 6.062235 6.581109 44 H 7.928735 5.984978 6.573572 4.656924 3.121043 45 H 4.426278 8.665311 12.604258 6.936558 7.929304 46 H 4.887392 7.431187 10.068728 3.950016 6.183646 47 H 6.765478 10.820591 14.446827 8.406786 9.665285 48 H 7.096328 9.881680 12.314793 6.193473 8.313620 6 7 8 9 10 6 N 0.000000 7 N 5.195042 0.000000 8 N 7.018112 2.251947 0.000000 9 N 7.587457 10.892926 12.978357 0.000000 10 C 3.201729 2.956233 4.401333 10.330066 0.000000 11 C 2.478584 4.453259 5.824281 10.005281 1.553703 12 C 3.566771 2.419630 3.593833 10.407290 1.543436 13 C 4.633333 3.283987 4.146959 11.748516 1.526391 14 C 2.979855 5.376046 6.881345 10.007326 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501966 4.074039 4.241498 12.865167 2.558287 17 C 5.432588 3.606505 4.522701 12.103251 2.540017 18 C 1.375469 6.055679 7.805586 6.845281 4.386282 19 C 6.824038 4.961759 4.702985 14.149111 3.846347 20 C 6.767490 4.573747 4.959382 13.448211 3.829148 21 C 6.072408 2.197268 1.320271 12.451624 3.520099 22 C 2.308807 6.449261 7.896596 7.754569 4.738721 23 C 7.343767 5.146058 5.023721 14.388290 4.310675 24 C 2.447194 6.821738 8.732755 5.378979 5.498710 25 C 6.500363 1.320424 1.351861 12.040536 4.057647 26 C 3.733092 7.961530 9.779838 4.820117 6.771601 27 C 2.817654 6.710205 8.804810 4.821593 5.576613 28 C 4.863264 8.853758 10.760749 3.501610 7.872561 29 C 4.198954 7.743233 9.879678 3.502704 6.867420 30 C 5.053797 8.759838 10.810659 2.586403 7.918535 31 C 6.446537 9.909980 11.986049 1.159346 9.237327 32 H 3.318468 4.919016 5.906095 10.903081 2.133281 33 H 3.002774 2.713712 4.197052 9.435410 2.149534 34 H 3.964443 3.294982 3.911355 11.009340 2.193959 35 H 2.723050 5.313466 7.082254 9.197573 2.807672 36 H 4.011505 5.450433 6.766847 10.951517 2.749293 37 H 3.221715 6.383482 7.831530 10.053575 3.485251 38 H 3.782004 2.024129 4.125283 9.690111 1.926924 39 H 5.189274 3.556987 4.898066 11.383616 2.705870 40 H 7.565891 5.763476 5.182583 15.000265 4.704876 41 H 7.498183 5.183091 5.600940 13.838230 4.699006 42 H 6.375151 3.221530 2.147717 13.011150 3.913945 43 H 3.347980 7.278390 8.620437 7.726032 5.746740 44 H 7.231669 2.096506 2.143625 12.286257 4.891619 45 H 4.093632 8.313270 9.966609 5.620304 7.049267 46 H 2.434545 6.011804 8.165477 5.639197 4.812417 47 H 5.827073 9.776202 11.615173 3.481900 8.842566 48 H 4.825738 7.930155 10.131759 3.483992 7.206202 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872475 3.846686 2.481308 0.000000 16 C 3.167768 3.064629 1.389799 3.847734 4.481990 17 C 3.535404 3.650809 1.392152 3.571226 4.869756 18 C 3.659336 4.389914 5.858012 4.258086 2.213695 19 C 4.437493 4.369107 2.443041 4.858848 5.813936 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792730 2.523679 3.431079 5.994750 5.372745 22 C 3.902273 4.468622 6.135047 4.768923 2.429588 23 C 5.049090 5.067987 2.784303 5.161342 6.495274 24 C 4.917640 5.528297 6.988330 5.287371 3.573093 25 C 5.581920 3.463106 3.999901 6.490965 6.154758 26 C 6.146772 6.635926 8.274185 6.575667 4.716040 27 C 5.187958 5.823487 7.003822 5.292668 4.105376 28 C 7.332086 7.776333 9.373389 7.633563 5.959291 29 C 6.545844 7.093283 8.268680 6.555614 5.487095 30 C 7.507949 7.980759 9.375650 7.629148 6.285988 31 C 8.879507 9.308884 10.672531 8.926955 7.694595 32 H 1.090641 2.805693 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008211 35 H 2.151777 4.155426 3.522554 1.086930 2.716075 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996382 1.088487 2.727810 38 H 3.216873 2.425017 2.681650 3.752026 3.734431 39 H 3.712559 3.898035 2.124242 3.552341 4.882934 40 H 5.155586 5.039705 3.415712 5.651998 6.463824 41 H 5.584108 5.719303 3.413945 5.321584 6.972913 42 H 4.942927 2.859630 3.754558 6.230478 5.511269 43 H 4.934082 5.325251 7.128366 5.814115 3.485650 44 H 6.436582 4.442722 4.782296 7.211629 7.009793 45 H 6.334679 6.778869 8.536790 6.902054 4.844270 46 H 4.531229 5.256129 6.165934 4.509289 3.695566 47 H 8.270659 8.661515 10.351785 8.615400 6.853901 48 H 7.004954 7.550401 8.521509 6.865131 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614467 6.742101 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079564 2.420570 0.000000 21 C 3.406299 4.185162 6.825072 4.135126 4.807206 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711510 1.466544 9.225507 9.080087 25 C 4.523834 4.143238 7.337637 5.119457 4.774758 26 C 9.087278 9.062015 2.503306 10.448241 10.429214 27 C 8.078007 7.488764 2.473293 9.367068 8.854552 28 C 10.277134 10.048689 3.768772 11.628330 11.426182 29 C 9.392921 8.650070 3.749522 10.663386 10.002936 30 C 10.419181 9.869268 4.258907 11.731119 11.237916 31 C 11.761258 11.082822 5.685944 13.057193 12.439416 32 H 2.761579 3.824065 4.306196 3.977803 4.789457 33 H 4.117273 4.454048 3.617683 5.440106 5.704796 34 H 2.947995 4.202085 4.637311 4.235027 5.204267 35 H 4.566872 3.786214 4.039141 5.583878 4.947042 36 H 3.394644 2.931280 5.316830 4.169754 3.784818 37 H 4.568009 4.564958 4.303036 5.521089 5.514578 38 H 3.952275 2.851350 4.887859 4.999289 4.159763 39 H 3.342426 1.079659 6.515750 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345654 4.694970 7.053587 4.010635 5.209781 43 H 7.539527 8.249237 2.209788 8.884446 9.510189 44 H 5.392089 4.657551 8.076715 5.859172 5.171168 45 H 9.207912 9.452211 2.733507 10.575131 10.796877 46 H 7.318961 6.535637 2.657482 8.560230 7.886852 47 H 11.204510 11.073741 4.641905 12.566112 12.451268 48 H 9.732066 8.733701 4.614226 10.944521 10.048972 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762307 8.797955 0.000000 24 C 7.878606 2.532867 9.734279 0.000000 25 C 2.085930 7.652768 5.207254 8.105131 0.000000 26 C 8.906059 3.021463 11.032090 1.398743 9.206071 27 C 8.104446 3.763969 9.682239 1.398494 7.991983 28 C 9.983155 4.400941 12.126406 2.417226 10.079482 29 C 9.272684 4.943522 10.907297 2.417659 8.979679 30 C 10.153760 5.204282 12.074618 2.792578 9.980288 31 C 11.406242 6.607972 13.338709 4.219634 11.089664 32 H 4.768567 4.223064 4.824140 5.677384 5.909249 33 H 3.240419 3.776880 6.089427 4.642043 3.879259 34 H 2.643291 4.396711 5.189315 5.919762 4.126104 35 H 6.313293 4.840971 5.711874 4.818373 6.491327 36 H 5.974597 5.788530 4.304074 6.340349 6.423945 37 H 6.864766 4.694055 5.912769 5.331799 7.509857 38 H 3.744705 5.587403 5.047728 5.585475 3.223570 39 H 4.672180 7.181950 3.363874 7.314770 4.223443 40 H 4.584982 8.497381 2.156068 9.953552 5.815337 41 H 5.640005 9.352900 2.136455 9.738875 5.285540 42 H 1.077141 6.814440 4.892900 8.220909 3.142381 43 H 7.503661 1.076251 9.764927 2.938961 8.436299 44 H 3.126614 8.501052 5.733564 8.715845 1.076988 45 H 9.008599 2.724172 11.278822 2.156087 9.527851 46 H 7.515336 4.023435 8.777893 2.138731 7.299341 47 H 10.822123 5.060441 13.114495 3.397067 10.976549 48 H 9.635748 5.881503 11.055444 3.397677 9.127327 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799904 6.114935 8.060056 7.489068 8.365824 33 H 5.695711 4.976555 6.799541 6.207675 7.024818 34 H 6.917453 6.425303 8.151055 7.736763 8.517292 35 H 6.166107 4.570950 7.090867 5.751008 6.917347 36 H 7.647266 6.265151 8.686719 7.492913 8.623352 37 H 6.512483 5.468126 7.586730 6.707443 7.675684 38 H 6.887032 5.273243 7.747547 6.349527 7.517225 39 H 8.693798 6.914029 9.572506 7.983120 9.260660 40 H 11.119434 10.201002 12.348090 11.524686 12.538550 41 H 11.113131 9.380829 12.035429 10.449432 11.737695 42 H 9.182984 8.602567 10.339687 9.826426 10.637102 43 H 2.913319 4.307052 4.246296 5.305729 5.284607 44 H 9.819653 8.462238 10.591208 9.341163 10.375217 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341777 3.322683 0.000000 34 H 9.886237 2.565251 1.773227 0.000000 35 H 8.152831 3.051509 4.234173 4.681992 0.000000 36 H 9.892009 2.505137 4.715656 4.516770 1.771068 37 H 8.973416 2.479928 4.891430 4.823016 1.768440 38 H 8.688023 4.021712 2.538029 3.479887 3.448043 39 H 10.405975 4.269859 4.487345 4.652019 3.446327 40 H 13.891136 4.515131 6.118418 4.702040 6.468373 41 H 12.874689 5.757681 6.553064 6.206232 5.492554 42 H 11.935998 4.685964 3.633568 2.541751 6.704948 43 H 6.618128 5.157120 4.593342 5.157133 5.899028 44 H 11.396568 6.843620 4.766000 5.174036 7.100783 45 H 4.570971 6.836612 5.865816 6.895563 6.650230 46 H 4.586521 5.539873 4.524954 5.958764 3.686500 47 H 2.666467 8.938913 7.668176 8.969826 8.116816 48 H 2.667200 8.010816 6.718847 8.293342 5.949822 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929480 4.789102 0.000000 39 H 3.046416 4.599165 2.390652 0.000000 40 H 4.994803 6.192363 5.970177 4.938494 0.000000 41 H 4.430768 6.196510 4.715912 2.495081 4.285203 42 H 6.209643 6.989638 4.556369 5.338329 4.225040 43 H 6.830801 5.667525 6.562429 8.233629 9.334852 44 H 7.100687 8.264438 3.741263 4.581376 6.583574 45 H 7.981699 6.759208 7.385329 9.195611 11.159097 46 H 5.409128 4.818959 4.404761 5.906548 9.444287 47 H 9.681149 8.514759 8.760332 10.623422 13.249251 48 H 7.714015 7.088266 6.465766 7.962768 11.861783 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391717 7.460993 0.000000 44 H 5.482550 4.154861 9.288140 0.000000 45 H 11.553771 9.165559 2.252274 10.218942 0.000000 46 H 8.366608 8.073663 4.772869 7.742139 4.281011 47 H 13.082164 11.133665 4.696167 11.496037 2.449882 48 H 10.389600 10.275704 6.323410 9.379242 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2942039088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543798578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2797 2599. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2331 2223. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000625 -0.000003385 -0.000002105 2 9 0.000000376 -0.000003667 -0.000001002 3 9 0.000000231 -0.000000296 -0.000000903 4 8 -0.000000202 0.000001450 0.000000594 5 7 -0.000000725 -0.000001862 0.000003013 6 7 0.000000417 0.000000182 -0.000001422 7 7 -0.000000979 -0.000000171 0.000003957 8 7 -0.000001247 -0.000002502 0.000005221 9 7 -0.000000412 0.000005414 0.000000893 10 6 0.000000048 -0.000000366 -0.000000043 11 6 0.000000511 -0.000000701 -0.000002063 12 6 -0.000000254 -0.000002042 0.000001355 13 6 0.000000121 -0.000000332 -0.000000329 14 6 0.000000785 0.000001058 -0.000003295 15 6 0.000000446 -0.000001068 -0.000001727 16 6 0.000000265 -0.000001993 -0.000000714 17 6 -0.000000064 0.000001345 -0.000000069 18 6 0.000000348 -0.000000545 -0.000001283 19 6 0.000000244 -0.000002040 -0.000000993 20 6 0.000000038 0.000001384 -0.000000222 21 6 -0.000000872 -0.000003075 0.000003714 22 6 0.000000466 -0.000002537 -0.000001623 23 6 0.000000196 -0.000000294 -0.000000733 24 6 0.000000228 0.000000684 -0.000000808 25 6 -0.000001175 -0.000000747 0.000005312 26 6 0.000000127 0.000000015 -0.000000861 27 6 -0.000000029 0.000002577 -0.000000290 28 6 0.000000006 0.000001199 -0.000000267 29 6 -0.000000214 0.000003826 0.000000004 30 6 -0.000000155 0.000003150 0.000000066 31 6 -0.000000065 0.000004468 0.000000427 32 1 0.000000680 -0.000001976 -0.000002557 33 1 -0.000000365 -0.000001698 0.000001697 34 1 -0.000000093 -0.000003379 0.000000768 35 1 0.000000594 0.000002312 -0.000002722 36 1 0.000000797 0.000001339 -0.000003449 37 1 0.000001133 0.000000747 -0.000004677 38 1 -0.000000523 0.000001478 0.000001950 39 1 -0.000000167 0.000002633 0.000000342 40 1 0.000000436 -0.000003342 -0.000001335 41 1 -0.000000071 0.000002695 -0.000000011 42 1 -0.000000617 -0.000004546 0.000003061 43 1 0.000000492 -0.000003467 -0.000001638 44 1 -0.000001600 0.000000369 0.000006371 45 1 0.000000351 -0.000001448 -0.000001232 46 1 0.000000002 0.000003117 -0.000000366 47 1 0.000000115 0.000000717 -0.000000416 48 1 -0.000000248 0.000005320 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001936 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 0.000000029 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= -2.73D-12 DEPred=-2.26D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.24125689D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 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 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 -0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 -0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 -0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 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0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00298 D104 -3.13166 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000027 0.000004 NO Predicted change in Energy=-6.581048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741474 -1.575566 2.602843 2 9 0 -3.555524 -0.939226 1.736254 3 9 0 -6.925951 -0.954103 -1.501496 4 8 0 -0.782207 0.310162 -1.217499 5 7 0 -2.177687 1.986194 0.806256 6 7 0 1.561680 -1.046281 0.238703 7 7 0 -1.968602 2.726235 -0.303359 8 7 0 -3.789764 3.459409 0.799860 9 7 0 8.652835 0.785326 -1.743784 10 6 0 -1.501969 -0.187008 -0.117404 11 6 0 -0.865040 -1.549561 0.272164 12 6 0 -1.372011 0.812383 1.051579 13 6 0 -2.968246 -0.396561 -0.486174 14 6 0 -0.773315 -2.476892 -0.936311 15 6 0 0.490035 -1.368807 0.889336 16 6 0 -3.929121 -0.765162 0.447847 17 6 0 -3.408109 -0.224592 -1.795767 18 6 0 2.654001 -0.937589 1.067519 19 6 0 -5.261119 -0.958834 0.142338 20 6 0 -4.735911 -0.409034 -2.155712 21 6 0 -3.272594 2.426750 1.439599 22 6 0 2.394063 -1.187697 2.387594 23 6 0 -5.639504 -0.773213 -1.175272 24 6 0 3.949918 -0.572970 0.485795 25 6 0 -2.960337 3.596862 -0.258764 26 6 0 5.119904 -0.547917 1.251946 27 6 0 4.023294 -0.240738 -0.870680 28 6 0 6.329638 -0.198236 0.684515 29 6 0 5.228565 0.109659 -1.449186 30 6 0 6.390563 0.133337 -0.673028 31 6 0 7.638661 0.493235 -1.263974 32 1 0 -1.521592 -1.989182 1.023942 33 1 0 -0.327907 1.109803 1.131738 34 1 0 -1.694886 0.379513 1.993352 35 1 0 -0.095307 -2.053715 -1.672955 36 1 0 -1.753093 -2.610023 -1.391981 37 1 0 -0.396266 -3.451802 -0.632687 38 1 0 -1.016360 1.248841 -1.307176 39 1 0 -2.679270 0.054746 -2.541708 40 1 0 -5.972490 -1.239979 0.903160 41 1 0 -5.070486 -0.274764 -3.173323 42 1 0 -3.641649 1.975366 2.345294 43 1 0 3.068412 -1.165598 3.226093 44 1 0 -3.080750 4.355188 -1.013978 45 1 0 5.090439 -0.809532 2.300172 46 1 0 3.118817 -0.260927 -1.459987 47 1 0 7.229052 -0.182674 1.282673 48 1 0 5.277314 0.365994 -2.497588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524664 4.239919 6.278903 0.000000 5 N 4.943213 3.364730 6.042936 2.975236 0.000000 6 N 2.557741 5.332906 8.664680 3.074779 4.847771 7 N 5.856280 4.484857 6.289335 2.842638 1.350046 8 N 7.009553 4.503297 5.883111 4.799259 2.183849 9 N 9.330414 12.811275 15.677465 9.461648 11.191291 10 C 3.789574 2.866874 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343114 2.384225 3.809181 12 C 3.546200 2.881778 6.362777 2.397668 1.444690 13 C 4.969316 2.361899 4.123732 2.411029 2.823628 14 C 3.953806 4.153036 6.363432 2.801217 4.992788 15 C 1.744155 4.155521 7.802878 2.979310 4.287151 16 C 5.207227 1.352726 3.580032 3.719243 3.281148 17 C 6.196123 3.606606 3.604718 2.741482 3.629330 18 C 2.534165 6.245430 9.918447 4.311115 5.653491 19 C 6.516561 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349760 4.126653 4.588560 21 C 5.786572 3.390847 5.781628 4.212142 1.339416 22 C 1.711089 5.990288 10.101596 5.032789 5.785767 23 C 7.458874 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617706 11.062510 5.106284 6.648275 25 C 6.974684 4.991036 6.162935 4.057810 2.083522 26 C 4.695918 8.697743 12.363214 6.455182 7.737906 27 C 4.961600 8.045028 10.990578 4.849393 6.798787 28 C 6.066680 9.968533 13.455877 7.379327 8.784141 29 C 6.276378 9.402521 12.201090 6.018576 7.966239 30 C 6.750103 10.289785 13.386503 7.195578 8.890235 31 C 8.173335 11.677461 14.638277 8.422986 10.142755 32 H 2.790246 2.397222 6.054447 3.295108 4.035029 33 H 3.243291 3.870591 7.397826 2.522841 2.072603 34 H 3.182713 2.295026 6.430905 3.338766 2.055168 35 H 4.383066 4.983763 6.920712 2.503436 5.177225 36 H 4.821989 3.978212 5.432543 3.082296 5.112507 37 H 3.909395 4.680367 7.044865 3.826661 5.900493 38 H 5.133761 4.527411 6.309832 0.971590 2.521698 39 H 6.389508 4.478478 4.487106 2.327578 3.897556 40 H 6.933892 2.574146 2.602534 5.817145 4.981778 41 H 8.296689 5.180789 2.588292 4.749392 5.414542 42 H 5.646876 2.978790 5.845188 4.862387 2.124133 43 H 2.443595 6.793186 11.058125 6.062230 6.581106 44 H 7.928721 5.984981 6.573569 4.656925 3.121042 45 H 4.426276 8.665304 12.604254 6.936547 7.929282 46 H 4.887395 7.431209 10.068743 3.950054 6.183717 47 H 6.765476 10.820590 14.446827 8.406784 9.665283 48 H 7.096330 9.881702 12.314810 6.193507 8.313691 6 7 8 9 10 6 N 0.000000 7 N 5.195055 0.000000 8 N 7.018126 2.251947 0.000000 9 N 7.587458 10.892974 12.978410 0.000000 10 C 3.201735 2.956233 4.401333 10.330082 0.000000 11 C 2.478584 4.453259 5.824281 10.005283 1.553703 12 C 3.566783 2.419630 3.593833 10.407321 1.543436 13 C 4.633337 3.283986 4.146959 11.748530 1.526391 14 C 2.979850 5.376046 6.881346 10.007316 2.538722 15 C 1.294515 4.923087 6.452623 8.843354 2.525520 16 C 5.501969 4.074039 4.241500 12.865181 2.558288 17 C 5.432591 3.606500 4.522698 12.103265 2.540017 18 C 1.375469 6.055689 7.805596 6.845281 4.386285 19 C 6.824040 4.961759 4.702987 14.149123 3.846348 20 C 6.767493 4.573743 4.959380 13.448223 3.829148 21 C 6.072421 2.197269 1.320270 12.451669 3.520100 22 C 2.308807 6.449258 7.896594 7.754569 4.738719 23 C 7.343769 5.146056 5.023721 14.388302 4.310675 24 C 2.447194 6.821759 8.732777 5.378979 5.498717 25 C 6.500376 1.320424 1.351861 12.040589 4.057647 26 C 3.733094 7.961530 9.779838 4.820117 6.771601 27 C 2.817654 6.710261 8.804866 4.821594 5.576634 28 C 4.863266 8.853768 10.760760 3.501610 7.872564 29 C 4.198954 7.743294 9.879741 3.502704 6.867441 30 C 5.053798 8.759875 10.810699 2.586403 7.918548 31 C 6.446538 9.910024 11.986096 1.159346 9.237342 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002790 2.713712 4.197051 9.435446 2.149535 34 H 3.964455 3.294982 3.911355 11.009369 2.193959 35 H 2.723043 5.313469 7.082257 9.197562 2.807674 36 H 4.011501 5.450430 6.766845 10.951507 2.749292 37 H 3.221708 6.383482 7.831530 10.053558 3.485251 38 H 3.782013 2.024131 4.125285 9.690140 1.926924 39 H 5.189278 3.556981 4.898061 11.383631 2.705870 40 H 7.565893 5.763477 5.182587 15.000277 4.704876 41 H 7.498186 5.183086 5.600936 13.838241 4.699006 42 H 6.375163 3.221530 2.147717 13.011191 3.913946 43 H 3.347980 7.278386 8.620433 7.726031 5.746737 44 H 7.231682 2.096506 2.143625 12.286315 4.891619 45 H 4.093634 8.313247 9.966584 5.620304 7.049259 46 H 2.434544 6.011884 8.165555 5.639197 4.812448 47 H 5.827074 9.776200 11.615170 3.481899 8.842565 48 H 4.825738 7.930237 10.131844 3.483992 7.206231 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526030 3.889663 3.057470 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847730 4.481990 17 C 3.535405 3.650808 1.392152 3.571227 4.869757 18 C 3.659336 4.389923 5.858014 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858845 5.813936 20 C 4.709462 4.805664 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431080 5.994751 5.372747 22 C 3.902273 4.468620 6.135046 4.768924 2.429588 23 C 5.049090 5.067987 2.784304 5.161340 6.495274 24 C 4.917640 5.528313 6.988336 5.287365 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154760 26 C 6.146773 6.635927 8.274185 6.575670 4.716041 27 C 5.187959 5.823526 7.003839 5.292650 4.105377 28 C 7.332087 7.776341 9.373393 7.633563 5.959291 29 C 6.545844 7.093324 8.268698 6.555597 5.487096 30 C 7.507950 7.980785 9.375661 7.629139 6.285989 31 C 8.879508 9.308913 10.672544 8.926946 7.694596 32 H 1.090641 2.805692 2.628631 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164084 2.621316 34 H 2.715227 1.085615 2.893404 4.194194 3.008214 35 H 2.151778 4.155428 3.522555 1.086930 2.716074 36 H 2.163931 4.222449 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727811 38 H 3.216872 2.425017 2.681650 3.752026 3.734430 39 H 3.712561 3.898033 2.124242 3.552345 4.882935 40 H 5.155584 5.039706 3.415712 5.651994 6.463824 41 H 5.584109 5.719302 3.413945 5.321586 6.972913 42 H 4.942928 2.859630 3.754559 6.230479 5.511271 43 H 4.934081 5.325248 7.128364 5.814117 3.485650 44 H 6.436582 4.442722 4.782295 7.211629 7.009794 45 H 6.334681 6.778853 8.536783 6.902066 4.844271 46 H 4.531229 5.256186 6.165958 4.509260 3.695566 47 H 8.270660 8.661514 10.351785 8.615404 6.853902 48 H 7.004954 7.550455 8.521533 6.865107 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614470 6.742103 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406302 4.185160 6.825082 4.135129 4.807205 22 C 6.627503 7.217567 1.368473 7.980937 8.490257 23 C 2.357964 2.380152 8.592983 1.383376 1.382161 24 C 7.881474 7.711515 1.466544 9.225511 9.080092 25 C 4.523836 4.143234 7.337647 5.119458 4.774754 26 C 9.087278 9.062015 2.503306 10.448240 10.429215 27 C 8.078022 7.488779 2.473294 9.367081 8.854564 28 C 10.277137 10.048692 3.768772 11.628333 11.426185 29 C 9.392937 8.650086 3.749522 10.663400 10.002950 30 C 10.419191 9.869278 4.258907 11.731128 11.237925 31 C 11.761270 11.082835 5.685944 13.057203 12.439427 32 H 2.761577 3.824066 4.306196 3.977801 4.789459 33 H 4.117274 4.454048 3.617694 5.440106 5.704796 34 H 2.947995 4.202083 4.637320 4.235026 5.204265 35 H 4.566870 3.786217 4.039137 5.583876 4.947044 36 H 3.394639 2.931280 5.316827 4.169749 3.784817 37 H 4.568004 4.564958 4.303033 5.521082 5.514578 38 H 3.952276 2.851349 4.887863 4.999289 4.159762 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345659 4.694970 7.053596 4.010639 5.209782 43 H 7.539527 8.249236 2.209788 8.884446 9.510188 44 H 5.392091 4.657547 8.076724 5.859173 5.171163 45 H 9.207906 9.452206 2.733507 10.575126 10.796873 46 H 7.318983 6.535659 2.657483 8.560248 7.886870 47 H 11.204510 11.073741 4.641905 12.566111 12.451268 48 H 9.732088 8.733723 4.614227 10.944540 10.048991 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762308 8.797955 0.000000 24 C 7.878626 2.532867 9.734283 0.000000 25 C 2.085930 7.652765 5.207253 8.105153 0.000000 26 C 8.906059 3.021461 11.032091 1.398743 9.206071 27 C 8.104497 3.763970 9.682251 1.398495 7.992041 28 C 9.983164 4.400939 12.126408 2.417226 10.079493 29 C 9.272739 4.943523 10.907311 2.417659 8.979744 30 C 10.153795 5.204282 12.074627 2.792578 9.980329 31 C 11.406283 6.607972 13.338720 4.219634 11.089712 32 H 4.768567 4.223065 4.824140 5.677384 5.909249 33 H 3.240418 3.776877 6.089427 4.642064 3.879259 34 H 2.643291 4.396711 5.189314 5.919777 4.126104 35 H 6.313296 4.840971 5.711874 4.818366 6.491330 36 H 5.974596 5.788531 4.304071 6.340344 6.423943 37 H 6.864766 4.694060 5.912765 5.331791 7.509857 38 H 3.744707 5.587399 5.047728 5.585487 3.223572 39 H 4.672177 7.181949 3.363874 7.314776 4.223437 40 H 4.584987 8.497381 2.156068 9.953556 5.815339 41 H 5.640003 9.352900 2.136455 9.738879 5.285535 42 H 1.077141 6.814438 4.892903 8.220927 3.142381 43 H 7.503658 1.076251 9.764926 2.938961 8.436295 44 H 3.126614 8.501049 5.733562 8.715867 1.076988 45 H 9.008575 2.724169 11.278817 2.156087 9.527826 46 H 7.515407 4.023437 8.777909 2.138731 7.299424 47 H 10.822120 5.060439 13.114495 3.397067 10.976546 48 H 9.635822 5.881504 11.055462 3.397677 9.127416 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799905 6.114934 8.060057 7.489067 8.365823 33 H 5.695712 4.976604 6.799550 6.207724 7.024849 34 H 6.917454 6.425338 8.151063 7.736799 8.517316 35 H 6.166108 4.570930 7.090866 5.750989 6.917338 36 H 7.647269 6.265135 8.686719 7.492896 8.623344 37 H 6.512490 5.468097 7.586732 6.707414 7.675670 38 H 6.887030 5.273281 7.747552 6.349567 7.517248 39 H 8.693799 6.914045 9.572510 7.983137 9.260671 40 H 11.119434 10.201015 12.348093 11.524700 12.538559 41 H 11.113131 9.380840 12.035431 10.449444 11.737704 42 H 9.182983 8.602613 10.339695 9.826476 10.637134 43 H 2.913316 4.307054 4.246293 5.305731 5.284606 44 H 9.819652 8.462299 10.591220 9.341233 10.375261 45 H 1.080781 3.393615 2.125945 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341810 3.322682 0.000000 34 H 9.886264 2.565249 1.773227 0.000000 35 H 8.152821 3.051509 4.234177 4.681993 0.000000 36 H 9.891999 2.505138 4.715657 4.516768 1.771068 37 H 8.973400 2.479927 4.891433 4.823015 1.768440 38 H 8.688050 4.021712 2.538031 3.479887 3.448045 39 H 10.405988 4.269862 4.487345 4.652017 3.446333 40 H 13.891147 4.515129 6.118419 4.702040 6.468371 41 H 12.874699 5.757683 6.553063 6.206230 5.492557 42 H 11.936035 4.685963 3.633566 2.541751 6.704950 43 H 6.618127 5.157121 4.593338 5.157133 5.899028 44 H 11.396620 6.843619 4.766000 5.174035 7.100786 45 H 4.570971 6.836614 5.865796 6.895549 6.650239 46 H 4.586521 5.539871 4.525024 5.958812 3.686467 47 H 2.666467 8.938914 7.668175 8.969826 8.116819 48 H 2.667200 8.010815 6.718910 8.293388 5.949795 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929478 4.789102 0.000000 39 H 3.046419 4.599168 2.390649 0.000000 40 H 4.994798 6.192356 5.970178 4.938494 0.000000 41 H 4.430769 6.196510 4.715911 2.495081 4.285203 42 H 6.209642 6.989638 4.556371 5.338328 4.225046 43 H 6.830803 5.667530 6.562424 8.233627 9.334852 44 H 7.100684 8.264438 3.741264 4.581370 6.583576 45 H 7.981710 6.759229 7.385313 9.195605 11.159092 46 H 5.409102 4.818913 4.404820 5.906571 9.444304 47 H 9.681153 8.514768 8.760330 10.623423 13.249251 48 H 7.713992 7.088225 6.465820 7.962792 11.861801 41 42 43 44 45 41 H 0.000000 42 H 6.128605 0.000000 43 H 10.391716 7.460990 0.000000 44 H 5.482543 4.154861 9.288135 0.000000 45 H 11.553767 9.165536 2.252267 10.218916 0.000000 46 H 8.366624 8.073727 4.772873 7.742226 4.281011 47 H 13.082164 11.133662 4.696163 11.496034 2.449881 48 H 10.389618 10.275771 6.323412 9.379338 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896758 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2934776220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2536535759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000543 -0.000003446 -0.000002267 2 9 0.000000355 -0.000003670 -0.000000928 3 9 0.000000085 -0.000000313 -0.000000967 4 8 -0.000000229 0.000001606 0.000000542 5 7 -0.000000612 -0.000001959 0.000002977 6 7 0.000000283 0.000000134 -0.000001259 7 7 -0.000001120 -0.000000227 0.000004214 8 7 -0.000001139 -0.000002170 0.000004974 9 7 -0.000000473 0.000005479 0.000000895 10 6 -0.000000187 -0.000000597 0.000000176 11 6 0.000000591 -0.000000641 -0.000001978 12 6 -0.000000247 -0.000001997 0.000001339 13 6 0.000000154 -0.000000303 -0.000000520 14 6 0.000000769 0.000001092 -0.000003200 15 6 0.000000521 -0.000001047 -0.000001785 16 6 0.000000390 -0.000001906 -0.000000846 17 6 0.000000052 0.000001329 0.000000140 18 6 0.000000373 -0.000000541 -0.000001338 19 6 0.000000040 -0.000002051 -0.000001106 20 6 -0.000000034 0.000001359 -0.000000217 21 6 -0.000000603 -0.000003339 0.000003567 22 6 0.000000497 -0.000002521 -0.000001595 23 6 0.000000478 -0.000000262 -0.000000562 24 6 0.000000100 0.000000658 -0.000000906 25 6 -0.000001383 -0.000000711 0.000005274 26 6 0.000000292 0.000000028 -0.000000946 27 6 -0.000000027 0.000002610 -0.000000251 28 6 0.000000023 0.000001249 -0.000000581 29 6 0.000000030 0.000003860 0.000000190 30 6 -0.000000122 0.000003174 0.000000121 31 6 -0.000000205 0.000004319 0.000000530 32 1 0.000000740 -0.000001977 -0.000002583 33 1 -0.000000376 -0.000001717 0.000001665 34 1 -0.000000089 -0.000003355 0.000000770 35 1 0.000000587 0.000002317 -0.000002740 36 1 0.000000786 0.000001324 -0.000003466 37 1 0.000001143 0.000000742 -0.000004698 38 1 -0.000000472 0.000001492 0.000001902 39 1 -0.000000174 0.000002612 0.000000318 40 1 0.000000470 -0.000003330 -0.000001323 41 1 -0.000000086 0.000002691 -0.000000010 42 1 -0.000000707 -0.000004561 0.000003163 43 1 0.000000522 -0.000003444 -0.000001602 44 1 -0.000001610 0.000000345 0.000006426 45 1 0.000000331 -0.000001505 -0.000001146 46 1 -0.000000038 0.000003134 -0.000000366 47 1 0.000000055 0.000000688 -0.000000440 48 1 -0.000000276 0.000005348 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006426 RMS 0.000001939 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 0.000000059 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= -1.09D-11 DEPred=-6.58D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.14470240D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005233 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 -0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 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2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 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-0.00000 -1.01363 D11 1.06096 -0.00000 0.00000 -0.00001 -0.00001 1.06095 D12 3.12926 0.00000 0.00000 -0.00001 -0.00001 3.12926 D13 1.96713 0.00000 0.00000 -0.00000 -0.00000 1.96712 D14 -2.24148 -0.00000 0.00000 -0.00001 -0.00001 -2.24149 D15 -0.17317 -0.00000 0.00000 -0.00001 -0.00001 -0.17318 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 0.00000 0.00000 -3.01523 D19 0.13187 0.00000 0.00000 0.00000 0.00000 0.13187 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00001 0.00001 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 -0.00000 0.00000 0.00000 0.00000 -0.91703 D31 1.23541 -0.00000 0.00000 0.00000 0.00000 1.23541 D32 -2.99781 0.00000 0.00000 0.00000 0.00000 -2.99780 D33 -2.97828 0.00000 0.00000 0.00000 0.00000 -2.97828 D34 -0.82584 0.00000 0.00000 0.00001 0.00001 -0.82584 D35 1.22413 0.00000 0.00000 0.00000 0.00000 1.22413 D36 1.17780 -0.00000 0.00000 0.00000 0.00000 1.17780 D37 -2.95294 -0.00000 0.00000 0.00000 0.00000 -2.95294 D38 -0.90297 -0.00000 0.00000 0.00000 0.00000 -0.90297 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03715 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10528 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93404 -0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.12747 -0.00000 0.00000 -0.00001 -0.00001 1.12746 D55 -0.97146 -0.00000 0.00000 -0.00001 -0.00001 -0.97147 D56 -3.06655 -0.00000 0.00000 -0.00001 -0.00001 -3.06656 D57 -1.03907 -0.00000 0.00000 -0.00001 -0.00001 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00001 -0.00001 -3.13801 D59 1.05010 -0.00000 0.00000 -0.00001 -0.00001 1.05009 D60 -3.11159 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D61 1.07267 0.00000 0.00000 -0.00001 -0.00001 1.07266 D62 -1.02242 0.00000 0.00000 -0.00001 -0.00001 -1.02243 D63 1.84892 0.00000 0.00000 0.00003 0.00003 1.84895 D64 -1.28496 0.00000 0.00000 0.00002 0.00002 -1.28494 D65 -2.27322 0.00000 0.00000 0.00003 0.00003 -2.27319 D66 0.87608 0.00000 0.00000 0.00003 0.00003 0.87611 D67 -0.18249 0.00000 0.00000 0.00003 0.00003 -0.18247 D68 2.96681 0.00000 0.00000 0.00003 0.00003 2.96684 D69 0.00612 0.00000 0.00000 -0.00000 -0.00000 0.00612 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D73 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D80 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13778 0.00000 0.00000 0.00001 0.00001 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05226 0.00000 0.00000 0.00005 0.00005 -3.05220 D90 0.08924 0.00000 0.00000 0.00006 0.00006 0.08929 D91 0.09307 0.00000 0.00000 0.00006 0.00006 0.09313 D92 -3.04862 0.00000 0.00000 0.00006 0.00006 -3.04856 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00983 0.00000 0.00000 0.00001 0.00001 0.00984 D103 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.519709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575610 2.602847 2 9 0 -3.555523 -0.939189 1.736267 3 9 0 -6.925958 -0.954081 -1.501477 4 8 0 -0.782202 0.310126 -1.217511 5 7 0 -2.177655 1.986193 0.806227 6 7 0 1.561672 -1.046294 0.238712 7 7 0 -1.968563 2.726221 -0.303396 8 7 0 -3.789717 3.459425 0.799814 9 7 0 8.652798 0.785419 -1.743773 10 6 0 -1.501965 -0.187027 -0.117407 11 6 0 -0.865046 -1.549581 0.272175 12 6 0 -1.371991 0.812377 1.051563 13 6 0 -2.968244 -0.396569 -0.486171 14 6 0 -0.773331 -2.476925 -0.936290 15 6 0 0.490029 -1.368830 0.889344 16 6 0 -3.929121 -0.765142 0.447858 17 6 0 -3.408108 -0.224618 -1.795766 18 6 0 2.653994 -0.937608 1.067526 19 6 0 -5.261123 -0.958804 0.142355 20 6 0 -4.735913 -0.409050 -2.155705 21 6 0 -3.272558 2.426767 1.439564 22 6 0 2.394061 -1.187734 2.387598 23 6 0 -5.639508 -0.773201 -1.175257 24 6 0 3.949907 -0.572972 0.485803 25 6 0 -2.960290 3.596858 -0.258812 26 6 0 5.119907 -0.547985 1.251933 27 6 0 4.023262 -0.240652 -0.870652 28 6 0 6.329635 -0.198281 0.684503 29 6 0 5.228527 0.109769 -1.449157 30 6 0 6.390540 0.133382 -0.673018 31 6 0 7.638631 0.493304 -1.263963 32 1 0 -1.521601 -1.989189 1.023958 33 1 0 -0.327883 1.109787 1.131711 34 1 0 -1.694866 0.379524 1.993344 35 1 0 -0.095329 -2.053757 -1.672944 36 1 0 -1.753113 -2.610061 -1.391952 37 1 0 -0.396281 -3.451833 -0.632659 38 1 0 -1.016345 1.248806 -1.307196 39 1 0 -2.679267 0.054698 -2.541714 40 1 0 -5.972495 -1.239928 0.903184 41 1 0 -5.070489 -0.274794 -3.173317 42 1 0 -3.641619 1.975398 2.345264 43 1 0 3.068412 -1.165636 3.226096 44 1 0 -3.080695 4.355177 -1.014033 45 1 0 5.090457 -0.809674 2.300141 46 1 0 3.118774 -0.260792 -1.459944 47 1 0 7.229060 -0.182771 1.282646 48 1 0 5.277260 0.366173 -2.497542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524679 4.239918 6.278901 0.000000 5 N 4.943238 3.364723 6.042938 2.975232 0.000000 6 N 2.557740 5.332901 8.664677 3.074769 4.847744 7 N 5.856304 4.484853 6.289340 2.842635 1.350046 8 N 7.009579 4.503287 5.883110 4.799253 2.183849 9 N 9.330414 12.811247 15.677443 9.461611 11.191205 10 C 3.789586 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123269 6.343115 2.384226 3.809180 12 C 3.546223 2.881773 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953794 4.153046 6.363435 2.801217 4.992786 15 C 1.744154 4.155523 7.802878 2.979312 4.287147 16 C 5.207234 1.352726 3.580033 3.719241 3.281145 17 C 6.196128 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245424 9.918444 4.311111 5.653471 19 C 6.516566 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126651 4.588564 21 C 5.786597 3.390835 5.781625 4.212136 1.339416 22 C 1.711089 5.990289 10.101596 5.032797 5.785770 23 C 7.458877 3.584344 1.339437 4.976827 4.850254 24 C 3.972556 7.617693 11.062502 5.106270 6.648234 25 C 6.974709 4.991029 6.162937 4.057805 2.083522 26 C 4.695920 8.697742 12.363213 6.455184 7.737902 27 C 4.961597 8.044997 10.990557 4.849346 6.798687 28 C 6.066682 9.968525 13.455872 7.379320 8.784118 29 C 6.276375 9.402488 12.201067 6.018527 7.966132 30 C 6.750103 10.289763 13.386487 7.195550 8.890165 31 C 8.173336 11.677436 14.638258 8.422954 10.142676 32 H 2.790241 2.397232 6.054448 3.295109 4.035031 33 H 3.243319 3.870588 7.397825 2.522837 2.072603 34 H 3.182734 2.295024 6.430909 3.338766 2.055169 35 H 4.383063 4.983767 6.920707 2.503429 5.177216 36 H 4.821977 3.978222 5.432549 3.082302 5.112512 37 H 3.909372 4.680385 7.044877 3.826659 5.900493 38 H 5.133779 4.527407 6.309833 0.971590 2.521693 39 H 6.389513 4.478478 4.487105 2.327576 3.897563 40 H 6.933895 2.574146 2.602536 5.817143 4.981774 41 H 8.296692 5.180788 2.588290 4.749391 5.414548 42 H 5.646902 2.978776 5.845181 4.862382 2.124134 43 H 2.443596 6.793186 11.058125 6.062239 6.581110 44 H 7.928747 5.984975 6.573574 4.656920 3.121043 45 H 4.426280 8.665316 12.604261 6.936567 7.929320 46 H 4.887389 7.431166 10.068714 3.949979 6.183577 47 H 6.765479 10.820590 14.446826 8.406786 9.665281 48 H 7.096327 9.881658 12.314778 6.193440 8.313550 6 7 8 9 10 6 N 0.000000 7 N 5.195027 0.000000 8 N 7.018098 2.251947 0.000000 9 N 7.587456 10.892874 12.978302 0.000000 10 C 3.201723 2.956234 4.401332 10.330050 0.000000 11 C 2.478584 4.453259 5.824280 10.005280 1.553703 12 C 3.566758 2.419630 3.593833 10.407258 1.543436 13 C 4.633329 3.283989 4.146958 11.748501 1.526391 14 C 2.979862 5.376045 6.881344 10.007339 2.538722 15 C 1.294515 4.923083 6.452619 8.843352 2.525519 16 C 5.501963 4.074039 4.241494 12.865154 2.558287 17 C 5.432584 3.606509 4.522702 12.103236 2.540016 18 C 1.375468 6.055667 7.805574 6.845281 4.386278 19 C 6.824036 4.961760 4.702982 14.149099 3.846347 20 C 6.767487 4.573751 4.959383 13.448197 3.829147 21 C 6.072395 2.197268 1.320271 12.451578 3.520097 22 C 2.308807 6.449262 7.896597 7.754570 4.738722 23 C 7.343765 5.146061 5.023720 14.388277 4.310674 24 C 2.447193 6.821714 8.732732 5.378979 5.498702 25 C 6.500348 1.320424 1.351861 12.040478 4.057646 26 C 3.733091 7.961525 9.779834 4.820118 6.771600 27 C 2.817654 6.710148 8.804753 4.821594 5.576593 28 C 4.863263 8.853741 10.760734 3.501611 7.872556 29 C 4.198953 7.743171 9.879615 3.502704 6.867399 30 C 5.053796 8.759796 10.810616 2.586403 7.918522 31 C 6.446536 9.909934 11.986000 1.159346 9.237312 32 H 3.318469 4.919017 5.906097 10.903082 2.133281 33 H 3.002757 2.713710 4.197052 9.435373 2.149533 34 H 3.964433 3.294983 3.911356 11.009312 2.193960 35 H 2.723061 5.313460 7.082246 9.197589 2.807668 36 H 4.011512 5.450438 6.766849 10.951532 2.749296 37 H 3.221720 6.383481 7.831531 10.053591 3.485251 38 H 3.781995 2.024126 4.125278 9.690080 1.926925 39 H 5.189269 3.556993 4.898069 11.383600 2.705870 40 H 7.565890 5.763476 5.182579 15.000254 4.704875 41 H 7.498181 5.183096 5.600941 13.838217 4.699006 42 H 6.375141 3.221530 2.147716 13.011110 3.913943 43 H 3.347980 7.278391 8.620439 7.726033 5.746741 44 H 7.231655 2.096507 2.143625 12.286193 4.891620 45 H 4.093630 8.313286 9.966628 5.620306 7.049274 46 H 2.434546 6.011725 8.165400 5.639197 4.812387 47 H 5.827071 9.776197 11.615169 3.481901 8.842565 48 H 4.825738 7.930072 10.131675 3.483991 7.206175 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057471 0.000000 15 C 1.499933 2.872473 3.846686 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847737 4.481991 17 C 3.535402 3.650810 1.392152 3.571223 4.869755 18 C 3.659336 4.389905 5.858009 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858852 5.813937 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431077 5.994749 5.372743 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161343 6.495274 24 C 4.917639 5.528279 6.988323 5.287378 3.573092 25 C 5.581920 3.463107 3.999902 6.490963 6.154756 26 C 6.146771 6.635923 8.274184 6.575666 4.716039 27 C 5.187958 5.823447 7.003806 5.292687 4.105375 28 C 7.332084 7.776323 9.373385 7.633565 5.959290 29 C 6.545843 7.093243 8.268662 6.555633 5.487094 30 C 7.507948 7.980733 9.375638 7.629159 6.285987 31 C 8.879506 9.308855 10.672518 8.926967 7.694594 32 H 1.090641 2.805694 2.628632 2.154151 2.109413 33 H 2.845977 1.088594 3.443567 4.164079 2.621310 34 H 2.715229 1.085616 2.893407 4.194196 3.008210 35 H 2.151777 4.155422 3.522548 1.086930 2.716079 36 H 2.163931 4.222452 2.682635 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734430 39 H 3.712556 3.898037 2.124242 3.552336 4.882932 40 H 5.155588 5.039704 3.415712 5.652002 6.463825 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942927 2.859631 3.754555 6.230477 5.511269 43 H 4.934081 5.325252 7.128366 5.814114 3.485650 44 H 6.436582 4.442723 4.782297 7.211628 7.009791 45 H 6.334677 6.778881 8.536795 6.902045 4.844269 46 H 4.531229 5.256075 6.165911 4.509317 3.695565 47 H 8.270657 8.661512 10.351784 8.615398 6.853900 48 H 7.004953 7.550350 8.521486 6.865156 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614465 6.742098 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406294 4.185162 6.825061 4.135122 4.807206 22 C 6.627504 7.217568 1.368473 7.980938 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881463 7.711503 1.466544 9.225502 9.080082 25 C 4.523833 4.143241 7.337625 5.119456 4.774761 26 C 9.087277 9.062013 2.503305 10.448240 10.429213 27 C 8.077992 7.488749 2.473293 9.367056 8.854539 28 C 10.277130 10.048685 3.768772 11.628327 11.426178 29 C 9.392905 8.650053 3.749522 10.663373 10.002922 30 C 10.419170 9.869256 4.258907 11.731110 11.237906 31 C 11.761247 11.082810 5.685944 13.057183 12.439405 32 H 2.761582 3.824064 4.306195 3.977806 4.789456 33 H 4.117272 4.454048 3.617670 5.440106 5.704796 34 H 2.947996 4.202087 4.637301 4.235028 5.204269 35 H 4.566869 3.786204 4.039151 5.583875 4.947033 36 H 3.394648 2.931282 5.316834 4.169758 3.784819 37 H 4.568018 4.564958 4.303037 5.521098 5.514581 38 H 3.952274 2.851352 4.887852 4.999289 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345649 4.694968 7.053578 4.010629 5.209779 43 H 7.539527 8.249238 2.209788 8.884446 9.510188 44 H 5.392088 4.657555 8.076703 5.859172 5.171172 45 H 9.207917 9.452215 2.733507 10.575136 10.796880 46 H 7.318941 6.535615 2.657481 8.560213 7.886835 47 H 11.204509 11.073740 4.641905 12.566111 12.451266 48 H 9.732046 8.733679 4.614226 10.944503 10.048953 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878585 2.532867 9.734274 0.000000 25 C 2.085930 7.652769 5.207255 8.105106 0.000000 26 C 8.906056 3.021465 11.032089 1.398743 9.206066 27 C 8.104395 3.763968 9.682227 1.398494 7.991923 28 C 9.983141 4.400942 12.126402 2.417226 10.079465 29 C 9.272629 4.943521 10.907284 2.417659 8.979612 30 C 10.153723 5.204283 12.074609 2.792578 9.980243 31 C 11.406200 6.607973 13.338699 4.219634 11.089612 32 H 4.768568 4.223062 4.824140 5.677383 5.909250 33 H 3.240420 3.776881 6.089426 4.642021 3.879258 34 H 2.643291 4.396710 5.189316 5.919746 4.126105 35 H 6.313287 4.840977 5.711869 4.818385 6.491319 36 H 5.974599 5.788529 4.304076 6.340357 6.423949 37 H 6.864766 4.694050 5.912775 5.331805 7.509856 38 H 3.744700 5.587405 5.047728 5.585461 3.223566 39 H 4.672181 7.181950 3.363874 7.314764 4.223448 40 H 4.584977 8.497380 2.156069 9.953547 5.815335 41 H 5.640005 9.352901 2.136454 9.738871 5.285544 42 H 1.077141 6.814442 4.892895 8.220891 3.142381 43 H 7.503663 1.076251 9.764926 2.938961 8.436301 44 H 3.126614 8.501053 5.733566 8.715820 1.076988 45 H 9.008617 2.724175 11.278825 2.156086 9.527869 46 H 7.515267 4.023433 8.777876 2.138730 7.299260 47 H 10.822121 5.060443 13.114493 3.397067 10.976544 48 H 9.635676 5.881502 11.055426 3.397676 9.127238 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427058 32 H 6.799903 6.114936 8.060055 7.489069 8.365824 33 H 5.695707 4.976506 6.799528 6.207625 7.024786 34 H 6.917449 6.425269 8.151045 7.736728 8.517269 35 H 6.166112 4.570975 7.090874 5.751031 6.917363 36 H 7.647267 6.265170 8.686723 7.492933 8.623365 37 H 6.512476 5.468151 7.586729 6.707469 7.675697 38 H 6.887030 5.273206 7.747538 6.349487 7.517200 39 H 8.693797 6.914013 9.572502 7.983102 9.260648 40 H 11.119433 10.200991 12.348087 11.524673 12.538542 41 H 11.113129 9.380818 12.035425 10.449419 11.737687 42 H 9.182983 8.602523 10.339676 9.826378 10.637070 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819647 8.462175 10.591190 9.341092 10.375169 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341742 3.322683 0.000000 34 H 9.886211 2.565254 1.773228 0.000000 35 H 8.152847 3.051508 4.234168 4.681991 0.000000 36 H 9.892023 2.505135 4.715657 4.516772 1.771068 37 H 8.973431 2.479930 4.891426 4.823018 1.768440 38 H 8.687995 4.021713 2.538025 3.479886 3.448038 39 H 10.405962 4.269857 4.487346 4.652021 3.446314 40 H 13.891126 4.515134 6.118417 4.702040 6.468372 41 H 12.874679 5.757680 6.553064 6.206234 5.492545 42 H 11.935961 4.685965 3.633571 2.541753 6.704943 43 H 6.618129 5.157118 4.593345 5.157132 5.899034 44 H 11.396512 6.843621 4.765999 5.174036 7.100775 45 H 4.570972 6.836609 5.865831 6.895573 6.650227 46 H 4.586522 5.539874 4.524887 5.958719 3.686536 47 H 2.666467 8.938911 7.668173 8.969823 8.116820 48 H 2.667200 8.010818 6.718785 8.293297 5.949851 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929487 4.789101 0.000000 39 H 3.046416 4.599160 2.390657 0.000000 40 H 4.994807 6.192374 5.970176 4.938495 0.000000 41 H 4.430769 6.196510 4.715915 2.495081 4.285203 42 H 6.209643 6.989640 4.556365 5.338330 4.225032 43 H 6.830800 5.667520 6.562431 8.233630 9.334851 44 H 7.100692 8.264437 3.741259 4.581383 6.583573 45 H 7.981692 6.759188 7.385340 9.195614 11.159101 46 H 5.409156 4.818999 4.404705 5.906525 9.444271 47 H 9.681149 8.514751 8.760330 10.623420 13.249250 48 H 7.714042 7.088302 6.465712 7.962744 11.861766 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391718 7.460997 0.000000 44 H 5.482556 4.154860 9.288142 0.000000 45 H 11.553773 9.165578 2.252281 10.218961 0.000000 46 H 8.366592 8.073603 4.772866 7.742055 4.281010 47 H 13.082163 11.133666 4.696170 11.496032 2.449882 48 H 10.389583 10.275640 6.323408 9.379145 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950481436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2552240853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000704 -0.000003315 -0.000001893 2 9 0.000000380 -0.000003658 -0.000001170 3 9 0.000000410 -0.000000268 -0.000000808 4 8 -0.000000168 0.000001172 0.000000745 5 7 -0.000000731 -0.000001726 0.000002977 6 7 0.000000249 0.000000284 -0.000001553 7 7 -0.000000915 -0.000000419 0.000004002 8 7 -0.000001396 -0.000002719 0.000005355 9 7 -0.000000190 0.000005386 0.000000835 10 6 0.000000294 0.000000002 -0.000000375 11 6 0.000000462 -0.000000751 -0.000001937 12 6 -0.000000372 -0.000001797 0.000001325 13 6 -0.000000067 -0.000000428 0.000000025 14 6 0.000000791 0.000000976 -0.000003443 15 6 0.000000420 -0.000001135 -0.000001863 16 6 0.000000096 -0.000002095 -0.000000754 17 6 -0.000000101 0.000001325 -0.000000155 18 6 0.000000297 -0.000000644 -0.000001252 19 6 0.000000726 -0.000001974 -0.000000741 20 6 0.000000090 0.000001415 -0.000000266 21 6 -0.000000981 -0.000003015 0.000003895 22 6 0.000000464 -0.000002528 -0.000001620 23 6 -0.000000245 -0.000000367 -0.000000921 24 6 0.000000284 0.000000721 -0.000000716 25 6 -0.000001054 -0.000000576 0.000005311 26 6 0.000000178 -0.000000004 -0.000000678 27 6 0.000000107 0.000002634 -0.000000591 28 6 0.000000190 0.000001228 -0.000000298 29 6 -0.000000263 0.000003835 -0.000000047 30 6 -0.000000037 0.000003118 -0.000000001 31 6 -0.000000622 0.000004485 0.000000605 32 1 0.000000651 -0.000001937 -0.000002623 33 1 -0.000000401 -0.000001691 0.000001800 34 1 -0.000000051 -0.000003403 0.000000679 35 1 0.000000629 0.000002285 -0.000002728 36 1 0.000000862 0.000001370 -0.000003406 37 1 0.000001114 0.000000753 -0.000004663 38 1 -0.000000590 0.000001443 0.000001970 39 1 -0.000000159 0.000002663 0.000000347 40 1 0.000000360 -0.000003339 -0.000001378 41 1 -0.000000058 0.000002693 -0.000000080 42 1 -0.000000492 -0.000004536 0.000002943 43 1 0.000000507 -0.000003505 -0.000001614 44 1 -0.000001558 0.000000368 0.000006318 45 1 0.000000353 -0.000001442 -0.000001275 46 1 0.000000028 0.000003122 -0.000000337 47 1 0.000000075 0.000000695 -0.000000402 48 1 -0.000000273 0.000005299 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000074 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= 9.09D-12 DEPred=-2.52D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.93760750D-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= 1.88954769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004124 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 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-0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A77 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-3.13871 D102 0.00984 -0.00000 0.00000 -0.00001 -0.00001 0.00983 D103 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 -0.00000 -0.00000 -3.13166 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13275 D112 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00530 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.775250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575573 2.602844 2 9 0 -3.555522 -0.939218 1.736257 3 9 0 -6.925953 -0.954102 -1.501490 4 8 0 -0.782206 0.310156 -1.217503 5 7 0 -2.177682 1.986195 0.806249 6 7 0 1.561678 -1.046283 0.238705 7 7 0 -1.968598 2.726232 -0.303369 8 7 0 -3.789756 3.459412 0.799853 9 7 0 8.652829 0.785341 -1.743780 10 6 0 -1.501968 -0.187011 -0.117406 11 6 0 -0.865041 -1.549564 0.272166 12 6 0 -1.372007 0.812384 1.051575 13 6 0 -2.968246 -0.396562 -0.486174 14 6 0 -0.773317 -2.476897 -0.936307 15 6 0 0.490034 -1.368810 0.889337 16 6 0 -3.929120 -0.765158 0.447849 17 6 0 -3.408110 -0.224598 -1.795767 18 6 0 2.653999 -0.937592 1.067521 19 6 0 -5.261119 -0.958829 0.142342 20 6 0 -4.735912 -0.409039 -2.155710 21 6 0 -3.272586 2.426755 1.439593 22 6 0 2.394062 -1.187704 2.387595 23 6 0 -5.639505 -0.773213 -1.175268 24 6 0 3.949916 -0.572970 0.485797 25 6 0 -2.960331 3.596861 -0.258774 26 6 0 5.119906 -0.547934 1.251943 27 6 0 4.023288 -0.240718 -0.870673 28 6 0 6.329639 -0.198249 0.684513 29 6 0 5.228558 0.109684 -1.449179 30 6 0 6.390559 0.133345 -0.673025 31 6 0 7.638656 0.493247 -1.263970 32 1 0 -1.521594 -1.989182 1.023944 33 1 0 -0.327902 1.109803 1.131731 34 1 0 -1.694881 0.379517 1.993349 35 1 0 -0.095307 -2.053724 -1.672951 36 1 0 -1.753095 -2.610027 -1.391978 37 1 0 -0.396271 -3.451808 -0.632681 38 1 0 -1.016359 1.248834 -1.307183 39 1 0 -2.679271 0.054735 -2.541710 40 1 0 -5.972490 -1.239970 0.903166 41 1 0 -5.070488 -0.274773 -3.173322 42 1 0 -3.641639 1.975374 2.345291 43 1 0 3.068412 -1.165606 3.226093 44 1 0 -3.080745 4.355184 -1.013990 45 1 0 5.090444 -0.809567 2.300165 46 1 0 3.118808 -0.260894 -1.459977 47 1 0 7.229055 -0.182701 1.282667 48 1 0 5.277304 0.366035 -2.497577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429457 0.000000 3 F 8.719014 4.673653 0.000000 4 O 4.524668 4.239918 6.278903 0.000000 5 N 4.943218 3.364728 6.042937 2.975236 0.000000 6 N 2.557741 5.332904 8.664679 3.074778 4.847766 7 N 5.856286 4.484855 6.289334 2.842638 1.350046 8 N 7.009557 4.503295 5.883113 4.799260 2.183849 9 N 9.330413 12.811268 15.677462 9.461642 11.191276 10 C 3.789577 2.866873 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343113 2.384225 3.809181 12 C 3.546205 2.881777 6.362777 2.397668 1.444689 13 C 4.969317 2.361899 4.123732 2.411029 2.823628 14 C 3.953803 4.153038 6.363432 2.801216 4.992788 15 C 1.744155 4.155519 7.802877 2.979311 4.287151 16 C 5.207227 1.352726 3.580032 3.719242 3.281147 17 C 6.196124 3.606606 3.604718 2.741482 3.629332 18 C 2.534165 6.245427 9.918446 4.311115 5.653489 19 C 6.516560 2.334526 2.339633 4.849759 4.315267 20 C 7.348904 4.101441 2.349761 4.126653 4.588561 21 C 5.786575 3.390845 5.781631 4.212143 1.339416 22 C 1.711089 5.990287 10.101596 5.032792 5.785769 23 C 7.458874 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617702 11.062509 5.106283 6.648268 25 C 6.974689 4.991033 6.162935 4.057810 2.083522 26 C 4.695918 8.697741 12.363215 6.455185 7.737909 27 C 4.961600 8.045020 10.990574 4.849385 6.798767 28 C 6.066680 9.968530 13.455877 7.379328 8.784140 29 C 6.276377 9.402513 12.201087 6.018567 7.966218 30 C 6.750103 10.289779 13.386501 7.195574 8.890223 31 C 8.173335 11.677454 14.638274 8.422981 10.142741 32 H 2.790246 2.397223 6.054445 3.295107 4.035030 33 H 3.243298 3.870589 7.397826 2.522841 2.072603 34 H 3.182716 2.295025 6.430906 3.338766 2.055168 35 H 4.383064 4.983765 6.920715 2.503436 5.177226 36 H 4.821988 3.978216 5.432545 3.082293 5.112507 37 H 3.909391 4.680368 7.044865 3.826661 5.900493 38 H 5.133767 4.527410 6.309832 0.971590 2.521699 39 H 6.389510 4.478477 4.487106 2.327578 3.897558 40 H 6.933891 2.574146 2.602534 5.817145 4.981777 41 H 8.296690 5.180789 2.588292 4.749392 5.414544 42 H 5.646879 2.978789 5.845192 4.862388 2.124133 43 H 2.443595 6.793185 11.058124 6.062234 6.581109 44 H 7.928727 5.984978 6.573569 4.656925 3.121042 45 H 4.426277 8.665305 12.604256 6.936554 7.929294 46 H 4.887394 7.431199 10.068738 3.950039 6.183688 47 H 6.765477 10.820589 14.446828 8.406787 9.665287 48 H 7.096329 9.881692 12.314805 6.193494 8.313663 6 7 8 9 10 6 N 0.000000 7 N 5.195052 0.000000 8 N 7.018121 2.251947 0.000000 9 N 7.587458 10.892959 12.978392 0.000000 10 C 3.201733 2.956232 4.401334 10.330076 0.000000 11 C 2.478584 4.453258 5.824282 10.005282 1.553703 12 C 3.566778 2.419629 3.593833 10.407309 1.543436 13 C 4.633335 3.283985 4.146960 11.748526 1.526391 14 C 2.979851 5.376045 6.881347 10.007319 2.538722 15 C 1.294515 4.923087 6.452622 8.843354 2.525520 16 C 5.501967 4.074037 4.241500 12.865176 2.558287 17 C 5.432590 3.606501 4.522702 12.103262 2.540017 18 C 1.375469 6.055688 7.805593 6.845281 4.386284 19 C 6.824038 4.961757 4.702987 14.149118 3.846347 20 C 6.767492 4.573743 4.959384 13.448221 3.829148 21 C 6.072416 2.197268 1.320270 12.451652 3.520100 22 C 2.308807 6.449262 7.896596 7.754568 4.738720 23 C 7.343768 5.146055 5.023723 14.388298 4.310675 24 C 2.447194 6.821754 8.732770 5.378979 5.498715 25 C 6.500373 1.320424 1.351861 12.040573 4.057647 26 C 3.733093 7.961535 9.779841 4.820117 6.771602 27 C 2.817655 6.710241 8.804844 4.821594 5.576626 28 C 4.863265 8.853769 10.760759 3.501610 7.872564 29 C 4.198955 7.743272 9.879717 3.502704 6.867433 30 C 5.053797 8.759864 10.810685 2.586403 7.918544 31 C 6.446538 9.910011 11.986080 1.159346 9.237336 32 H 3.318468 4.919015 5.906095 10.903081 2.133281 33 H 3.002784 2.713713 4.197051 9.435432 2.149534 34 H 3.964449 3.294982 3.911354 11.009357 2.193959 35 H 2.723044 5.313469 7.082259 9.197564 2.807674 36 H 4.011502 5.450429 6.766846 10.951509 2.749292 37 H 3.221712 6.383482 7.831530 10.053566 3.485251 38 H 3.782011 2.024131 4.125286 9.690132 1.926924 39 H 5.189277 3.556983 4.898066 11.383628 2.705870 40 H 7.565892 5.763474 5.182586 15.000273 4.704876 41 H 7.498185 5.183087 5.600940 13.838239 4.699006 42 H 6.375157 3.221530 2.147717 13.011174 3.913947 43 H 3.347980 7.278391 8.620435 7.726031 5.746739 44 H 7.231679 2.096506 2.143625 12.286299 4.891619 45 H 4.093633 8.313262 9.966597 5.620303 7.049264 46 H 2.434545 6.011852 8.165523 5.639197 4.812435 47 H 5.827074 9.776206 11.615175 3.481899 8.842567 48 H 4.825738 7.930206 10.131811 3.483992 7.206219 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057471 0.000000 15 C 1.499933 2.872477 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847731 4.481989 17 C 3.535404 3.650809 1.392152 3.571227 4.869757 18 C 3.659336 4.389920 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858846 5.813935 20 C 4.709461 4.805665 2.431492 4.633049 6.124050 21 C 4.792731 2.523679 3.431081 5.994752 5.372746 22 C 3.902273 4.468621 6.135046 4.768923 2.429588 23 C 5.049089 5.067987 2.784304 5.161341 6.495274 24 C 4.917640 5.528307 6.988334 5.287367 3.573093 25 C 5.581920 3.463106 3.999900 6.490965 6.154760 26 C 6.146772 6.635928 8.274186 6.575668 4.716040 27 C 5.187959 5.823510 7.003833 5.292657 4.105377 28 C 7.332086 7.776340 9.373392 7.633562 5.959291 29 C 6.545844 7.093308 8.268691 6.555604 5.487096 30 C 7.507949 7.980775 9.375657 7.629142 6.285988 31 C 8.879507 9.308902 10.672539 8.926948 7.694595 32 H 1.090641 2.805693 2.628630 2.154152 2.109414 33 H 2.845980 1.088594 3.443568 4.164083 2.621315 34 H 2.715227 1.085615 2.893404 4.194194 3.008212 35 H 2.151778 4.155428 3.522557 1.086930 2.716073 36 H 2.163931 4.222449 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727812 38 H 3.216872 2.425018 2.681649 3.752025 3.734432 39 H 3.712560 3.898034 2.124242 3.552344 4.882935 40 H 5.155584 5.039705 3.415712 5.651996 6.463823 41 H 5.584108 5.719303 3.413945 5.321585 6.972913 42 H 4.942928 2.859630 3.754562 6.230480 5.511269 43 H 4.934082 5.325251 7.128365 5.814115 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009795 45 H 6.334680 6.778862 8.536787 6.902059 4.844271 46 H 4.531230 5.256162 6.165949 4.509272 3.695567 47 H 8.270660 8.661516 10.351786 8.615401 6.853902 48 H 7.004954 7.550433 8.521524 6.865117 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742103 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748865 1.388033 8.079566 2.420570 0.000000 21 C 3.406303 4.185164 6.825078 4.135130 4.807209 22 C 6.627503 7.217568 1.368473 7.980936 8.490258 23 C 2.357964 2.380152 8.592982 1.383376 1.382161 24 C 7.881471 7.711514 1.466544 9.225509 9.080091 25 C 4.523835 4.143236 7.337645 5.119457 4.774756 26 C 9.087278 9.062016 2.503306 10.448240 10.429216 27 C 8.078016 7.488774 2.473294 9.367075 8.854561 28 C 10.277136 10.048693 3.768772 11.628331 11.426185 29 C 9.392930 8.650081 3.749522 10.663395 10.002946 30 C 10.419187 9.869275 4.258907 11.731124 11.237923 31 C 11.761265 11.082832 5.685944 13.057199 12.439424 32 H 2.761576 3.824064 4.306196 3.977800 4.789457 33 H 4.117273 4.454049 3.617691 5.440106 5.704796 34 H 2.947995 4.202084 4.637316 4.235026 5.204266 35 H 4.566873 3.786219 4.039136 5.583879 4.947046 36 H 3.394642 2.931278 5.316827 4.169751 3.784816 37 H 4.568004 4.564957 4.303035 5.521083 5.514576 38 H 3.952275 2.851348 4.887863 4.999288 4.159762 39 H 3.342426 1.079659 6.515753 3.859714 2.143328 40 H 2.146653 3.858920 8.633352 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345661 4.694974 7.053591 4.010642 5.209787 43 H 7.539526 8.249237 2.209788 8.884445 9.510188 44 H 5.392088 4.657548 8.076723 5.859170 5.171164 45 H 9.207908 9.452209 2.733507 10.575128 10.796875 46 H 7.318974 6.535651 2.657482 8.560241 7.886864 47 H 11.204510 11.073743 4.641905 12.566112 12.451269 48 H 9.732079 8.733716 4.614227 10.944533 10.048985 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762310 8.797955 0.000000 24 C 7.878618 2.532867 9.734282 0.000000 25 C 2.085930 7.652768 5.207253 8.105147 0.000000 26 C 8.906060 3.021462 11.032091 1.398743 9.206076 27 C 8.104476 3.763970 9.682247 1.398495 7.992020 28 C 9.983162 4.400940 12.126408 2.417226 10.079494 29 C 9.272717 4.943522 10.907307 2.417659 8.979721 30 C 10.153781 5.204282 12.074624 2.792577 9.980316 31 C 11.406267 6.607972 13.338717 4.219634 11.089697 32 H 4.768568 4.223065 4.824138 5.677384 5.909248 33 H 3.240418 3.776880 6.089427 4.642056 3.879259 34 H 2.643290 4.396711 5.189314 5.919770 4.126104 35 H 6.313298 4.840969 5.711877 4.818366 6.491331 36 H 5.974598 5.788530 4.304072 6.340345 6.423942 37 H 6.864766 4.694059 5.912765 5.331795 7.509857 38 H 3.744708 5.587403 5.047727 5.585485 3.223573 39 H 4.672181 7.181950 3.363874 7.314775 4.223441 40 H 4.584987 8.497380 2.156068 9.953554 5.815337 41 H 5.640008 9.352900 2.136455 9.738879 5.285537 42 H 1.077141 6.814437 4.892907 8.220918 3.142381 43 H 7.503659 1.076251 9.764926 2.938961 8.436299 44 H 3.126614 8.501053 5.733561 8.715863 1.076988 45 H 9.008587 2.724170 11.278819 2.156087 9.527841 46 H 7.515377 4.023437 8.777903 2.138731 7.299391 47 H 10.822123 5.060440 13.114496 3.397067 10.976553 48 H 9.635792 5.881504 11.055456 3.397677 9.127382 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799905 6.114935 8.060057 7.489068 8.365824 33 H 5.695714 4.976584 6.799548 6.207704 7.024838 34 H 6.917454 6.425323 8.151060 7.736784 8.517306 35 H 6.166105 4.570937 7.090863 5.750995 6.917339 36 H 7.647266 6.265140 8.686718 7.492902 8.623346 37 H 6.512487 5.468111 7.586731 6.707428 7.675677 38 H 6.887035 5.273268 7.747554 6.349553 7.517241 39 H 8.693801 6.914041 9.572511 7.983132 9.260669 40 H 11.119434 10.201010 12.348092 11.524694 12.538555 41 H 11.113132 9.380838 12.035432 10.449441 11.737702 42 H 9.182983 8.602593 10.339691 9.826455 10.637120 43 H 2.913317 4.307053 4.246294 5.305730 5.284606 44 H 9.819658 8.462278 10.591222 9.341209 10.375249 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341797 3.322684 0.000000 34 H 9.886252 2.565250 1.773227 0.000000 35 H 8.152822 3.051509 4.234176 4.681993 0.000000 36 H 9.892001 2.505139 4.715656 4.516769 1.771068 37 H 8.973407 2.479926 4.891433 4.823015 1.768440 38 H 8.688042 4.021712 2.538031 3.479887 3.448045 39 H 10.405986 4.269860 4.487346 4.652018 3.446334 40 H 13.891142 4.515128 6.118418 4.702040 6.468374 41 H 12.874697 5.757680 6.553064 6.206231 5.492559 42 H 11.936019 4.685964 3.633565 2.541750 6.704952 43 H 6.618127 5.157121 4.593342 5.157133 5.899026 44 H 11.396605 6.843618 4.766000 5.174035 7.100787 45 H 4.570970 6.836613 5.865807 6.895556 6.650232 46 H 4.586521 5.539872 4.524995 5.958791 3.686480 47 H 2.666466 8.938913 7.668178 8.969826 8.116815 48 H 2.667200 8.010816 6.718884 8.293368 5.949805 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789102 0.000000 39 H 3.046415 4.599166 2.390649 0.000000 40 H 4.994801 6.192356 5.970177 4.938494 0.000000 41 H 4.430767 6.196508 4.715910 2.495081 4.285203 42 H 6.209645 6.989638 4.556372 5.338332 4.225048 43 H 6.830802 5.667529 6.562429 8.233629 9.334850 44 H 7.100683 8.264438 3.741265 4.581372 6.583573 45 H 7.981704 6.759220 7.385324 9.195610 11.159093 46 H 5.409112 4.818935 4.404797 5.906564 9.444297 47 H 9.681149 8.514764 8.760335 10.623425 13.249250 48 H 7.714000 7.088244 6.465800 7.962784 11.861794 41 42 43 44 45 41 H 0.000000 42 H 6.128610 0.000000 43 H 10.391717 7.460989 0.000000 44 H 5.482545 4.154861 9.288141 0.000000 45 H 11.553769 9.165545 2.252270 10.218933 0.000000 46 H 8.366619 8.073699 4.772871 7.742192 4.281011 47 H 13.082166 11.133663 4.696164 11.496043 2.449882 48 H 10.389613 10.275743 6.323411 9.379303 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896756 0.0622118 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2937128411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538887949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3411 477. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000563 -0.000003472 -0.000002232 2 9 0.000000343 -0.000003689 -0.000000877 3 9 0.000000123 -0.000000306 -0.000000963 4 8 -0.000000192 0.000001626 0.000000517 5 7 -0.000000519 -0.000002054 0.000002988 6 7 0.000000443 0.000000191 -0.000001249 7 7 -0.000001110 -0.000000128 0.000004130 8 7 -0.000000997 -0.000002127 0.000004929 9 7 -0.000000516 0.000005489 0.000000908 10 6 -0.000000195 -0.000000611 0.000000180 11 6 0.000000541 -0.000000621 -0.000002016 12 6 -0.000000192 -0.000002040 0.000001346 13 6 0.000000207 -0.000000279 -0.000000528 14 6 0.000000774 0.000001082 -0.000003194 15 6 0.000000511 -0.000001065 -0.000001765 16 6 0.000000309 -0.000001911 -0.000000794 17 6 -0.000000002 0.000001339 0.000000049 18 6 0.000000373 -0.000000577 -0.000001278 19 6 -0.000000017 -0.000002050 -0.000001171 20 6 -0.000000059 0.000001348 -0.000000180 21 6 -0.000000744 -0.000003279 0.000003516 22 6 0.000000510 -0.000002483 -0.000001688 23 6 0.000000512 -0.000000262 -0.000000548 24 6 0.000000080 0.000000642 -0.000000894 25 6 -0.000001521 -0.000000739 0.000005315 26 6 0.000000210 0.000000016 -0.000000978 27 6 -0.000000084 0.000002592 -0.000000174 28 6 -0.000000034 0.000001204 -0.000000440 29 6 -0.000000085 0.000003846 0.000000152 30 6 -0.000000152 0.000003170 0.000000129 31 6 0.000000054 0.000004363 0.000000418 32 1 0.000000731 -0.000001987 -0.000002554 33 1 -0.000000337 -0.000001716 0.000001657 34 1 -0.000000103 -0.000003387 0.000000803 35 1 0.000000597 0.000002333 -0.000002746 36 1 0.000000772 0.000001324 -0.000003465 37 1 0.000001147 0.000000740 -0.000004692 38 1 -0.000000478 0.000001508 0.000001913 39 1 -0.000000159 0.000002613 0.000000321 40 1 0.000000485 -0.000003328 -0.000001320 41 1 -0.000000084 0.000002690 0.000000013 42 1 -0.000000734 -0.000004589 0.000003208 43 1 0.000000486 -0.000003433 -0.000001641 44 1 -0.000001595 0.000000320 0.000006453 45 1 0.000000335 -0.000001493 -0.000001162 46 1 -0.000000029 0.000003133 -0.000000363 47 1 0.000000091 0.000000695 -0.000000435 48 1 -0.000000262 0.000005362 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006453 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000068 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= -8.64D-12 DEPred=-1.78D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.19512187D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005367 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 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2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 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0.00001 0.00001 0.00984 D103 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13166 -0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000054 0.000004 NO Predicted change in Energy=-2.709467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575619 2.602848 2 9 0 -3.555523 -0.939181 1.736271 3 9 0 -6.925960 -0.954078 -1.501471 4 8 0 -0.782201 0.310118 -1.217514 5 7 0 -2.177648 1.986194 0.806220 6 7 0 1.561670 -1.046296 0.238714 7 7 0 -1.968555 2.726218 -0.303406 8 7 0 -3.789707 3.459429 0.799804 9 7 0 8.652790 0.785438 -1.743771 10 6 0 -1.501964 -0.187031 -0.117409 11 6 0 -0.865048 -1.549585 0.272177 12 6 0 -1.371987 0.812377 1.051559 13 6 0 -2.968244 -0.396570 -0.486171 14 6 0 -0.773334 -2.476932 -0.936285 15 6 0 0.490028 -1.368835 0.889346 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408108 -0.224624 -1.795766 18 6 0 2.653993 -0.937612 1.067528 19 6 0 -5.261124 -0.958798 0.142360 20 6 0 -4.735914 -0.409054 -2.155703 21 6 0 -3.272550 2.426772 1.439556 22 6 0 2.394061 -1.187741 2.387600 23 6 0 -5.639509 -0.773199 -1.175253 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960280 3.596857 -0.258823 26 6 0 5.119908 -0.548003 1.251930 27 6 0 4.023255 -0.240631 -0.870645 28 6 0 6.329635 -0.198294 0.684501 29 6 0 5.228518 0.109795 -1.449150 30 6 0 6.390534 0.133391 -0.673015 31 6 0 7.638625 0.493319 -1.263961 32 1 0 -1.521604 -1.989190 1.023962 33 1 0 -0.327878 1.109784 1.131705 34 1 0 -1.694862 0.379527 1.993341 35 1 0 -0.095330 -2.053767 -1.672940 36 1 0 -1.753116 -2.610067 -1.391947 37 1 0 -0.396285 -3.451840 -0.632652 38 1 0 -1.016342 1.248798 -1.307201 39 1 0 -2.679267 0.054688 -2.541715 40 1 0 -5.972496 -1.239917 0.903190 41 1 0 -5.070490 -0.274801 -3.173316 42 1 0 -3.641612 1.975405 2.345258 43 1 0 3.068412 -1.165644 3.226097 44 1 0 -3.080684 4.355174 -1.014047 45 1 0 5.090462 -0.809710 2.300134 46 1 0 3.118763 -0.260757 -1.459933 47 1 0 7.229062 -0.182798 1.282639 48 1 0 5.277247 0.366217 -2.497531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524683 4.239918 6.278901 0.000000 5 N 4.943243 3.364722 6.042938 2.975232 0.000000 6 N 2.557740 5.332899 8.664676 3.074767 4.847738 7 N 5.856310 4.484852 6.289341 2.842634 1.350046 8 N 7.009584 4.503286 5.883111 4.799252 2.183849 9 N 9.330414 12.811241 15.677438 9.461603 11.191187 10 C 3.789589 2.866873 5.650108 1.405506 2.456124 11 C 2.830833 3.123270 6.343115 2.384226 3.809180 12 C 3.546228 2.881773 6.362778 2.397666 1.444690 13 C 4.969325 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153048 6.363437 2.801217 4.992786 15 C 1.744154 4.155522 7.802878 2.979313 4.287146 16 C 5.207236 1.352726 3.580033 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629336 18 C 2.534165 6.245423 9.918444 4.311111 5.653466 19 C 6.516567 2.334526 2.339633 4.849758 4.315265 20 C 7.348908 4.101441 2.349760 4.126651 4.588565 21 C 5.786602 3.390834 5.781625 4.212135 1.339416 22 C 1.711089 5.990288 10.101596 5.032799 5.785771 23 C 7.458878 3.584344 1.339437 4.976827 4.850255 24 C 3.972556 7.617690 11.062501 5.106267 6.648225 25 C 6.974715 4.991028 6.162938 4.057804 2.083522 26 C 4.695920 8.697741 12.363214 6.455186 7.737903 27 C 4.961596 8.044989 10.990553 4.849335 6.798663 28 C 6.066682 9.968524 13.455871 7.379319 8.784114 29 C 6.276375 9.402480 12.201061 6.018516 7.966107 30 C 6.750103 10.289758 13.386484 7.195544 8.890150 31 C 8.173336 11.677430 14.638254 8.422947 10.142659 32 H 2.790240 2.397233 6.054447 3.295109 4.035032 33 H 3.243326 3.870587 7.397826 2.522837 2.072604 34 H 3.182738 2.295024 6.430909 3.338766 2.055169 35 H 4.383061 4.983769 6.920710 2.503429 5.177216 36 H 4.821975 3.978225 5.432551 3.082301 5.112512 37 H 3.909368 4.680387 7.044878 3.826659 5.900493 38 H 5.133784 4.527407 6.309832 0.971590 2.521692 39 H 6.389514 4.478478 4.487105 2.327576 3.897564 40 H 6.933896 2.574146 2.602536 5.817143 4.981774 41 H 8.296693 5.180788 2.588290 4.749391 5.414549 42 H 5.646907 2.978773 5.845181 4.862382 2.124134 43 H 2.443596 6.793186 11.058125 6.062242 6.581112 44 H 7.928753 5.984974 6.573575 4.656920 3.121043 45 H 4.426280 8.665319 12.604263 6.936572 7.929331 46 H 4.887388 7.431155 10.068708 3.949961 6.183544 47 H 6.765480 10.820590 14.446827 8.406788 9.665283 48 H 7.096326 9.881648 12.314771 6.193424 8.313517 6 7 8 9 10 6 N 0.000000 7 N 5.195021 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587455 10.892853 12.978279 0.000000 10 C 3.201720 2.956234 4.401331 10.330043 0.000000 11 C 2.478584 4.453259 5.824280 10.005279 1.553703 12 C 3.566752 2.419630 3.593833 10.407245 1.543436 13 C 4.633327 3.283990 4.146958 11.748495 1.526391 14 C 2.979864 5.376045 6.881344 10.007343 2.538722 15 C 1.294515 4.923083 6.452618 8.843352 2.525519 16 C 5.501962 4.074039 4.241493 12.865148 2.558287 17 C 5.432583 3.606511 4.522703 12.103231 2.540016 18 C 1.375468 6.055663 7.805570 6.845281 4.386277 19 C 6.824035 4.961760 4.702981 14.149094 3.846347 20 C 6.767487 4.573753 4.959384 13.448193 3.829147 21 C 6.072389 2.197268 1.320271 12.451558 3.520096 22 C 2.308807 6.449263 7.896598 7.754570 4.738723 23 C 7.343764 5.146061 5.023720 14.388272 4.310674 24 C 2.447192 6.821705 8.732722 5.378979 5.498698 25 C 6.500342 1.320424 1.351861 12.040454 4.057646 26 C 3.733090 7.961526 9.779835 4.820119 6.771601 27 C 2.817654 6.710122 8.804727 4.821594 5.576583 28 C 4.863262 8.853738 10.760730 3.501611 7.872555 29 C 4.198953 7.743143 9.879586 3.502704 6.867389 30 C 5.053795 8.759779 10.810599 2.586403 7.918516 31 C 6.446536 9.909914 11.985979 1.159346 9.237306 32 H 3.318469 4.919018 5.906097 10.903082 2.133281 33 H 3.002749 2.713710 4.197053 9.435357 2.149533 34 H 3.964428 3.294983 3.911356 11.009299 2.193960 35 H 2.723062 5.313459 7.082246 9.197593 2.807668 36 H 4.011514 5.450438 6.766850 10.951535 2.749296 37 H 3.221724 6.383481 7.831531 10.053600 3.485251 38 H 3.781992 2.024125 4.125277 9.690068 1.926925 39 H 5.189268 3.556995 4.898070 11.383595 2.705870 40 H 7.565889 5.763475 5.182578 15.000249 4.704875 41 H 7.498180 5.183098 5.600943 13.838213 4.699006 42 H 6.375135 3.221530 2.147717 13.011091 3.913943 43 H 3.347980 7.278393 8.620440 7.726034 5.746742 44 H 7.231649 2.096507 2.143624 12.286168 4.891620 45 H 4.093629 8.313298 9.966641 5.620306 7.049278 46 H 2.434546 6.011687 8.165363 5.639197 4.812372 47 H 5.827070 9.776199 11.615172 3.481902 8.842566 48 H 4.825738 7.930034 10.131635 3.483990 7.206162 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889661 3.057472 0.000000 15 C 1.499933 2.872472 3.846685 2.481309 0.000000 16 C 3.167770 3.064628 1.389799 3.847739 4.481991 17 C 3.535402 3.650811 1.392152 3.571223 4.869755 18 C 3.659336 4.389901 5.858008 4.258091 2.213695 19 C 4.437495 4.369107 2.443041 4.858854 5.813937 20 C 4.709460 4.805667 2.431492 4.633048 6.124048 21 C 4.792729 2.523679 3.431076 5.994749 5.372742 22 C 3.902273 4.468622 6.135048 4.768922 2.429588 23 C 5.049090 5.067987 2.784303 5.161344 6.495274 24 C 4.917639 5.528272 6.988321 5.287379 3.573092 25 C 5.581919 3.463107 3.999902 6.490963 6.154755 26 C 6.146770 6.635923 8.274184 6.575664 4.716039 27 C 5.187957 5.823429 7.003798 5.292694 4.105374 28 C 7.332084 7.776320 9.373384 7.633564 5.959289 29 C 6.545842 7.093224 8.268654 6.555640 5.487093 30 C 7.507947 7.980721 9.375633 7.629162 6.285987 31 C 8.879506 9.308842 10.672512 8.926971 7.694594 32 H 1.090641 2.805694 2.628631 2.154151 2.109413 33 H 2.845976 1.088594 3.443567 4.164078 2.621308 34 H 2.715229 1.085616 2.893407 4.194196 3.008209 35 H 2.151777 4.155421 3.522550 1.086930 2.716079 36 H 2.163931 4.222452 2.682636 1.088727 3.431713 37 H 2.158014 4.687441 3.996385 1.088487 2.727808 38 H 3.216873 2.425015 2.681651 3.752026 3.734431 39 H 3.712556 3.898037 2.124242 3.552335 4.882932 40 H 5.155589 5.039704 3.415712 5.652005 6.463825 41 H 5.584106 5.719305 3.413944 5.321582 6.972912 42 H 4.942927 2.859631 3.754554 6.230478 5.511267 43 H 4.934081 5.325253 7.128367 5.814113 3.485650 44 H 6.436582 4.442723 4.782298 7.211628 7.009790 45 H 6.334676 6.778890 8.536798 6.902039 4.844268 46 H 4.531228 5.256048 6.165899 4.509330 3.695564 47 H 8.270657 8.661513 10.351785 8.615395 6.853900 48 H 7.004953 7.550325 8.521475 6.865167 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614464 6.742097 0.000000 19 C 1.380241 2.780110 7.969031 0.000000 20 C 2.748864 1.388033 8.079561 2.420570 0.000000 21 C 3.406293 4.185162 6.825057 4.135121 4.807206 22 C 6.627504 7.217569 1.368473 7.980938 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881460 7.711502 1.466544 9.225500 9.080081 25 C 4.523832 4.143242 7.337621 5.119456 4.774762 26 C 9.087277 9.062013 2.503305 10.448240 10.429213 27 C 8.077986 7.488742 2.473292 9.367050 8.854534 28 C 10.277129 10.048684 3.768772 11.628326 11.426178 29 C 9.392897 8.650046 3.749521 10.663367 10.002916 30 C 10.419166 9.869252 4.258906 11.731106 11.237903 31 C 11.761241 11.082805 5.685944 13.057178 12.439400 32 H 2.761582 3.824063 4.306196 3.977806 4.789455 33 H 4.117272 4.454048 3.617665 5.440106 5.704796 34 H 2.947996 4.202088 4.637297 4.235029 5.204270 35 H 4.566872 3.786205 4.039151 5.583878 4.947035 36 H 3.394651 2.931281 5.316835 4.169761 3.784820 37 H 4.568019 4.564957 4.303039 5.521100 5.514581 38 H 3.952273 2.851353 4.887851 4.999288 4.159765 39 H 3.342426 1.079659 6.515747 3.859715 2.143328 40 H 2.146653 3.858921 8.633349 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079583 42 H 3.345647 4.694968 7.053574 4.010627 5.209779 43 H 7.539527 8.249239 2.209788 8.884446 9.510189 44 H 5.392088 4.657557 8.076698 5.859172 5.171173 45 H 9.207920 9.452218 2.733507 10.575138 10.796882 46 H 7.318931 6.535606 2.657481 8.560205 7.886827 47 H 11.204510 11.073741 4.641905 12.566112 12.451267 48 H 9.732036 8.733669 4.614226 10.944494 10.048944 21 22 23 24 25 21 C 0.000000 22 C 6.787781 0.000000 23 C 4.762304 8.797955 0.000000 24 C 7.878576 2.532867 9.734272 0.000000 25 C 2.085930 7.652771 5.207255 8.105097 0.000000 26 C 8.906057 3.021466 11.032089 1.398743 9.206068 27 C 8.104371 3.763967 9.682222 1.398494 7.991896 28 C 9.983137 4.400942 12.126401 2.417226 10.079462 29 C 9.272603 4.943521 10.907278 2.417659 8.979582 30 C 10.153707 5.204283 12.074606 2.792577 9.980225 31 C 11.406182 6.607973 13.338695 4.219634 11.089591 32 H 4.768569 4.223062 4.824140 5.677384 5.909251 33 H 3.240421 3.776882 6.089426 4.642012 3.879258 34 H 2.643292 4.396710 5.189317 5.919739 4.126105 35 H 6.313286 4.840976 5.711871 4.818387 6.491319 36 H 5.974599 5.788528 4.304079 6.340358 6.423949 37 H 6.864766 4.694049 5.912776 5.331809 7.509856 38 H 3.744699 5.587408 5.047728 5.585456 3.223565 39 H 4.672182 7.181952 3.363874 7.314762 4.223450 40 H 4.584976 8.497380 2.156069 9.953545 5.815334 41 H 5.640006 9.352901 2.136454 9.738870 5.285546 42 H 1.077141 6.814443 4.892895 8.220882 3.142381 43 H 7.503664 1.076251 9.764926 2.938961 8.436303 44 H 3.126614 8.501055 5.733567 8.715810 1.076988 45 H 9.008628 2.724177 11.278827 2.156086 9.527882 46 H 7.515234 4.023431 8.777869 2.138730 7.299221 47 H 10.822123 5.060444 13.114494 3.397067 10.976548 48 H 9.635641 5.881501 11.055418 3.397676 9.127196 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709177 3.710024 2.447097 2.447447 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695707 4.976483 6.799524 6.207602 7.024772 34 H 6.917449 6.425253 8.151042 7.736711 8.517258 35 H 6.166109 4.570982 7.090873 5.751038 6.917366 36 H 7.647264 6.265177 8.686722 7.492939 8.623367 37 H 6.512473 5.468166 7.586728 6.707483 7.675704 38 H 6.887032 5.273189 7.747537 6.349469 7.517190 39 H 8.693797 6.914007 9.572501 7.983095 9.260644 40 H 11.119433 10.200985 12.348086 11.524667 12.538538 41 H 11.113130 9.380813 12.035425 10.449414 11.737684 42 H 9.182983 8.602501 10.339673 9.826354 10.637055 43 H 2.913324 4.307049 4.246299 5.305727 5.284607 44 H 9.819649 8.462147 10.591186 9.341060 10.375150 45 H 1.080782 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341727 3.322683 0.000000 34 H 9.886199 2.565255 1.773228 0.000000 35 H 8.152850 3.051509 4.234166 4.681991 0.000000 36 H 9.892026 2.505135 4.715656 4.516773 1.771068 37 H 8.973439 2.479930 4.891425 4.823018 1.768440 38 H 8.687984 4.021713 2.538025 3.479885 3.448038 39 H 10.405957 4.269856 4.487346 4.652022 3.446314 40 H 13.891122 4.515134 6.118417 4.702040 6.468375 41 H 12.874675 5.757678 6.553064 6.206235 5.492547 42 H 11.935945 4.685965 3.633572 2.541753 6.704943 43 H 6.618129 5.157118 4.593346 5.157133 5.899033 44 H 11.396489 6.843622 4.765999 5.174037 7.100775 45 H 4.570972 6.836608 5.865841 6.895581 6.650220 46 H 4.586522 5.539875 4.524854 5.958696 3.686550 47 H 2.666467 8.938911 7.668174 8.969824 8.116816 48 H 2.667200 8.010819 6.718755 8.293275 5.949862 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789101 0.000000 39 H 3.046414 4.599159 2.390658 0.000000 40 H 4.994811 6.192377 5.970176 4.938495 0.000000 41 H 4.430769 6.196510 4.715915 2.495081 4.285202 42 H 6.209644 6.989640 4.556364 5.338330 4.225030 43 H 6.830799 5.667518 6.562434 8.233631 9.334850 44 H 7.100692 8.264437 3.741259 4.581385 6.583572 45 H 7.981686 6.759177 7.385349 9.195617 11.159103 46 H 5.409167 4.819021 4.404677 5.906515 9.444263 47 H 9.681145 8.514746 8.760333 10.623421 13.249250 48 H 7.714051 7.088322 6.465687 7.962733 11.861758 41 42 43 44 45 41 H 0.000000 42 H 6.128603 0.000000 43 H 10.391718 7.460997 0.000000 44 H 5.482558 4.154860 9.288144 0.000000 45 H 11.553776 9.165589 2.252285 10.218975 0.000000 46 H 8.366586 8.073572 4.772865 7.742014 4.281010 47 H 13.082163 11.133668 4.696172 11.496035 2.449883 48 H 10.389575 10.275609 6.323407 9.379100 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896743 0.0622123 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2953378598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2555137996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3325 2923. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000710 -0.000003302 -0.000001872 2 9 0.000000391 -0.000003642 -0.000001223 3 9 0.000000414 -0.000000269 -0.000000811 4 8 -0.000000167 0.000001144 0.000000738 5 7 -0.000000876 -0.000001734 0.000003104 6 7 0.000000241 0.000000248 -0.000001571 7 7 -0.000000807 -0.000000426 0.000003900 8 7 -0.000001381 -0.000002873 0.000005412 9 7 -0.000000199 0.000005372 0.000000841 10 6 0.000000337 0.000000003 -0.000000406 11 6 0.000000442 -0.000000763 -0.000001960 12 6 -0.000000371 -0.000001817 0.000001321 13 6 -0.000000083 -0.000000442 0.000000090 14 6 0.000000794 0.000000974 -0.000003448 15 6 0.000000427 -0.000001109 -0.000001869 16 6 0.000000104 -0.000002114 -0.000000710 17 6 -0.000000102 0.000001332 -0.000000182 18 6 0.000000255 -0.000000610 -0.000001263 19 6 0.000000764 -0.000001970 -0.000000739 20 6 0.000000093 0.000001421 -0.000000284 21 6 -0.000000976 -0.000002914 0.000003885 22 6 0.000000445 -0.000002564 -0.000001588 23 6 -0.000000282 -0.000000371 -0.000000909 24 6 0.000000305 0.000000732 -0.000000733 25 6 -0.000001097 -0.000000515 0.000005364 26 6 0.000000194 -0.000000000 -0.000000666 27 6 0.000000148 0.000002644 -0.000000627 28 6 0.000000203 0.000001248 -0.000000338 29 6 -0.000000232 0.000003829 -0.000000022 30 6 -0.000000071 0.000003117 -0.000000022 31 6 -0.000000653 0.000004486 0.000000623 32 1 0.000000642 -0.000001934 -0.000002614 33 1 -0.000000400 -0.000001682 0.000001798 34 1 -0.000000062 -0.000003398 0.000000677 35 1 0.000000626 0.000002286 -0.000002722 36 1 0.000000858 0.000001371 -0.000003409 37 1 0.000001112 0.000000756 -0.000004662 38 1 -0.000000595 0.000001456 0.000001970 39 1 -0.000000150 0.000002667 0.000000346 40 1 0.000000364 -0.000003341 -0.000001381 41 1 -0.000000058 0.000002695 -0.000000086 42 1 -0.000000460 -0.000004516 0.000002884 43 1 0.000000519 -0.000003510 -0.000001602 44 1 -0.000001551 0.000000374 0.000006295 45 1 0.000000355 -0.000001438 -0.000001266 46 1 0.000000031 0.000003117 -0.000000337 47 1 0.000000075 0.000000697 -0.000000399 48 1 -0.000000272 0.000005286 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000087 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= -3.37D-11 DEPred=-2.71D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.93371655D-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= 1.88954770D-03 Quartic linear search produced a step of -0.20615. Iteration 1 RMS(Cart)= 0.00001278 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 -0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 -0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 -0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 -0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 -0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 -0.00000 0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 -0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 -0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 0.00000 2.13909 A28 2.11044 0.00000 -0.00000 0.00000 -0.00000 2.11043 A29 2.03366 0.00000 -0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 0.00000 -0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 -0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 -0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 -0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 -0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 0.00000 2.25077 A60 2.06753 -0.00000 -0.00000 0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 -0.00000 -0.00000 -0.00000 -0.00000 2.12506 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 0.00000 -0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A71 2.07557 0.00000 -0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D2 -3.12914 0.00000 -0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 0.00000 0.00000 -0.00000 0.00000 3.13655 D5 -2.88132 -0.00000 -0.00000 0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 -0.00000 0.00000 0.00000 -0.80444 D7 1.31890 0.00000 -0.00000 0.00000 0.00000 1.31890 D8 3.02608 0.00000 0.00000 -0.00000 -0.00000 3.02608 D9 0.01506 0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01363 -0.00000 0.00000 -0.00000 -0.00000 -1.01363 D11 1.06095 0.00000 0.00000 -0.00000 0.00000 1.06095 D12 3.12926 -0.00000 0.00000 -0.00000 -0.00000 3.12926 D13 1.96712 -0.00000 0.00000 -0.00000 -0.00000 1.96712 D14 -2.24149 0.00000 0.00000 -0.00000 -0.00000 -2.24149 D15 -0.17318 -0.00000 0.00000 -0.00000 -0.00000 -0.17318 D16 -0.02151 0.00000 0.00000 0.00000 0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 0.00000 0.00000 3.12559 D18 -3.01523 0.00000 -0.00000 0.00000 0.00000 -3.01523 D19 0.13187 -0.00000 -0.00000 0.00000 0.00000 0.13187 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D23 -3.13794 -0.00000 -0.00000 0.00000 -0.00000 -3.13794 D24 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D25 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D26 0.01748 -0.00000 -0.00000 -0.00000 -0.00000 0.01748 D27 -3.12991 -0.00000 -0.00000 -0.00000 -0.00000 -3.12991 D28 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D29 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 0.00000 -0.00000 -0.00000 -0.00000 -0.91703 D31 1.23542 0.00000 -0.00000 -0.00000 -0.00000 1.23541 D32 -2.99780 0.00000 -0.00000 -0.00000 -0.00000 -2.99780 D33 -2.97828 -0.00000 -0.00000 -0.00000 -0.00000 -2.97828 D34 -0.82584 -0.00000 -0.00000 -0.00000 -0.00000 -0.82584 D35 1.22413 -0.00000 -0.00000 -0.00000 -0.00000 1.22413 D36 1.17781 0.00000 -0.00000 -0.00000 -0.00000 1.17780 D37 -2.95294 0.00000 -0.00000 -0.00000 -0.00000 -2.95294 D38 -0.90297 0.00000 -0.00000 -0.00000 -0.00000 -0.90297 D39 1.28848 0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 -0.00000 0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 -0.00000 0.00000 0.00000 1.26326 D48 -3.03714 -0.00000 -0.00000 -0.00000 -0.00000 -3.03714 D49 0.10528 -0.00000 -0.00000 -0.00000 -0.00000 0.10528 D50 1.18708 -0.00000 -0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 -0.00000 -0.00000 -0.00000 -1.95369 D52 -0.93404 0.00000 -0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 -0.00000 -0.00000 -0.00000 2.20838 D54 1.12746 0.00000 0.00000 -0.00000 -0.00000 1.12746 D55 -0.97146 0.00000 0.00000 -0.00000 -0.00000 -0.97147 D56 -3.06656 0.00000 0.00000 -0.00000 -0.00000 -3.06656 D57 -1.03908 0.00000 0.00000 -0.00000 -0.00000 -1.03908 D58 -3.13801 0.00000 0.00000 -0.00000 -0.00000 -3.13801 D59 1.05009 0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11160 -0.00000 0.00000 -0.00000 -0.00000 -3.11160 D61 1.07266 -0.00000 0.00000 -0.00000 -0.00000 1.07266 D62 -1.02243 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 -0.00000 -0.00001 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-0.00000 -0.00000 -0.00000 0.00100 D82 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D83 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D85 0.00380 0.00000 -0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 -0.00000 0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D88 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 -0.00001 0.00001 0.00000 -3.05219 D90 0.08931 -0.00000 -0.00001 0.00001 0.00000 0.08931 D91 0.09315 -0.00000 -0.00001 0.00001 0.00000 0.09315 D92 -3.04855 -0.00000 -0.00001 0.00001 -0.00000 -3.04855 D93 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 D101 -3.13870 -0.00000 -0.00000 0.00000 -0.00000 -3.13870 D102 0.00984 -0.00000 -0.00000 0.00000 -0.00000 0.00984 D103 0.00299 0.00000 -0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 -0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 -0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 -0.00000 0.00000 0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.163158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741473 -1.575596 2.602851 2 9 0 -3.555523 -0.939192 1.736266 3 9 0 -6.925955 -0.954089 -1.501481 4 8 0 -0.782201 0.310129 -1.217509 5 7 0 -2.177660 1.986195 0.806228 6 7 0 1.561673 -1.046293 0.238714 7 7 0 -1.968567 2.726225 -0.303394 8 7 0 -3.789727 3.459422 0.799813 9 7 0 8.652802 0.785404 -1.743777 10 6 0 -1.501965 -0.187024 -0.117407 11 6 0 -0.865045 -1.549577 0.272177 12 6 0 -1.371994 0.812381 1.051564 13 6 0 -2.968243 -0.396568 -0.486172 14 6 0 -0.773329 -2.476923 -0.936286 15 6 0 0.490030 -1.368825 0.889347 16 6 0 -3.929120 -0.765145 0.447856 17 6 0 -3.408107 -0.224617 -1.795767 18 6 0 2.653995 -0.937603 1.067527 19 6 0 -5.261121 -0.958810 0.142352 20 6 0 -4.735910 -0.409052 -2.155707 21 6 0 -3.272566 2.426765 1.439563 22 6 0 2.394061 -1.187721 2.387601 23 6 0 -5.639506 -0.773206 -1.175260 24 6 0 3.949908 -0.572971 0.485803 25 6 0 -2.960296 3.596859 -0.258811 26 6 0 5.119911 -0.547999 1.251929 27 6 0 4.023261 -0.240641 -0.870650 28 6 0 6.329639 -0.198298 0.684498 29 6 0 5.228526 0.109777 -1.449156 30 6 0 6.390542 0.133376 -0.673020 31 6 0 7.638634 0.493294 -1.263967 32 1 0 -1.521601 -1.989184 1.023961 33 1 0 -0.327887 1.109792 1.131714 34 1 0 -1.694870 0.379526 1.993344 35 1 0 -0.095326 -2.053756 -1.672940 36 1 0 -1.753110 -2.610061 -1.391948 37 1 0 -0.396278 -3.451830 -0.632653 38 1 0 -1.016345 1.248809 -1.307195 39 1 0 -2.679265 0.054701 -2.541714 40 1 0 -5.972494 -1.239935 0.903180 41 1 0 -5.070486 -0.274796 -3.173320 42 1 0 -3.641627 1.975393 2.345262 43 1 0 3.068412 -1.165619 3.226099 44 1 0 -3.080702 4.355178 -1.014031 45 1 0 5.090463 -0.809698 2.300135 46 1 0 3.118770 -0.260769 -1.459939 47 1 0 7.229067 -0.182800 1.282638 48 1 0 5.277258 0.366189 -2.497539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429465 0.000000 3 F 8.719018 4.673654 0.000000 4 O 4.524676 4.239918 6.278901 0.000000 5 N 4.943233 3.364724 6.042938 2.975234 0.000000 6 N 2.557740 5.332900 8.664676 3.074770 4.847749 7 N 5.856299 4.484854 6.289342 2.842638 1.350046 8 N 7.009573 4.503287 5.883108 4.799255 2.183849 9 N 9.330413 12.811249 15.677443 9.461613 11.191217 10 C 3.789584 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123267 6.343114 2.384226 3.809180 12 C 3.546219 2.881774 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953797 4.153042 6.363433 2.801218 4.992788 15 C 1.744155 4.155521 7.802878 2.979312 4.287148 16 C 5.207234 1.352726 3.580033 3.719241 3.281146 17 C 6.196128 3.606606 3.604718 2.741480 3.629335 18 C 2.534165 6.245424 9.918444 4.311110 5.653474 19 C 6.516565 2.334526 2.339633 4.849758 4.315266 20 C 7.348907 4.101441 2.349760 4.126652 4.588564 21 C 5.786592 3.390835 5.781623 4.212138 1.339416 22 C 1.711089 5.990288 10.101596 5.032794 5.785769 23 C 7.458878 3.584344 1.339436 4.976827 4.850255 24 C 3.972557 7.617694 11.062502 5.106270 6.648240 25 C 6.974704 4.991030 6.162938 4.057807 2.083522 26 C 4.695920 8.697745 12.363214 6.455187 7.737916 27 C 4.961597 8.044995 10.990555 4.849343 6.798687 28 C 6.066681 9.968529 13.455873 7.379323 8.784132 29 C 6.276375 9.402487 12.201064 6.018525 7.966135 30 C 6.750103 10.289765 13.386486 7.195550 8.890174 31 C 8.173335 11.677438 14.638257 8.422955 10.142686 32 H 2.790243 2.397227 6.054446 3.295109 4.035030 33 H 3.243314 3.870588 7.397826 2.522839 2.072603 34 H 3.182730 2.295024 6.430908 3.338766 2.055169 35 H 4.383066 4.983764 6.920705 2.503430 5.177219 36 H 4.821980 3.978217 5.432547 3.082304 5.112513 37 H 3.909376 4.680380 7.044875 3.826660 5.900493 38 H 5.133775 4.527408 6.309834 0.971590 2.521696 39 H 6.389513 4.478477 4.487106 2.327577 3.897562 40 H 6.933895 2.574146 2.602535 5.817144 4.981775 41 H 8.296693 5.180788 2.588291 4.749392 5.414548 42 H 5.646897 2.978774 5.845178 4.862382 2.124133 43 H 2.443596 6.793186 11.058125 6.062236 6.581107 44 H 7.928741 5.984976 6.573576 4.656923 3.121043 45 H 4.426279 8.665321 12.604263 6.936571 7.929338 46 H 4.887389 7.431162 10.068710 3.949971 6.183570 47 H 6.765479 10.820595 14.446828 8.406790 9.665299 48 H 7.096327 9.881656 12.314774 6.193437 8.313549 6 7 8 9 10 6 N 0.000000 7 N 5.195032 0.000000 8 N 7.018103 2.251947 0.000000 9 N 7.587456 10.892886 12.978318 0.000000 10 C 3.201724 2.956235 4.401331 10.330052 0.000000 11 C 2.478584 4.453260 5.824279 10.005280 1.553703 12 C 3.566763 2.419630 3.593833 10.407266 1.543436 13 C 4.633329 3.283991 4.146957 11.748503 1.526391 14 C 2.979859 5.376048 6.881343 10.007335 2.538722 15 C 1.294515 4.923084 6.452619 8.843352 2.525519 16 C 5.501963 4.074041 4.241493 12.865155 2.558287 17 C 5.432584 3.606511 4.522700 12.103237 2.540017 18 C 1.375469 6.055670 7.805578 6.845281 4.386279 19 C 6.824035 4.961762 4.702980 14.149099 3.846347 20 C 6.767487 4.573753 4.959381 13.448198 3.829148 21 C 6.072400 2.197268 1.320270 12.451591 3.520097 22 C 2.308807 6.449259 7.896597 7.754569 4.738721 23 C 7.343764 5.146063 5.023718 14.388278 4.310674 24 C 2.447193 6.821720 8.732739 5.378979 5.498703 25 C 6.500353 1.320424 1.351861 12.040492 4.057647 26 C 3.733090 7.961538 9.779850 4.820118 6.771604 27 C 2.817655 6.710147 8.804753 4.821593 5.576591 28 C 4.863263 8.853756 10.760752 3.501610 7.872560 29 C 4.198954 7.743172 9.879619 3.502704 6.867398 30 C 5.053796 8.759805 10.810628 2.586403 7.918524 31 C 6.446536 9.909943 11.986013 1.159346 9.237314 32 H 3.318469 4.919017 5.906094 10.903081 2.133281 33 H 3.002764 2.713709 4.197053 9.435383 2.149533 34 H 3.964436 3.294982 3.911355 11.009320 2.193960 35 H 2.723058 5.313464 7.082247 9.197586 2.807669 36 H 4.011510 5.450441 6.766848 10.951528 2.749297 37 H 3.221717 6.383484 7.831529 10.053585 3.485251 38 H 3.781997 2.024130 4.125281 9.690085 1.926925 39 H 5.189270 3.556994 4.898066 11.383601 2.705870 40 H 7.565889 5.763478 5.182578 15.000255 4.704875 41 H 7.498181 5.183098 5.600938 13.838217 4.699006 42 H 6.375144 3.221530 2.147716 13.011122 3.913942 43 H 3.347980 7.278387 8.620436 7.726032 5.746740 44 H 7.231660 2.096506 2.143625 12.286209 4.891620 45 H 4.093629 8.313304 9.966650 5.620305 7.049279 46 H 2.434547 6.011716 8.165392 5.639197 4.812382 47 H 5.827070 9.776215 11.615193 3.481900 8.842570 48 H 4.825739 7.930070 10.131674 3.483991 7.206173 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889662 3.057471 0.000000 15 C 1.499933 2.872474 3.846685 2.481309 0.000000 16 C 3.167768 3.064628 1.389799 3.847734 4.481990 17 C 3.535403 3.650810 1.392152 3.571224 4.869755 18 C 3.659336 4.389908 5.858009 4.258089 2.213695 19 C 4.437493 4.369107 2.443041 4.858849 5.813936 20 C 4.709460 4.805666 2.431492 4.633048 6.124049 21 C 4.792728 2.523679 3.431076 5.994748 5.372743 22 C 3.902273 4.468621 6.135047 4.768923 2.429588 23 C 5.049089 5.067987 2.784303 5.161341 6.495274 24 C 4.917639 5.528284 6.988324 5.287375 3.573092 25 C 5.581920 3.463106 3.999902 6.490965 6.154757 26 C 6.146770 6.635933 8.274187 6.575661 4.716039 27 C 5.187958 5.823447 7.003804 5.292688 4.105376 28 C 7.332084 7.776334 9.373388 7.633559 5.959289 29 C 6.545843 7.093245 8.268661 6.555633 5.487094 30 C 7.507947 7.980739 9.375639 7.629155 6.285987 31 C 8.879506 9.308862 10.672519 8.926964 7.694594 32 H 1.090641 2.805692 2.628631 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164081 2.621311 34 H 2.715228 1.085615 2.893406 4.194195 3.008210 35 H 2.151777 4.155423 3.522548 1.086930 2.716079 36 H 2.163931 4.222453 2.682634 1.088726 3.431713 37 H 2.158014 4.687441 3.996384 1.088487 2.727808 38 H 3.216873 2.425016 2.681651 3.752027 3.734430 39 H 3.712558 3.898036 2.124242 3.552339 4.882933 40 H 5.155586 5.039704 3.415712 5.651999 6.463824 41 H 5.584107 5.719304 3.413945 5.321583 6.972912 42 H 4.942924 2.859630 3.754552 6.230474 5.511268 43 H 4.934082 5.325250 7.128366 5.814116 3.485650 44 H 6.436583 4.442722 4.782298 7.211631 7.009792 45 H 6.334676 6.778895 8.536799 6.902037 4.844268 46 H 4.531230 5.256069 6.165906 4.509322 3.695566 47 H 8.270657 8.661525 10.351788 8.615391 6.853900 48 H 7.004954 7.550349 8.521484 6.865158 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614465 6.742098 0.000000 19 C 1.380241 2.780110 7.969032 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406293 4.185160 6.825065 4.135121 4.807204 22 C 6.627504 7.217568 1.368473 7.980937 8.490258 23 C 2.357963 2.380152 8.592979 1.383375 1.382161 24 C 7.881463 7.711504 1.466544 9.225502 9.080082 25 C 4.523834 4.143242 7.337628 5.119457 4.774762 26 C 9.087280 9.062015 2.503305 10.448242 10.429214 27 C 8.077991 7.488746 2.473293 9.367054 8.854537 28 C 10.277133 10.048687 3.768772 11.628329 11.426179 29 C 9.392904 8.650051 3.749522 10.663371 10.002920 30 C 10.419171 9.869256 4.258906 11.731110 11.237906 31 C 11.761247 11.082810 5.685944 13.057183 12.439404 32 H 2.761579 3.824064 4.306196 3.977803 4.789456 33 H 4.117272 4.454048 3.617675 5.440106 5.704796 34 H 2.947996 4.202087 4.637304 4.235028 5.204268 35 H 4.566867 3.786205 4.039149 5.583873 4.947033 36 H 3.394645 2.931283 5.316833 4.169754 3.784820 37 H 4.568014 4.564959 4.303035 5.521095 5.514581 38 H 3.952275 2.851352 4.887852 4.999289 4.159765 39 H 3.342426 1.079659 6.515747 3.859714 2.143328 40 H 2.146653 3.858921 8.633350 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079584 42 H 3.345646 4.694965 7.053582 4.010625 5.209775 43 H 7.539527 8.249237 2.209788 8.884446 9.510188 44 H 5.392090 4.657556 8.076706 5.859174 5.171173 45 H 9.207921 9.452218 2.733507 10.575139 10.796882 46 H 7.318937 6.535611 2.657481 8.560209 7.886830 47 H 11.204514 11.073743 4.641905 12.566115 12.451268 48 H 9.732043 8.733675 4.614226 10.944500 10.048949 21 22 23 24 25 21 C 0.000000 22 C 6.787780 0.000000 23 C 4.762302 8.797955 0.000000 24 C 7.878592 2.532867 9.734274 0.000000 25 C 2.085930 7.652767 5.207256 8.105113 0.000000 26 C 8.906071 3.021465 11.032091 1.398743 9.206081 27 C 8.104396 3.763968 9.682225 1.398494 7.991922 28 C 9.983157 4.400942 12.126404 2.417226 10.079482 29 C 9.272632 4.943521 10.907282 2.417659 8.979615 30 C 10.153733 5.204282 12.074609 2.792577 9.980253 31 C 11.406212 6.607972 13.338699 4.219634 11.089624 32 H 4.768565 4.223064 4.824139 5.677384 5.909249 33 H 3.240420 3.776880 6.089426 4.642028 3.879258 34 H 2.643291 4.396710 5.189316 5.919751 4.126104 35 H 6.313287 4.840977 5.711867 4.818383 6.491322 36 H 5.974597 5.788529 4.304075 6.340355 6.423951 37 H 6.864765 4.694051 5.912774 5.331801 7.509858 38 H 3.744702 5.587402 5.047729 5.585462 3.223569 39 H 4.672179 7.181950 3.363874 7.314764 4.223447 40 H 4.584976 8.497380 2.156069 9.953547 5.815336 41 H 5.640003 9.352900 2.136454 9.738870 5.285544 42 H 1.077141 6.814442 4.892892 8.220897 3.142381 43 H 7.503661 1.076251 9.764926 2.938961 8.436297 44 H 3.126614 8.501051 5.733568 8.715826 1.076988 45 H 9.008637 2.724176 11.278827 2.156086 9.527889 46 H 7.515260 4.023432 8.777872 2.138731 7.299250 47 H 10.822141 5.060443 13.114496 3.397066 10.976566 48 H 9.635675 5.881501 11.055423 3.397677 9.127235 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695720 4.976507 6.799541 6.207629 7.024795 34 H 6.917459 6.425269 8.151055 7.736730 8.517275 35 H 6.166106 4.570975 7.090869 5.751031 6.917359 36 H 7.647262 6.265171 8.686718 7.492933 8.623362 37 H 6.512467 5.468153 7.586720 6.707469 7.675692 38 H 6.887036 5.273202 7.747544 6.349485 7.517203 39 H 8.693798 6.914011 9.572503 7.983100 9.260648 40 H 11.119436 10.200989 12.348089 11.524672 12.538542 41 H 11.113130 9.380815 12.035426 10.449416 11.737685 42 H 9.182997 8.602523 10.339692 9.826380 10.637080 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819663 8.462174 10.591207 9.341094 10.375180 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762541 0.000000 33 H 8.341751 3.322682 0.000000 34 H 9.886218 2.565251 1.773228 0.000000 35 H 8.152843 3.051509 4.234171 4.681991 0.000000 36 H 9.892019 2.505135 4.715659 4.516771 1.771068 37 H 8.973425 2.479930 4.891428 4.823016 1.768440 38 H 8.687999 4.021712 2.538026 3.479886 3.448039 39 H 10.405962 4.269858 4.487346 4.652020 3.446317 40 H 13.891127 4.515131 6.118417 4.702040 6.468369 41 H 12.874677 5.757680 6.553064 6.206234 5.492545 42 H 11.935972 4.685960 3.633571 2.541752 6.704941 43 H 6.618127 5.157120 4.593342 5.157132 5.899035 44 H 11.396524 6.843620 4.765999 5.174036 7.100779 45 H 4.570972 6.836608 5.865848 6.895587 6.650219 46 H 4.586522 5.539876 4.524881 5.958714 3.686541 47 H 2.666467 8.938911 7.668189 8.969836 8.116813 48 H 2.667200 8.010819 6.718785 8.293297 5.949853 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929488 4.789101 0.000000 39 H 3.046421 4.599164 2.390656 0.000000 40 H 4.994802 6.192370 5.970177 4.938495 0.000000 41 H 4.430771 6.196512 4.715915 2.495081 4.285203 42 H 6.209639 6.989636 4.556366 5.338326 4.225030 43 H 6.830801 5.667522 6.562427 8.233628 9.334851 44 H 7.100695 8.264439 3.741263 4.581383 6.583575 45 H 7.981684 6.759174 7.385349 9.195617 11.159104 46 H 5.409160 4.819007 4.404695 5.906520 9.444267 47 H 9.681142 8.514738 8.760339 10.623423 13.249253 48 H 7.714044 7.088305 6.465707 7.962740 11.861763 41 42 43 44 45 41 H 0.000000 42 H 6.128599 0.000000 43 H 10.391717 7.460995 0.000000 44 H 5.482557 4.154860 9.288138 0.000000 45 H 11.553775 9.165597 2.252284 10.218982 0.000000 46 H 8.366588 8.073596 4.772865 7.742045 4.281010 47 H 13.082164 11.133685 4.696171 11.496054 2.449883 48 H 10.389579 10.275639 6.323406 9.379142 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896747 0.0622121 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949415115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551174512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1269 575. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000624 -0.000003357 -0.000002098 2 9 0.000000344 -0.000003671 -0.000001013 3 9 0.000000288 -0.000000281 -0.000000861 4 8 -0.000000189 0.000001373 0.000000710 5 7 -0.000000484 -0.000001945 0.000002927 6 7 0.000000340 0.000000306 -0.000001383 7 7 -0.000001101 -0.000000342 0.000004104 8 7 -0.000001141 -0.000002288 0.000005033 9 7 -0.000000311 0.000005461 0.000000854 10 6 0.000000082 -0.000000307 -0.000000113 11 6 0.000000506 -0.000000662 -0.000001937 12 6 -0.000000280 -0.000001827 0.000001320 13 6 0.000000059 -0.000000336 -0.000000291 14 6 0.000000779 0.000001029 -0.000003324 15 6 0.000000414 -0.000001088 -0.000001838 16 6 0.000000161 -0.000002031 -0.000000787 17 6 -0.000000034 0.000001339 0.000000012 18 6 0.000000319 -0.000000608 -0.000001269 19 6 0.000000394 -0.000001992 -0.000000968 20 6 -0.000000027 0.000001367 -0.000000191 21 6 -0.000000861 -0.000003177 0.000003691 22 6 0.000000540 -0.000002565 -0.000001676 23 6 0.000000131 -0.000000318 -0.000000771 24 6 0.000000171 0.000000658 -0.000000806 25 6 -0.000001369 -0.000000642 0.000005350 26 6 0.000000200 0.000000070 -0.000000831 27 6 0.000000026 0.000002532 -0.000000374 28 6 0.000000127 0.000001228 -0.000000478 29 6 -0.000000111 0.000003866 0.000000085 30 6 -0.000000037 0.000003145 0.000000098 31 6 -0.000000446 0.000004373 0.000000582 32 1 0.000000722 -0.000001991 -0.000002603 33 1 -0.000000377 -0.000001710 0.000001757 34 1 -0.000000076 -0.000003421 0.000000729 35 1 0.000000638 0.000002303 -0.000002741 36 1 0.000000827 0.000001366 -0.000003444 37 1 0.000001116 0.000000740 -0.000004678 38 1 -0.000000546 0.000001482 0.000001927 39 1 -0.000000164 0.000002629 0.000000331 40 1 0.000000405 -0.000003330 -0.000001361 41 1 -0.000000060 0.000002686 -0.000000035 42 1 -0.000000630 -0.000004599 0.000003139 43 1 0.000000502 -0.000003484 -0.000001629 44 1 -0.000001560 0.000000318 0.000006404 45 1 0.000000338 -0.000001468 -0.000001208 46 1 -0.000000025 0.000003139 -0.000000349 47 1 0.000000052 0.000000692 -0.000000438 48 1 -0.000000273 0.000005335 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001937 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 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= 6.32D-11 DEPred=-9.16D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.28396298D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001146 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 -0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 -0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 -0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 A66 2.00449 0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.677639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575617 2.602845 2 9 0 -3.555520 -0.939183 1.736269 3 9 0 -6.925962 -0.954082 -1.501467 4 8 0 -0.782203 0.310121 -1.217518 5 7 0 -2.177651 1.986195 0.806221 6 7 0 1.561670 -1.046293 0.238712 7 7 0 -1.968566 2.726217 -0.303407 8 7 0 -3.789709 3.459430 0.799817 9 7 0 8.652797 0.785427 -1.743765 10 6 0 -1.501964 -0.187028 -0.117412 11 6 0 -0.865047 -1.549582 0.272172 12 6 0 -1.371987 0.812379 1.051556 13 6 0 -2.968245 -0.396569 -0.486172 14 6 0 -0.773330 -2.476927 -0.936292 15 6 0 0.490028 -1.368832 0.889343 16 6 0 -3.929121 -0.765139 0.447860 17 6 0 -3.408111 -0.224622 -1.795767 18 6 0 2.653993 -0.937611 1.067526 19 6 0 -5.261123 -0.958801 0.142361 20 6 0 -4.735917 -0.409055 -2.155703 21 6 0 -3.272547 2.426774 1.439566 22 6 0 2.394060 -1.187740 2.387598 23 6 0 -5.639511 -0.773202 -1.175252 24 6 0 3.949905 -0.572972 0.485804 25 6 0 -2.960290 3.596857 -0.258817 26 6 0 5.119906 -0.547993 1.251934 27 6 0 4.023260 -0.240643 -0.870648 28 6 0 6.329634 -0.198286 0.684506 29 6 0 5.228525 0.109781 -1.449152 30 6 0 6.390538 0.133386 -0.673013 31 6 0 7.638629 0.493312 -1.263957 32 1 0 -1.521604 -1.989188 1.023955 33 1 0 -0.327878 1.109787 1.131702 34 1 0 -1.694860 0.379526 1.993338 35 1 0 -0.095321 -2.053764 -1.672942 36 1 0 -1.753110 -2.610058 -1.391959 37 1 0 -0.396287 -3.451837 -0.632657 38 1 0 -1.016349 1.248800 -1.307207 39 1 0 -2.679272 0.054691 -2.541717 40 1 0 -5.972494 -1.239921 0.903191 41 1 0 -5.070495 -0.274802 -3.173315 42 1 0 -3.641600 1.975408 2.345272 43 1 0 3.068411 -1.165646 3.226096 44 1 0 -3.080700 4.355173 -1.014041 45 1 0 5.090457 -0.809689 2.300140 46 1 0 3.118771 -0.260777 -1.459939 47 1 0 7.229060 -0.182782 1.282647 48 1 0 5.277257 0.366192 -2.497535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429463 0.000000 3 F 8.719015 4.673653 0.000000 4 O 4.524685 4.239918 6.278901 0.000000 5 N 4.943241 3.364721 6.042939 2.975234 0.000000 6 N 2.557740 5.332896 8.664677 3.074770 4.847739 7 N 5.856311 4.484847 6.289333 2.842636 1.350046 8 N 7.009580 4.503286 5.883118 4.799259 2.183849 9 N 9.330413 12.811241 15.677446 9.461611 11.191196 10 C 3.789589 2.866873 5.650109 1.405506 2.456125 11 C 2.830834 3.123269 6.343114 2.384226 3.809180 12 C 3.546227 2.881773 6.362779 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953793 4.153049 6.363439 2.801215 4.992788 15 C 1.744155 4.155519 7.802877 2.979315 4.287146 16 C 5.207232 1.352726 3.580032 3.719242 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245420 9.918444 4.311114 5.653468 19 C 6.516563 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101441 2.349760 4.126652 4.588566 21 C 5.786596 3.390837 5.781635 4.212141 1.339416 22 C 1.711089 5.990284 10.101595 5.032802 5.785771 23 C 7.458876 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617689 11.062503 5.106272 6.648229 25 C 6.974714 4.991025 6.162935 4.057808 2.083522 26 C 4.695920 8.697737 12.363214 6.455188 7.737901 27 C 4.961597 8.044991 10.990559 4.849344 6.798676 28 C 6.066681 9.968521 13.455873 7.379323 8.784114 29 C 6.276375 9.402482 12.201069 6.018525 7.966120 30 C 6.750103 10.289758 13.386489 7.195550 8.890157 31 C 8.173335 11.677430 14.638260 8.422953 10.142667 32 H 2.790242 2.397231 6.054443 3.295108 4.035031 33 H 3.243326 3.870588 7.397826 2.522839 2.072604 34 H 3.182734 2.295024 6.430909 3.338766 2.055169 35 H 4.383058 4.983772 6.920719 2.503431 5.177221 36 H 4.821978 3.978230 5.432554 3.082293 5.112511 37 H 3.909370 4.680384 7.044874 3.826659 5.900493 38 H 5.133787 4.527407 6.309830 0.971590 2.521696 39 H 6.389515 4.478477 4.487105 2.327577 3.897566 40 H 6.933892 2.574146 2.602534 5.817144 4.981773 41 H 8.296692 5.180788 2.588292 4.749391 5.414551 42 H 5.646897 2.978781 5.845198 4.862387 2.124133 43 H 2.443596 6.793182 11.058123 6.062245 6.581113 44 H 7.928753 5.984970 6.573568 4.656923 3.121043 45 H 4.426279 8.665312 12.604261 6.936573 7.929323 46 H 4.887389 7.431160 10.068716 3.949974 6.183563 47 H 6.765479 10.820586 14.446827 8.406790 9.665280 48 H 7.096326 9.881652 12.314781 6.193436 8.313535 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018094 2.251947 0.000000 9 N 7.587456 10.892871 12.978292 0.000000 10 C 3.201721 2.956232 4.401334 10.330046 0.000000 11 C 2.478584 4.453257 5.824282 10.005280 1.553703 12 C 3.566752 2.419630 3.593833 10.407249 1.543436 13 C 4.633328 3.283984 4.146963 11.748500 1.526391 14 C 2.979862 5.376043 6.881349 10.007339 2.538722 15 C 1.294515 4.923084 6.452618 8.843352 2.525519 16 C 5.501961 4.074033 4.241497 12.865151 2.558287 17 C 5.432585 3.606505 4.522711 12.103240 2.540016 18 C 1.375468 6.055670 7.805570 6.845280 4.386278 19 C 6.824034 4.961753 4.702986 14.149097 3.846348 20 C 6.767488 4.573747 4.959393 13.448202 3.829148 21 C 6.072389 2.197268 1.320271 12.451564 3.520100 22 C 2.308807 6.449269 7.896597 7.754569 4.738724 23 C 7.343765 5.146055 5.023728 14.388279 4.310675 24 C 2.447193 6.821716 8.732726 5.378979 5.498700 25 C 6.500347 1.320424 1.351861 12.040474 4.057647 26 C 3.733091 7.961531 9.779831 4.820117 6.771601 27 C 2.817654 6.710142 8.804742 4.821593 5.576589 28 C 4.863263 8.853746 10.760729 3.501610 7.872556 29 C 4.198953 7.743164 9.879603 3.502704 6.867394 30 C 5.053795 8.759795 10.810607 2.586403 7.918519 31 C 6.446536 9.909931 11.985989 1.159346 9.237309 32 H 3.318469 4.919015 5.906097 10.903082 2.133280 33 H 3.002750 2.713713 4.197052 9.435361 2.149533 34 H 3.964424 3.294982 3.911355 11.009300 2.193959 35 H 2.723057 5.313463 7.082256 9.197585 2.807672 36 H 4.011511 5.450431 6.766853 10.951529 2.749294 37 H 3.221727 6.383480 7.831533 10.053601 3.485251 38 H 3.781997 2.024128 4.125284 9.690081 1.926924 39 H 5.189271 3.556991 4.898078 11.383606 2.705870 40 H 7.565888 5.763469 5.182581 15.000252 4.704876 41 H 7.498182 5.183092 5.600954 13.838223 4.699006 42 H 6.375131 3.221530 2.147717 13.011090 3.913948 43 H 3.347980 7.278401 8.620439 7.726032 5.746744 44 H 7.231654 2.096506 2.143625 12.286193 4.891619 45 H 4.093630 8.313297 9.966630 5.620305 7.049276 46 H 2.434546 6.011713 8.165386 5.639197 4.812381 47 H 5.827071 9.776204 11.615167 3.481900 8.842565 48 H 4.825738 7.930061 10.131660 3.483991 7.206169 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481989 17 C 3.535401 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389901 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858856 5.813935 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431083 5.994754 5.372740 22 C 3.902273 4.468623 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161346 6.495273 24 C 4.917639 5.528273 6.988323 5.287377 3.573092 25 C 5.581920 3.463106 3.999901 6.490965 6.154757 26 C 6.146770 6.635920 8.274185 6.575664 4.716039 27 C 5.187958 5.823436 7.003804 5.292689 4.105375 28 C 7.332084 7.776319 9.373385 7.633564 5.959290 29 C 6.545843 7.093232 8.268661 6.555635 5.487094 30 C 7.507947 7.980724 9.375637 7.629159 6.285987 31 C 8.879505 9.308845 10.672517 8.926967 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715227 1.085616 2.893407 4.194195 3.008204 35 H 2.151777 4.155423 3.522557 1.086930 2.716076 36 H 2.163931 4.222451 2.682636 1.088726 3.431712 37 H 2.158014 4.687441 3.996384 1.088487 2.727810 38 H 3.216873 2.425017 2.681648 3.752024 3.734434 39 H 3.712556 3.898038 2.124242 3.552336 4.882934 40 H 5.155588 5.039704 3.415712 5.652008 6.463823 41 H 5.584105 5.719306 3.413945 5.321583 6.972912 42 H 4.942929 2.859630 3.754565 6.230484 5.511263 43 H 4.934082 5.325254 7.128367 5.814112 3.485650 44 H 6.436582 4.442722 4.782294 7.211629 7.009793 45 H 6.334677 6.778882 8.536796 6.902042 4.844269 46 H 4.531228 5.256061 6.165908 4.509321 3.695565 47 H 8.270657 8.661509 10.351785 8.615396 6.853901 48 H 7.004953 7.550336 8.521484 6.865160 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614463 6.742100 0.000000 19 C 1.380241 2.780109 7.969030 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406300 4.185171 6.825055 4.135129 4.807217 22 C 6.627502 7.217570 1.368473 7.980935 8.490259 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711506 1.466544 9.225500 9.080085 25 C 4.523830 4.143243 7.337626 5.119452 4.774762 26 C 9.087276 9.062016 2.503305 10.448238 10.429216 27 C 8.077990 7.488750 2.473293 9.367054 8.854542 28 C 10.277129 10.048688 3.768772 11.628325 11.426182 29 C 9.392902 8.650055 3.749521 10.663371 10.002925 30 C 10.419168 9.869259 4.258906 11.731108 11.237909 31 C 11.761244 11.082812 5.685943 13.057180 12.439408 32 H 2.761579 3.824059 4.306196 3.977801 4.789452 33 H 4.117273 4.454050 3.617667 5.440106 5.704798 34 H 2.947996 4.202087 4.637294 4.235028 5.204270 35 H 4.566878 3.786215 4.039145 5.583886 4.947045 36 H 3.394655 2.931278 5.316832 4.169765 3.784819 37 H 4.568016 4.564956 4.303042 5.521096 5.514578 38 H 3.952272 2.851349 4.887858 4.999286 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633347 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345660 4.694981 7.053567 4.010642 5.209795 43 H 7.539525 8.249240 2.209788 8.884443 9.510190 44 H 5.392083 4.657555 8.076706 5.859166 5.171170 45 H 9.207916 9.452218 2.733507 10.575134 10.796883 46 H 7.318938 6.535616 2.657481 8.560211 7.886837 47 H 11.204508 11.073743 4.641905 12.566110 12.451270 48 H 9.732043 8.733680 4.614226 10.944501 10.048956 21 22 23 24 25 21 C 0.000000 22 C 6.787777 0.000000 23 C 4.762314 8.797954 0.000000 24 C 7.878576 2.532867 9.734275 0.000000 25 C 2.085930 7.652774 5.207254 8.105106 0.000000 26 C 8.906050 3.021465 11.032090 1.398743 9.206070 27 C 8.104382 3.763968 9.682228 1.398494 7.991916 28 C 9.983133 4.400942 12.126403 2.417226 10.079468 29 C 9.272614 4.943521 10.907285 2.417659 8.979604 30 C 10.153710 5.204282 12.074610 2.792577 9.980239 31 C 11.406186 6.607972 13.338700 4.219634 11.089607 32 H 4.768570 4.223063 4.824136 5.677384 5.909249 33 H 3.240418 3.776884 6.089427 4.642014 3.879259 34 H 2.643291 4.396706 5.189317 5.919737 4.126104 35 H 6.313295 4.840970 5.711880 4.818380 6.491326 36 H 5.974604 5.788528 4.304081 6.340355 6.423946 37 H 6.864769 4.694050 5.912773 5.331811 7.509857 38 H 3.744705 5.587414 5.047726 5.585465 3.223570 39 H 4.672191 7.181954 3.363874 7.314768 4.223452 40 H 4.584983 8.497377 2.156068 9.953545 5.815330 41 H 5.640018 9.352902 2.136454 9.738874 5.285547 42 H 1.077141 6.814433 4.892912 8.220877 3.142381 43 H 7.503660 1.076251 9.764925 2.938961 8.436308 44 H 3.126614 8.501060 5.733561 8.715822 1.076988 45 H 9.008614 2.724175 11.278825 2.156086 9.527878 46 H 7.515252 4.023432 8.777877 2.138731 7.299248 47 H 10.822114 5.060443 13.114495 3.397066 10.976550 48 H 9.635659 5.881501 11.055427 3.397676 9.127225 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489070 8.365824 33 H 5.695704 4.976492 6.799523 6.207611 7.024776 34 H 6.917442 6.425256 8.151037 7.736714 8.517257 35 H 6.166104 4.570972 7.090867 5.751029 6.917358 36 H 7.647264 6.265169 8.686720 7.492931 8.623362 37 H 6.512479 5.468163 7.586734 6.707480 7.675705 38 H 6.887038 5.273204 7.747544 6.349485 7.517201 39 H 8.693802 6.914016 9.572507 7.983106 9.260653 40 H 11.119431 10.200989 12.348085 11.524671 12.538539 41 H 11.113133 9.380822 12.035430 10.449423 11.737691 42 H 9.182970 8.602506 10.339662 9.826359 10.637053 43 H 2.913322 4.307050 4.246298 5.305727 5.284606 44 H 9.819655 8.462171 10.591196 9.341086 10.375169 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341730 3.322685 0.000000 34 H 9.886199 2.565254 1.773227 0.000000 35 H 8.152843 3.051509 4.234166 4.681990 0.000000 36 H 9.892020 2.505137 4.715655 4.516773 1.771068 37 H 8.973440 2.479928 4.891427 4.823016 1.768440 38 H 8.687996 4.021712 2.538030 3.479887 3.448040 39 H 10.405966 4.269853 4.487347 4.652021 3.446325 40 H 13.891123 4.515131 6.118418 4.702041 6.468382 41 H 12.874683 5.757674 6.553066 6.206235 5.492557 42 H 11.935942 4.685967 3.633566 2.541751 6.704951 43 H 6.618127 5.157119 4.593349 5.157130 5.899027 44 H 11.396510 6.843619 4.766001 5.174036 7.100782 45 H 4.570971 6.836609 5.865833 6.895570 6.650218 46 H 4.586521 5.539875 4.524869 5.958704 3.686537 47 H 2.666466 8.938912 7.668170 8.969817 8.116812 48 H 2.667199 8.010819 6.718768 8.293282 5.949852 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929476 4.789100 0.000000 39 H 3.046408 4.599159 2.390653 0.000000 40 H 4.994816 6.192373 5.970174 4.938494 0.000000 41 H 4.430766 6.196507 4.715912 2.495081 4.285202 42 H 6.209653 6.989643 4.556370 5.338341 4.225045 43 H 6.830799 5.667519 6.562442 8.233634 9.334847 44 H 7.100687 8.264437 3.741262 4.581384 6.583565 45 H 7.981688 6.759187 7.385351 9.195620 11.159098 46 H 5.409156 4.819013 4.404698 5.906527 9.444269 47 H 9.681145 8.514754 8.760339 10.623426 13.249248 48 H 7.714041 7.088316 6.465706 7.962747 11.861764 41 42 43 44 45 41 H 0.000000 42 H 6.128620 0.000000 43 H 10.391719 7.460987 0.000000 44 H 5.482555 4.154861 9.288151 0.000000 45 H 11.553777 9.165568 2.252282 10.218973 0.000000 46 H 8.366595 8.073585 4.772866 7.742045 4.281010 47 H 13.082167 11.133652 4.696170 11.496041 2.449883 48 H 10.389587 10.275620 6.323407 9.379135 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2950175352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551934830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2383 895. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000645 -0.000003373 -0.000002070 2 9 0.000000381 -0.000003667 -0.000001075 3 9 0.000000192 -0.000000302 -0.000000935 4 8 -0.000000178 0.000001443 0.000000573 5 7 -0.000000841 -0.000001898 0.000003078 6 7 0.000000281 0.000000144 -0.000001417 7 7 -0.000000903 -0.000000220 0.000004108 8 7 -0.000001287 -0.000002553 0.000005187 9 7 -0.000000361 0.000005431 0.000000865 10 6 -0.000000034 -0.000000324 -0.000000052 11 6 0.000000501 -0.000000708 -0.000001984 12 6 -0.000000284 -0.000001979 0.000001328 13 6 0.000000038 -0.000000385 -0.000000212 14 6 0.000000780 0.000001067 -0.000003303 15 6 0.000000487 -0.000001086 -0.000001805 16 6 0.000000320 -0.000001967 -0.000000784 17 6 -0.000000012 0.000001339 -0.000000040 18 6 0.000000375 -0.000000566 -0.000001217 19 6 0.000000312 -0.000002037 -0.000000959 20 6 0.000000042 0.000001404 -0.000000284 21 6 -0.000000712 -0.000003143 0.000003669 22 6 0.000000415 -0.000002531 -0.000001616 23 6 0.000000177 -0.000000315 -0.000000627 24 6 0.000000171 0.000000681 -0.000000844 25 6 -0.000001252 -0.000000616 0.000005280 26 6 0.000000280 0.000000019 -0.000000803 27 6 0.000000058 0.000002649 -0.000000474 28 6 0.000000066 0.000001242 -0.000000479 29 6 -0.000000062 0.000003835 0.000000128 30 6 -0.000000083 0.000003171 -0.000000007 31 6 -0.000000406 0.000004376 0.000000589 32 1 0.000000715 -0.000001975 -0.000002586 33 1 -0.000000375 -0.000001700 0.000001713 34 1 -0.000000087 -0.000003366 0.000000740 35 1 0.000000602 0.000002299 -0.000002725 36 1 0.000000808 0.000001343 -0.000003446 37 1 0.000001126 0.000000748 -0.000004680 38 1 -0.000000512 0.000001474 0.000001933 39 1 -0.000000162 0.000002648 0.000000330 40 1 0.000000442 -0.000003340 -0.000001338 41 1 -0.000000086 0.000002700 -0.000000041 42 1 -0.000000614 -0.000004528 0.000003020 43 1 0.000000509 -0.000003465 -0.000001615 44 1 -0.000001593 0.000000373 0.000006369 45 1 0.000000337 -0.000001468 -0.000001193 46 1 0.000000001 0.000003130 -0.000000348 47 1 0.000000066 0.000000680 -0.000000402 48 1 -0.000000289 0.000005320 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001937 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 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= -2.18D-11 DEPred=-3.68D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.93124303D-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= 1.88954767D-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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 -0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 -0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 0.00000 0.00000 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3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D30 -0.91702 -0.00000 0.00000 -0.00001 -0.00001 -0.91703 D31 1.23542 -0.00000 0.00000 -0.00001 -0.00001 1.23541 D32 -2.99780 -0.00000 0.00000 -0.00001 -0.00001 -2.99781 D33 -2.97827 -0.00000 0.00000 -0.00001 -0.00001 -2.97828 D34 -0.82583 -0.00000 0.00000 -0.00001 -0.00001 -0.82585 D35 1.22413 -0.00000 0.00000 -0.00001 -0.00001 1.22412 D36 1.17781 0.00000 0.00000 -0.00001 -0.00001 1.17780 D37 -2.95294 -0.00000 0.00000 -0.00001 -0.00001 -2.95295 D38 -0.90297 0.00000 0.00000 -0.00001 -0.00001 -0.90298 D39 1.28848 0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 -0.00000 0.00000 -0.00000 -0.00000 -0.79375 D41 -2.89748 -0.00000 0.00000 -0.00000 -0.00000 -2.89748 D42 -2.94915 0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 0.00000 0.00000 -0.00000 -0.00000 1.25180 D44 -0.85193 0.00000 0.00000 -0.00000 -0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 -0.00000 -0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 -0.00000 -0.00000 -2.91620 D47 1.26326 -0.00000 0.00000 -0.00000 -0.00000 1.26325 D48 -3.03714 -0.00000 0.00000 -0.00001 -0.00001 -3.03714 D49 0.10528 -0.00000 0.00000 -0.00001 -0.00001 0.10528 D50 1.18708 -0.00000 0.00000 -0.00000 -0.00000 1.18707 D51 -1.95369 -0.00000 0.00000 -0.00001 -0.00001 -1.95369 D52 -0.93404 -0.00000 0.00000 -0.00000 -0.00000 -0.93404 D53 2.20838 0.00000 0.00000 -0.00001 -0.00001 2.20838 D54 1.12747 0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 -0.00000 0.00000 -0.00000 -0.00000 -1.03907 D58 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 -0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 -0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02243 -0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 -0.00000 0.00000 -0.00002 -0.00002 1.84893 D64 -1.28493 -0.00000 0.00000 -0.00002 -0.00002 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D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05220 0.00000 0.00000 0.00001 0.00001 -3.05219 D90 0.08930 0.00000 0.00000 0.00001 0.00001 0.08930 D91 0.09313 0.00000 0.00000 0.00001 0.00001 0.09314 D92 -3.04856 -0.00000 0.00000 0.00001 0.00001 -3.04855 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.228859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575576 2.602856 2 9 0 -3.555526 -0.939205 1.736262 3 9 0 -6.925949 -0.954101 -1.501495 4 8 0 -0.782201 0.310143 -1.217499 5 7 0 -2.177675 1.986198 0.806237 6 7 0 1.561676 -1.046286 0.238715 7 7 0 -1.968577 2.726232 -0.303380 8 7 0 -3.789751 3.459414 0.799814 9 7 0 8.652811 0.785372 -1.743790 10 6 0 -1.501966 -0.187016 -0.117400 11 6 0 -0.865042 -1.549568 0.272181 12 6 0 -1.372005 0.812386 1.051574 13 6 0 -2.968243 -0.396566 -0.486171 14 6 0 -0.773322 -2.476911 -0.936284 15 6 0 0.490033 -1.368812 0.889350 16 6 0 -3.929121 -0.765153 0.447852 17 6 0 -3.408103 -0.224609 -1.795767 18 6 0 2.654000 -0.937596 1.067528 19 6 0 -5.261120 -0.958823 0.142343 20 6 0 -4.735905 -0.409049 -2.155712 21 6 0 -3.272589 2.426758 1.439565 22 6 0 2.394066 -1.187708 2.387603 23 6 0 -5.639502 -0.773214 -1.175270 24 6 0 3.949913 -0.572971 0.485800 25 6 0 -2.960312 3.596860 -0.258802 26 6 0 5.119916 -0.547995 1.251927 27 6 0 4.023268 -0.240653 -0.870655 28 6 0 6.329646 -0.198303 0.684493 29 6 0 5.228534 0.109757 -1.449164 30 6 0 6.390549 0.133359 -0.673028 31 6 0 7.638642 0.493269 -1.263977 32 1 0 -1.521596 -1.989179 1.023964 33 1 0 -0.327900 1.109801 1.131731 34 1 0 -1.694884 0.379526 1.993351 35 1 0 -0.095316 -2.053742 -1.672935 36 1 0 -1.753102 -2.610046 -1.391950 37 1 0 -0.396273 -3.451819 -0.632652 38 1 0 -1.016347 1.248822 -1.307182 39 1 0 -2.679261 0.054717 -2.541710 40 1 0 -5.972493 -1.239957 0.903167 41 1 0 -5.070478 -0.274789 -3.173325 42 1 0 -3.641654 1.975380 2.345259 43 1 0 3.068417 -1.165605 3.226100 44 1 0 -3.080716 4.355181 -1.014021 45 1 0 5.090468 -0.809684 2.300135 46 1 0 3.118777 -0.260784 -1.459944 47 1 0 7.229073 -0.182801 1.282633 48 1 0 5.277266 0.366160 -2.497549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429469 0.000000 3 F 8.719022 4.673654 0.000000 4 O 4.524670 4.239918 6.278902 0.000000 5 N 4.943230 3.364729 6.042937 2.975234 0.000000 6 N 2.557740 5.332905 8.664676 3.074771 4.847761 7 N 5.856292 4.484861 6.289346 2.842638 1.350046 8 N 7.009573 4.503292 5.883101 4.799252 2.183849 9 N 9.330413 12.811261 15.677443 9.461620 11.191248 10 C 3.789582 2.866873 5.650108 1.405506 2.456124 11 C 2.830835 3.123264 6.343114 2.384226 3.809181 12 C 3.546216 2.881776 6.362777 2.397668 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953800 4.153035 6.363429 2.801219 4.992787 15 C 1.744155 4.155523 7.802878 2.979309 4.287151 16 C 5.207237 1.352726 3.580032 3.719242 3.281148 17 C 6.196128 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245432 9.918445 4.311110 5.653487 19 C 6.516569 2.334526 2.339633 4.849759 4.315267 20 C 7.348909 4.101441 2.349760 4.126652 4.588561 21 C 5.786593 3.390839 5.781616 4.212135 1.339416 22 C 1.711089 5.990296 10.101600 5.032790 5.785776 23 C 7.458881 3.584344 1.339436 4.976828 4.850254 24 C 3.972557 7.617703 11.062503 5.106273 6.648260 25 C 6.974699 4.991037 6.162939 4.057805 2.083522 26 C 4.695920 8.697754 12.363217 6.455188 7.737933 27 C 4.961597 8.045005 10.990555 4.849351 6.798715 28 C 6.066682 9.968539 13.455874 7.379326 8.784154 29 C 6.276376 9.402498 12.201065 6.018534 7.966165 30 C 6.750103 10.289776 13.386487 7.195557 8.890202 31 C 8.173335 11.677449 14.638258 8.422961 10.142716 32 H 2.790245 2.397225 6.054449 3.295109 4.035030 33 H 3.243305 3.870588 7.397826 2.522841 2.072603 34 H 3.182731 2.295024 6.430905 3.338766 2.055168 35 H 4.383064 4.983760 6.920704 2.503434 5.177222 36 H 4.821984 3.978209 5.432540 3.082302 5.112509 37 H 3.909383 4.680370 7.044867 3.826661 5.900493 38 H 5.133768 4.527410 6.309835 0.971590 2.521695 39 H 6.389512 4.478477 4.487106 2.327577 3.897557 40 H 6.933901 2.574146 2.602535 5.817144 4.981778 41 H 8.296694 5.180788 2.588291 4.749392 5.414544 42 H 5.646901 2.978776 5.845166 4.862380 2.124133 43 H 2.443596 6.793195 11.058130 6.062232 6.581115 44 H 7.928735 5.984983 6.573578 4.656921 3.121043 45 H 4.426280 8.665330 12.604266 6.936569 7.929349 46 H 4.887390 7.431172 10.068711 3.949983 6.183600 47 H 6.765479 10.820605 14.446830 8.406792 9.665320 48 H 7.096327 9.881667 12.314774 6.193448 8.313583 6 7 8 9 10 6 N 0.000000 7 N 5.195041 0.000000 8 N 7.018114 2.251947 0.000000 9 N 7.587456 10.892915 12.978357 0.000000 10 C 3.201729 2.956236 4.401328 10.330062 0.000000 11 C 2.478583 4.453260 5.824278 10.005279 1.553703 12 C 3.566775 2.419630 3.593833 10.407292 1.543436 13 C 4.633332 3.283993 4.146952 11.748509 1.526391 14 C 2.979854 5.376049 6.881339 10.007324 2.538722 15 C 1.294515 4.923084 6.452622 8.843352 2.525520 16 C 5.501966 4.074046 4.241493 12.865163 2.558287 17 C 5.432585 3.606511 4.522689 12.103239 2.540017 18 C 1.375469 6.055678 7.805593 6.845280 4.386283 19 C 6.824037 4.961768 4.702979 14.149105 3.846347 20 C 6.767487 4.573754 4.959370 13.448198 3.829148 21 C 6.072413 2.197268 1.320271 12.451629 3.520094 22 C 2.308807 6.449261 7.896607 7.754569 4.738722 23 C 7.343765 5.146067 5.023711 14.388280 4.310675 24 C 2.447193 6.821736 8.732762 5.378978 5.498709 25 C 6.500362 1.320424 1.351861 12.040527 4.057646 26 C 3.733091 7.961550 9.779872 4.820117 6.771609 27 C 2.817655 6.710172 8.804784 4.821593 5.576601 28 C 4.863263 8.853773 10.760779 3.501610 7.872566 29 C 4.198954 7.743201 9.879654 3.502703 6.867408 30 C 5.053795 8.759830 10.810662 2.586403 7.918532 31 C 6.446536 9.909971 11.986050 1.159346 9.237323 32 H 3.318468 4.919018 5.906093 10.903080 2.133281 33 H 3.002780 2.713709 4.197053 9.435414 2.149534 34 H 3.964451 3.294982 3.911355 11.009347 2.193959 35 H 2.723050 5.313468 7.082247 9.197571 2.807671 36 H 4.011505 5.450439 6.766839 10.951515 2.749294 37 H 3.221713 6.383484 7.831525 10.053572 3.485251 38 H 3.782000 2.024130 4.125278 9.690099 1.926925 39 H 5.189270 3.556991 4.898053 11.383602 2.705870 40 H 7.565891 5.763485 5.182579 15.000261 4.704875 41 H 7.498180 5.183098 5.600925 13.838214 4.699006 42 H 6.375158 3.221530 2.147717 13.011161 3.913939 43 H 3.347980 7.278388 8.620448 7.726032 5.746741 44 H 7.231667 2.096506 2.143625 12.286242 4.891619 45 H 4.093629 8.313309 9.966667 5.620304 7.049282 46 H 2.434547 6.011745 8.165423 5.639196 4.812394 47 H 5.827071 9.776230 11.615219 3.481900 8.842576 48 H 4.825739 7.930104 10.131713 3.483991 7.206185 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889663 3.057468 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847728 4.481991 17 C 3.535404 3.650809 1.392152 3.571224 4.869756 18 C 3.659336 4.389921 5.858012 4.258085 2.213695 19 C 4.437492 4.369107 2.443041 4.858843 5.813937 20 C 4.709462 4.805664 2.431492 4.633046 6.124049 21 C 4.792728 2.523679 3.431070 5.994745 5.372748 22 C 3.902273 4.468628 6.135050 4.768922 2.429588 23 C 5.049089 5.067986 2.784303 5.161337 6.495274 24 C 4.917639 5.528303 6.988328 5.287369 3.573092 25 C 5.581919 3.463106 3.999902 6.490963 6.154758 26 C 6.146770 6.635949 8.274191 6.575656 4.716039 27 C 5.187958 5.823472 7.003810 5.292677 4.105376 28 C 7.332084 7.776353 9.373393 7.633553 5.959290 29 C 6.545843 7.093271 8.268668 6.555621 5.487094 30 C 7.507947 7.980763 9.375645 7.629145 6.285987 31 C 8.879505 9.308887 10.672525 8.926953 7.694594 32 H 1.090641 2.805692 2.628633 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621314 34 H 2.715229 1.085615 2.893404 4.194195 3.008217 35 H 2.151777 4.155427 3.522548 1.086930 2.716076 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727809 38 H 3.216873 2.425016 2.681652 3.752028 3.734427 39 H 3.712560 3.898034 2.124242 3.552342 4.882933 40 H 5.155585 5.039705 3.415712 5.651992 6.463825 41 H 5.584108 5.719302 3.413945 5.321583 6.972912 42 H 4.942923 2.859630 3.754545 6.230470 5.511274 43 H 4.934082 5.325257 7.128369 5.814114 3.485650 44 H 6.436582 4.442722 4.782298 7.211629 7.009792 45 H 6.334676 6.778906 8.536802 6.902035 4.844269 46 H 4.531229 5.256096 6.165913 4.509310 3.695566 47 H 8.270657 8.661543 10.351792 8.615385 6.853900 48 H 7.004953 7.550377 8.521491 6.865145 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742099 0.000000 19 C 1.380241 2.780110 7.969036 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406292 4.185150 6.825082 4.135118 4.807194 22 C 6.627509 7.217569 1.368473 7.980943 8.490259 23 C 2.357963 2.380152 8.592981 1.383375 1.382161 24 C 7.881469 7.711505 1.466544 9.225507 9.080083 25 C 4.523838 4.143236 7.337639 5.119461 4.774757 26 C 9.087286 9.062016 2.503305 10.448247 10.429215 27 C 8.077997 7.488749 2.473293 9.367058 8.854538 28 C 10.277140 10.048688 3.768772 11.628334 11.426180 29 C 9.392911 8.650054 3.749522 10.663376 10.002920 30 C 10.419178 9.869258 4.258906 11.731115 11.237906 31 C 11.761255 11.082812 5.685943 13.057188 12.439404 32 H 2.761579 3.824068 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617690 5.440106 5.704796 34 H 2.947994 4.202084 4.637321 4.235026 5.204265 35 H 4.566865 3.786208 4.039141 5.583870 4.947035 36 H 3.394637 2.931280 5.316829 4.169746 3.784816 37 H 4.568006 4.564957 4.303032 5.521085 5.514577 38 H 3.952277 2.851353 4.887854 4.999291 4.159766 39 H 3.342426 1.079659 6.515747 3.859714 2.143328 40 H 2.146653 3.858920 8.633355 1.078861 3.402396 41 H 3.828325 2.159554 8.836951 3.390855 1.079584 42 H 3.345641 4.694954 7.053601 4.010618 5.209763 43 H 7.539533 8.249238 2.209788 8.884453 9.510190 44 H 5.392095 4.657552 8.076714 5.859179 5.171170 45 H 9.207927 9.452218 2.733507 10.575144 10.796883 46 H 7.318944 6.535614 2.657481 8.560213 7.886831 47 H 11.204520 11.073744 4.641905 12.566120 12.451269 48 H 9.732051 8.733678 4.614226 10.944504 10.048950 21 22 23 24 25 21 C 0.000000 22 C 6.787792 0.000000 23 C 4.762295 8.797958 0.000000 24 C 7.878616 2.532867 9.734276 0.000000 25 C 2.085930 7.652772 5.207256 8.105131 0.000000 26 C 8.906094 3.021465 11.032093 1.398743 9.206097 27 C 8.104426 3.763968 9.682227 1.398495 7.991950 28 C 9.983185 4.400942 12.126406 2.417226 10.079503 29 C 9.272666 4.943521 10.907284 2.417659 8.979647 30 C 10.153766 5.204282 12.074611 2.792577 9.980282 31 C 11.406247 6.607972 13.338701 4.219633 11.089656 32 H 4.768564 4.223065 4.824142 5.677383 5.909249 33 H 3.240421 3.776885 6.089426 4.642051 3.879258 34 H 2.643291 4.396723 5.189313 5.919772 4.126104 35 H 6.313288 4.840972 5.711866 4.818372 6.491324 36 H 5.974589 5.788529 4.304068 6.340348 6.423945 37 H 6.864761 4.694052 5.912766 5.331795 7.509856 38 H 3.744700 5.587399 5.047731 5.585469 3.223567 39 H 4.672169 7.181949 3.363874 7.314764 4.223439 40 H 4.584976 8.497387 2.156068 9.953553 5.815342 41 H 5.639992 9.352901 2.136455 9.738869 5.285538 42 H 1.077141 6.814458 4.892881 8.220924 3.142381 43 H 7.503675 1.076251 9.764931 2.938961 8.436302 44 H 3.126614 8.501053 5.733570 8.715842 1.076988 45 H 9.008655 2.724176 11.278830 2.156086 9.527899 46 H 7.515291 4.023432 8.777874 2.138731 7.299280 47 H 10.822168 5.060443 13.114499 3.397066 10.976586 48 H 9.635712 5.881501 11.055424 3.397676 9.127273 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710023 2.447096 2.447447 1.427057 32 H 6.799902 6.114936 8.060054 7.489069 8.365823 33 H 5.695739 4.976539 6.799564 6.207662 7.024824 34 H 6.917479 6.425295 8.151078 7.736756 8.517300 35 H 6.166097 4.570961 7.090857 5.751016 6.917346 36 H 7.647256 6.265159 8.686710 7.492920 8.623350 37 H 6.512463 5.468141 7.586713 6.707456 7.675681 38 H 6.887040 5.273216 7.747551 6.349501 7.517215 39 H 8.693798 6.914012 9.572503 7.983102 9.260648 40 H 11.119442 10.200994 12.348096 11.524677 12.538548 41 H 11.113129 9.380814 12.035424 10.449414 11.737683 42 H 9.183024 8.602554 10.339723 9.826415 10.637114 43 H 2.913323 4.307050 4.246298 5.305727 5.284607 44 H 9.819676 8.462200 10.591226 9.341125 10.375207 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341781 3.322680 0.000000 34 H 9.886244 2.565249 1.773227 0.000000 35 H 8.152829 3.051509 4.234177 4.681993 0.000000 36 H 9.892007 2.505136 4.715658 4.516768 1.771068 37 H 8.973413 2.479928 4.891431 4.823016 1.768440 38 H 8.688012 4.021712 2.538028 3.479886 3.448044 39 H 10.405962 4.269863 4.487346 4.652018 3.446323 40 H 13.891133 4.515131 6.118418 4.702038 6.468365 41 H 12.874674 5.757684 6.553064 6.206230 5.492548 42 H 11.936009 4.685958 3.633572 2.541752 6.704940 43 H 6.618127 5.157121 4.593346 5.157145 5.899029 44 H 11.396555 6.843621 4.765998 5.174036 7.100780 45 H 4.570971 6.836608 5.865859 6.895603 6.650212 46 H 4.586521 5.539875 4.524917 5.958740 3.686524 47 H 2.666466 8.938910 7.668209 8.969857 8.116802 48 H 2.667199 8.010818 6.718822 8.293325 5.949837 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929486 4.789103 0.000000 39 H 3.046421 4.599166 2.390654 0.000000 40 H 4.994793 6.192359 5.970180 4.938494 0.000000 41 H 4.430768 6.196510 4.715915 2.495081 4.285203 42 H 6.209629 6.989631 4.556364 5.338315 4.225025 43 H 6.830801 5.667523 6.562424 8.233627 9.334860 44 H 7.100689 8.264437 3.741261 4.581374 6.583582 45 H 7.981682 6.759174 7.385349 9.195615 11.159111 46 H 5.409146 4.818992 4.404713 5.906522 9.444271 47 H 9.681135 8.514733 8.760344 10.623422 13.249261 48 H 7.714028 7.088289 6.465727 7.962743 11.861769 41 42 43 44 45 41 H 0.000000 42 H 6.128586 0.000000 43 H 10.391718 7.461014 0.000000 44 H 5.482551 4.154861 9.288140 0.000000 45 H 11.553774 9.165619 2.252283 10.218988 0.000000 46 H 8.366587 8.073626 4.772865 7.742073 4.281010 47 H 13.082162 11.133716 4.696171 11.496071 2.449882 48 H 10.389576 10.275676 6.323407 9.379179 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943814763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545574171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1347 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2220 2027. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000554 -0.000003437 -0.000002145 2 9 0.000000326 -0.000003680 -0.000000946 3 9 0.000000268 -0.000000287 -0.000000876 4 8 -0.000000202 0.000001454 0.000000631 5 7 -0.000000524 -0.000001828 0.000002922 6 7 0.000000400 0.000000252 -0.000001330 7 7 -0.000001081 -0.000000295 0.000003936 8 7 -0.000001047 -0.000002260 0.000005143 9 7 -0.000000388 0.000005451 0.000000888 10 6 0.000000057 -0.000000452 -0.000000052 11 6 0.000000485 -0.000000563 -0.000002011 12 6 -0.000000209 -0.000001938 0.000001385 13 6 0.000000131 -0.000000285 -0.000000383 14 6 0.000000806 0.000001003 -0.000003296 15 6 0.000000541 -0.000001102 -0.000001792 16 6 0.000000191 -0.000002014 -0.000000721 17 6 -0.000000071 0.000001330 -0.000000034 18 6 0.000000275 -0.000000592 -0.000001372 19 6 0.000000255 -0.000002016 -0.000001012 20 6 -0.000000006 0.000001362 -0.000000166 21 6 -0.000000953 -0.000003197 0.000003716 22 6 0.000000544 -0.000002526 -0.000001634 23 6 0.000000214 -0.000000282 -0.000000803 24 6 0.000000195 0.000000684 -0.000000805 25 6 -0.000001362 -0.000000769 0.000005376 26 6 0.000000147 -0.000000001 -0.000000892 27 6 -0.000000051 0.000002584 -0.000000281 28 6 0.000000018 0.000001223 -0.000000360 29 6 -0.000000159 0.000003827 0.000000078 30 6 -0.000000072 0.000003159 0.000000083 31 6 -0.000000180 0.000004419 0.000000466 32 1 0.000000682 -0.000001966 -0.000002565 33 1 -0.000000376 -0.000001702 0.000001707 34 1 -0.000000079 -0.000003428 0.000000763 35 1 0.000000612 0.000002327 -0.000002734 36 1 0.000000807 0.000001345 -0.000003443 37 1 0.000001136 0.000000747 -0.000004686 38 1 -0.000000532 0.000001476 0.000001939 39 1 -0.000000155 0.000002621 0.000000343 40 1 0.000000429 -0.000003332 -0.000001339 41 1 -0.000000068 0.000002687 0.000000002 42 1 -0.000000650 -0.000004579 0.000003117 43 1 0.000000504 -0.000003451 -0.000001627 44 1 -0.000001574 0.000000336 0.000006395 45 1 0.000000336 -0.000001459 -0.000001218 46 1 -0.000000015 0.000003111 -0.000000351 47 1 0.000000099 0.000000713 -0.000000430 48 1 -0.000000258 0.000005332 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001937 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 0.000000042 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= 9.09D-13 DEPred=-7.23D-12 R=-1.26D-01 Trust test=-1.26D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.03210641D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 0.00000 0.00000 0.00000 0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 0.00000 0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A40 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 -0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 -0.00000 0.00000 -0.00000 -0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 -0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12503 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 0.00000 0.00000 -0.00000 -0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A70 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 1.06096 D12 3.12926 0.00000 0.00000 0.00001 0.00001 3.12927 D13 1.96712 0.00000 0.00000 0.00002 0.00002 1.96714 D14 -2.24149 0.00000 0.00000 0.00002 0.00002 -2.24147 D15 -0.17318 0.00000 0.00000 0.00002 0.00002 -0.17316 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01522 -0.00000 0.00000 -0.00001 -0.00001 -3.01523 D19 0.13187 0.00000 0.00000 -0.00001 -0.00001 0.13187 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91703 0.00000 0.00000 0.00001 0.00001 -0.91702 D31 1.23541 0.00000 0.00000 0.00001 0.00001 1.23542 D32 -2.99781 0.00000 0.00000 0.00001 0.00001 -2.99780 D33 -2.97828 0.00000 0.00000 0.00001 0.00001 -2.97827 D34 -0.82585 0.00000 0.00000 0.00001 0.00001 -0.82583 D35 1.22412 0.00000 0.00000 0.00001 0.00001 1.22414 D36 1.17780 0.00000 0.00000 0.00001 0.00001 1.17781 D37 -2.95295 0.00000 0.00000 0.00001 0.00001 -2.95293 D38 -0.90298 -0.00000 0.00000 0.00001 0.00001 -0.90297 D39 1.28848 -0.00000 0.00000 0.00000 0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 0.00000 0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26325 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03714 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18707 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95369 D52 -0.93404 0.00000 0.00000 0.00001 0.00001 -0.93404 D53 2.20838 -0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12747 -0.00000 0.00000 0.00000 0.00000 1.12747 D55 -0.97146 -0.00000 0.00000 0.00000 0.00000 -0.97146 D56 -3.06655 -0.00000 0.00000 0.00000 0.00000 -3.06655 D57 -1.03907 0.00000 0.00000 0.00000 0.00000 -1.03907 D58 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13800 D59 1.05009 0.00000 0.00000 0.00000 0.00000 1.05009 D60 -3.11159 0.00000 0.00000 0.00000 0.00000 -3.11159 D61 1.07267 0.00000 0.00000 0.00000 0.00000 1.07267 D62 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02242 D63 1.84893 0.00000 0.00000 0.00002 0.00002 1.84895 D64 -1.28495 0.00000 0.00000 0.00002 0.00002 -1.28493 D65 -2.27320 0.00000 0.00000 0.00002 0.00002 -2.27319 D66 0.87610 0.00000 0.00000 0.00002 0.00002 0.87612 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-0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D89 -3.05219 -0.00000 0.00000 -0.00001 -0.00001 -3.05220 D90 0.08930 -0.00000 0.00000 -0.00001 -0.00001 0.08929 D91 0.09314 -0.00000 0.00000 -0.00001 -0.00001 0.09313 D92 -3.04855 0.00000 0.00000 -0.00001 -0.00001 -3.04857 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00126 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D102 0.00984 0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.084514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741470 -1.575621 2.602842 2 9 0 -3.555519 -0.939182 1.736270 3 9 0 -6.925964 -0.954080 -1.501462 4 8 0 -0.782205 0.310119 -1.217522 5 7 0 -2.177648 1.986194 0.806220 6 7 0 1.561670 -1.046294 0.238710 7 7 0 -1.968569 2.726214 -0.303410 8 7 0 -3.789702 3.459434 0.799824 9 7 0 8.652797 0.785429 -1.743760 10 6 0 -1.501964 -0.187029 -0.117415 11 6 0 -0.865048 -1.549583 0.272168 12 6 0 -1.371984 0.812378 1.051553 13 6 0 -2.968246 -0.396569 -0.486172 14 6 0 -0.773330 -2.476928 -0.936296 15 6 0 0.490027 -1.368834 0.889340 16 6 0 -3.929121 -0.765138 0.447861 17 6 0 -3.408114 -0.224623 -1.795767 18 6 0 2.653992 -0.937611 1.067525 19 6 0 -5.261123 -0.958799 0.142363 20 6 0 -4.735920 -0.409055 -2.155701 21 6 0 -3.272540 2.426777 1.439571 22 6 0 2.394058 -1.187743 2.387596 23 6 0 -5.639513 -0.773201 -1.175249 24 6 0 3.949905 -0.572971 0.485805 25 6 0 -2.960290 3.596857 -0.258815 26 6 0 5.119904 -0.547986 1.251937 27 6 0 4.023261 -0.240648 -0.870649 28 6 0 6.329632 -0.198279 0.684510 29 6 0 5.228526 0.109776 -1.449151 30 6 0 6.390538 0.133388 -0.673011 31 6 0 7.638629 0.493314 -1.263953 32 1 0 -1.521605 -1.989190 1.023951 33 1 0 -0.327876 1.109785 1.131697 34 1 0 -1.694856 0.379525 1.993335 35 1 0 -0.095319 -2.053765 -1.672945 36 1 0 -1.753110 -2.610057 -1.391965 37 1 0 -0.396289 -3.451838 -0.632661 38 1 0 -1.016351 1.248798 -1.307212 39 1 0 -2.679275 0.054689 -2.541718 40 1 0 -5.972494 -1.239918 0.903195 41 1 0 -5.070499 -0.274803 -3.173313 42 1 0 -3.641589 1.975413 2.345279 43 1 0 3.068408 -1.165649 3.226095 44 1 0 -3.080702 4.355172 -1.014039 45 1 0 5.090453 -0.809678 2.300144 46 1 0 3.118773 -0.260787 -1.459942 47 1 0 7.229056 -0.182769 1.282653 48 1 0 5.277260 0.366183 -2.497536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429460 0.000000 3 F 8.719012 4.673653 0.000000 4 O 4.524686 4.239919 6.278901 0.000000 5 N 4.943241 3.364720 6.042939 2.975235 0.000000 6 N 2.557740 5.332896 8.664677 3.074771 4.847736 7 N 5.856313 4.484845 6.289329 2.842635 1.350046 8 N 7.009577 4.503287 5.883125 4.799262 2.183849 9 N 9.330413 12.811240 15.677449 9.461613 11.191192 10 C 3.789589 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123270 6.343114 2.384226 3.809180 12 C 3.546227 2.881774 6.362779 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153052 6.363441 2.801214 4.992788 15 C 1.744155 4.155518 7.802877 2.979316 4.287145 16 C 5.207230 1.352726 3.580032 3.719242 3.281144 17 C 6.196128 3.606606 3.604718 2.741480 3.629338 18 C 2.534165 6.245417 9.918443 4.311116 5.653465 19 C 6.516560 2.334526 2.339633 4.849758 4.315265 20 C 7.348905 4.101441 2.349760 4.126652 4.588567 21 C 5.786593 3.390838 5.781641 4.212144 1.339416 22 C 1.711089 5.990281 10.101593 5.032804 5.785769 23 C 7.458874 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617687 11.062504 5.106274 6.648225 25 C 6.974714 4.991023 6.162935 4.057810 2.083522 26 C 4.695920 8.697733 12.363214 6.455188 7.737894 27 C 4.961597 8.044991 10.990562 4.849347 6.798676 28 C 6.066681 9.968517 13.455873 7.379323 8.784108 29 C 6.276375 9.402482 12.201072 6.018528 7.966120 30 C 6.750103 10.289756 13.386491 7.195552 8.890153 31 C 8.173335 11.677428 14.638263 8.422955 10.142663 32 H 2.790241 2.397232 6.054441 3.295108 4.035031 33 H 3.243328 3.870588 7.397827 2.522838 2.072604 34 H 3.182731 2.295024 6.430910 3.338766 2.055169 35 H 4.383057 4.983776 6.920724 2.503431 5.177221 36 H 4.821978 3.978235 5.432557 3.082290 5.112511 37 H 3.909370 4.680386 7.044876 3.826659 5.900493 38 H 5.133790 4.527406 6.309828 0.971590 2.521697 39 H 6.389515 4.478477 4.487105 2.327577 3.897567 40 H 6.933889 2.574146 2.602534 5.817144 4.981773 41 H 8.296691 5.180788 2.588292 4.749391 5.414552 42 H 5.646892 2.978785 5.845209 4.862390 2.124133 43 H 2.443596 6.793178 11.058121 6.062247 6.581111 44 H 7.928754 5.984967 6.573567 4.656925 3.121043 45 H 4.426279 8.665307 12.604259 6.936572 7.929313 46 H 4.887389 7.431162 10.068720 3.949979 6.183567 47 H 6.765479 10.820581 14.446827 8.406790 9.665272 48 H 7.096327 9.881653 12.314786 6.193440 8.313537 6 7 8 9 10 6 N 0.000000 7 N 5.195026 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587456 10.892872 12.978287 0.000000 10 C 3.201721 2.956230 4.401337 10.330046 0.000000 11 C 2.478584 4.453256 5.824283 10.005280 1.553703 12 C 3.566749 2.419630 3.593833 10.407245 1.543436 13 C 4.633328 3.283981 4.146967 11.748502 1.526391 14 C 2.979862 5.376042 6.881352 10.007340 2.538722 15 C 1.294515 4.923085 6.452617 8.843352 2.525520 16 C 5.501961 4.074029 4.241500 12.865152 2.558288 17 C 5.432586 3.606502 4.522718 12.103243 2.540016 18 C 1.375468 6.055670 7.805566 6.845280 4.386277 19 C 6.824034 4.961749 4.702990 14.149098 3.846348 20 C 6.767489 4.573743 4.959402 13.448206 3.829148 21 C 6.072386 2.197268 1.320271 12.451558 3.520103 22 C 2.308807 6.449270 7.896592 7.754569 4.738723 23 C 7.343766 5.146051 5.023734 14.388282 4.310675 24 C 2.447193 6.821716 8.732721 5.378979 5.498700 25 C 6.500346 1.320424 1.351861 12.040473 4.057647 26 C 3.733091 7.961528 9.779821 4.820117 6.771599 27 C 2.817654 6.710146 8.804743 4.821593 5.576590 28 C 4.863263 8.853743 10.760720 3.501610 7.872554 29 C 4.198954 7.743168 9.879603 3.502704 6.867395 30 C 5.053796 8.759795 10.810602 2.586403 7.918519 31 C 6.446536 9.909931 11.985984 1.159346 9.237309 32 H 3.318469 4.919014 5.906099 10.903082 2.133280 33 H 3.002746 2.713715 4.197050 9.435356 2.149533 34 H 3.964420 3.294983 3.911354 11.009294 2.193959 35 H 2.723056 5.313463 7.082260 9.197585 2.807673 36 H 4.011511 5.450428 6.766858 10.951529 2.749293 37 H 3.221729 6.383479 7.831536 10.053603 3.485251 38 H 3.781999 2.024128 4.125286 9.690084 1.926924 39 H 5.189273 3.556989 4.898085 11.383610 2.705870 40 H 7.565888 5.763464 5.182584 15.000252 4.704876 41 H 7.498184 5.183089 5.600963 13.838229 4.699006 42 H 6.375127 3.221530 2.147717 13.011082 3.913951 43 H 3.347980 7.278402 8.620433 7.726032 5.746743 44 H 7.231655 2.096506 2.143625 12.286194 4.891619 45 H 4.093630 8.313291 9.966616 5.620304 7.049273 46 H 2.434545 6.011721 8.165392 5.639197 4.812383 47 H 5.827071 9.776200 11.615154 3.481900 8.842563 48 H 4.825738 7.930067 10.131663 3.483991 7.206171 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526030 3.889661 3.057476 0.000000 15 C 1.499933 2.872470 3.846685 2.481308 0.000000 16 C 3.167770 3.064628 1.389799 3.847744 4.481989 17 C 3.535401 3.650812 1.392152 3.571226 4.869756 18 C 3.659336 4.389897 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858859 5.813935 20 C 4.709459 4.805668 2.431492 4.633051 6.124049 21 C 4.792733 2.523679 3.431088 5.994757 5.372739 22 C 3.902273 4.468620 6.135047 4.768921 2.429588 23 C 5.049089 5.067989 2.784303 5.161349 6.495273 24 C 4.917639 5.528269 6.988323 5.287378 3.573092 25 C 5.581920 3.463107 3.999901 6.490966 6.154757 26 C 6.146770 6.635914 8.274184 6.575666 4.716039 27 C 5.187958 5.823435 7.003806 5.292688 4.105375 28 C 7.332084 7.776312 9.373385 7.633565 5.959290 29 C 6.545843 7.093230 8.268663 6.555634 5.487094 30 C 7.507947 7.980720 9.375638 7.629159 6.285987 31 C 8.879506 9.308841 10.672518 8.926968 7.694594 32 H 1.090641 2.805696 2.628627 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164077 2.621308 34 H 2.715226 1.085616 2.893407 4.194195 3.008202 35 H 2.151777 4.155422 3.522561 1.086930 2.716075 36 H 2.163931 4.222451 2.682637 1.088726 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727811 38 H 3.216873 2.425018 2.681647 3.752023 3.734436 39 H 3.712555 3.898038 2.124242 3.552336 4.882934 40 H 5.155589 5.039705 3.415712 5.652011 6.463822 41 H 5.584105 5.719307 3.413945 5.321584 6.972912 42 H 4.942931 2.859630 3.754571 6.230488 5.511261 43 H 4.934082 5.325251 7.128366 5.814112 3.485650 44 H 6.436582 4.442722 4.782294 7.211630 7.009793 45 H 6.334677 6.778874 8.536794 6.902045 4.844269 46 H 4.531228 5.256062 6.165912 4.509319 3.695565 47 H 8.270657 8.661502 10.351783 8.615398 6.853901 48 H 7.004953 7.550336 8.521487 6.865158 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742100 0.000000 19 C 1.380241 2.780109 7.969029 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406304 4.185178 6.825050 4.135134 4.807224 22 C 6.627500 7.217570 1.368473 7.980933 8.490258 23 C 2.357964 2.380152 8.592979 1.383375 1.382161 24 C 7.881460 7.711507 1.466544 9.225500 9.080086 25 C 4.523829 4.143245 7.337625 5.119451 4.774764 26 C 9.087273 9.062017 2.503305 10.448236 10.429216 27 C 8.077991 7.488754 2.473293 9.367056 8.854545 28 C 10.277127 10.048689 3.768772 11.628324 11.426183 29 C 9.392903 8.650059 3.749521 10.663373 10.002929 30 C 10.419168 9.869262 4.258906 11.731109 11.237912 31 C 11.761244 11.082815 5.685943 13.057181 12.439411 32 H 2.761578 3.824058 4.306196 3.977801 4.789450 33 H 4.117273 4.454050 3.617663 5.440106 5.704798 34 H 2.947996 4.202088 4.637288 4.235029 5.204271 35 H 4.566882 3.786219 4.039144 5.583890 4.947050 36 H 3.394659 2.931278 5.316832 4.169769 3.784819 37 H 4.568018 4.564956 4.303043 5.521098 5.514579 38 H 3.952271 2.851348 4.887861 4.999284 4.159760 39 H 3.342426 1.079659 6.515752 3.859714 2.143328 40 H 2.146653 3.858920 8.633345 1.078861 3.402395 41 H 3.828325 2.159554 8.836955 3.390855 1.079584 42 H 3.345667 4.694990 7.053560 4.010652 5.209805 43 H 7.539523 8.249240 2.209788 8.884440 9.510189 44 H 5.392081 4.657555 8.076706 5.859163 5.171170 45 H 9.207912 9.452217 2.733507 10.575131 10.796882 46 H 7.318941 6.535621 2.657481 8.560214 7.886841 47 H 11.204505 11.073744 4.641905 12.566108 12.451270 48 H 9.732045 8.733685 4.614226 10.944504 10.048961 21 22 23 24 25 21 C 0.000000 22 C 6.787771 0.000000 23 C 4.762321 8.797953 0.000000 24 C 7.878570 2.532867 9.734275 0.000000 25 C 2.085930 7.652773 5.207254 8.105104 0.000000 26 C 8.906039 3.021465 11.032090 1.398743 9.206065 27 C 8.104381 3.763968 9.682231 1.398494 7.991919 28 C 9.983123 4.400941 12.126403 2.417226 10.079463 29 C 9.272612 4.943521 10.907289 2.417659 8.979607 30 C 10.153704 5.204282 12.074612 2.792577 9.980238 31 C 11.406180 6.607972 13.338703 4.219634 11.089607 32 H 4.768571 4.223063 4.824135 5.677384 5.909249 33 H 3.240417 3.776882 6.089427 4.642009 3.879260 34 H 2.643290 4.396701 5.189318 5.919731 4.126104 35 H 6.313298 4.840969 5.711885 4.818379 6.491329 36 H 5.974609 5.788528 4.304084 6.340355 6.423947 37 H 6.864771 4.694051 5.912774 5.331814 7.509858 38 H 3.744708 5.587417 5.047724 5.585468 3.223572 39 H 4.672197 7.181955 3.363874 7.314770 4.223455 40 H 4.584987 8.497374 2.156068 9.953544 5.815328 41 H 5.640025 9.352902 2.136454 9.738877 5.285549 42 H 1.077141 6.814424 4.892923 8.220869 3.142381 43 H 7.503653 1.076251 9.764923 2.938961 8.436306 44 H 3.126614 8.501060 5.733560 8.715822 1.076988 45 H 9.008600 2.724175 11.278823 2.156086 9.527869 46 H 7.515255 4.023433 8.777881 2.138730 7.299256 47 H 10.822101 5.060442 13.114494 3.397066 10.976542 48 H 9.635660 5.881501 11.055432 3.397676 9.127232 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447096 2.447447 1.427057 32 H 6.799903 6.114936 8.060056 7.489070 8.365824 33 H 5.695697 4.976490 6.799516 6.207608 7.024771 34 H 6.917434 6.425253 8.151029 7.736711 8.517251 35 H 6.166105 4.570971 7.090868 5.751028 6.917358 36 H 7.647265 6.265168 8.686721 7.492930 8.623362 37 H 6.512484 5.468163 7.586738 6.707481 7.675708 38 H 6.887039 5.273209 7.747545 6.349489 7.517204 39 H 8.693803 6.914021 9.572509 7.983111 9.260657 40 H 11.119428 10.200990 12.348083 11.524672 12.538539 41 H 11.113135 9.380826 12.035432 10.449428 11.737695 42 H 9.182957 8.602503 10.339649 9.826355 10.637044 43 H 2.913321 4.307050 4.246297 5.305727 5.284606 44 H 9.819651 8.462176 10.591193 9.341091 10.375170 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341725 3.322687 0.000000 34 H 9.886193 2.565254 1.773227 0.000000 35 H 8.152843 3.051509 4.234164 4.681989 0.000000 36 H 9.892020 2.505138 4.715653 4.516774 1.771068 37 H 8.973442 2.479927 4.891426 4.823015 1.768440 38 H 8.687999 4.021712 2.538031 3.479887 3.448040 39 H 10.405970 4.269851 4.487347 4.652022 3.446327 40 H 13.891124 4.515131 6.118418 4.702041 6.468387 41 H 12.874688 5.757672 6.553066 6.206236 5.492561 42 H 11.935933 4.685970 3.633564 2.541750 6.704955 43 H 6.618127 5.157119 4.593348 5.157125 5.899026 44 H 11.396511 6.843618 4.766002 5.174036 7.100784 45 H 4.570971 6.836609 5.865824 6.895560 6.650219 46 H 4.586521 5.539875 4.524870 5.958703 3.686533 47 H 2.666466 8.938912 7.668162 8.969807 8.116813 48 H 2.667199 8.010819 6.718767 8.293281 5.949849 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929473 4.789100 0.000000 39 H 3.046405 4.599158 2.390652 0.000000 40 H 4.994822 6.192375 5.970173 4.938494 0.000000 41 H 4.430765 6.196507 4.715910 2.495081 4.285202 42 H 6.209660 6.989646 4.556373 5.338349 4.225054 43 H 6.830799 5.667520 6.562445 8.233635 9.334843 44 H 7.100686 8.264438 3.741264 4.581387 6.583562 45 H 7.981690 6.759193 7.385350 9.195620 11.159094 46 H 5.409153 4.819011 4.404705 5.906532 9.444271 47 H 9.681147 8.514759 8.760339 10.623428 13.249245 48 H 7.714039 7.088315 6.465712 7.962753 11.861767 41 42 43 44 45 41 H 0.000000 42 H 6.128630 0.000000 43 H 10.391719 7.460976 0.000000 44 H 5.482556 4.154861 9.288151 0.000000 45 H 11.553777 9.165551 2.252280 10.218965 0.000000 46 H 8.366601 8.073586 4.772866 7.742054 4.281010 47 H 13.082169 11.133636 4.696169 11.496035 2.449883 48 H 10.389594 10.275619 6.323407 9.379143 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896745 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2949853833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2551613355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1456 484. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 -0.000003335 -0.000002084 2 9 0.000000404 -0.000003653 -0.000001142 3 9 0.000000123 -0.000000313 -0.000000965 4 8 -0.000000187 0.000001464 0.000000565 5 7 -0.000000954 -0.000001959 0.000003115 6 7 0.000000276 0.000000127 -0.000001484 7 7 -0.000000869 -0.000000261 0.000004351 8 7 -0.000001478 -0.000002615 0.000005140 9 7 -0.000000477 0.000005392 0.000000909 10 6 -0.000000110 -0.000000293 0.000000011 11 6 0.000000519 -0.000000806 -0.000001994 12 6 -0.000000363 -0.000001929 0.000001283 13 6 -0.000000007 -0.000000447 -0.000000195 14 6 0.000000742 0.000001090 -0.000003292 15 6 0.000000385 -0.000001046 -0.000001760 16 6 0.000000390 -0.000001935 -0.000000869 17 6 0.000000075 0.000001349 0.000000064 18 6 0.000000434 -0.000000554 -0.000001116 19 6 0.000000342 -0.000002043 -0.000000944 20 6 0.000000037 0.000001414 -0.000000339 21 6 -0.000000436 -0.000003212 0.000003613 22 6 0.000000393 -0.000002537 -0.000001613 23 6 0.000000208 -0.000000336 -0.000000513 24 6 0.000000151 0.000000669 -0.000000863 25 6 -0.000001194 -0.000000495 0.000005181 26 6 0.000000258 0.000000023 -0.000000784 27 6 0.000000038 0.000002631 -0.000000428 28 6 0.000000071 0.000001188 -0.000000297 29 6 -0.000000229 0.000003841 0.000000004 30 6 -0.000000260 0.000003113 0.000000084 31 6 0.000000041 0.000004506 0.000000393 32 1 0.000000729 -0.000001969 -0.000002603 33 1 -0.000000373 -0.000001715 0.000001712 34 1 -0.000000083 -0.000003323 0.000000722 35 1 0.000000599 0.000002295 -0.000002735 36 1 0.000000812 0.000001339 -0.000003453 37 1 0.000001127 0.000000746 -0.000004678 38 1 -0.000000489 0.000001470 0.000001929 39 1 -0.000000181 0.000002657 0.000000316 40 1 0.000000446 -0.000003347 -0.000001347 41 1 -0.000000096 0.000002709 -0.000000072 42 1 -0.000000611 -0.000004508 0.000003003 43 1 0.000000494 -0.000003481 -0.000001635 44 1 -0.000001613 0.000000397 0.000006360 45 1 0.000000353 -0.000001469 -0.000001199 46 1 0.000000009 0.000003141 -0.000000365 47 1 0.000000098 0.000000688 -0.000000402 48 1 -0.000000263 0.000005329 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000071 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= 6.37D-12 DEPred=-1.08D-11 R=-5.87D-01 Trust test=-5.87D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.56203156D-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= 1.88954766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004961 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 -0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86563 A3 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 -0.00000 0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 0.00000 0.00000 -0.00000 -0.00000 1.87185 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 -0.00000 0.00000 0.00000 0.00000 1.85412 A18 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 -0.00000 -0.00000 1.90224 A23 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 -0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04799 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 -0.00000 0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 -0.00000 -0.00000 -3.12915 D3 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D5 -2.88133 -0.00000 0.00000 0.00001 0.00001 -2.88131 D6 -0.80445 0.00000 0.00000 0.00001 0.00001 -0.80443 D7 1.31889 0.00000 0.00000 0.00001 0.00001 1.31891 D8 3.02609 -0.00000 0.00000 -0.00001 -0.00001 3.02608 D9 0.01506 -0.00000 0.00000 -0.00000 -0.00000 0.01506 D10 -1.01362 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.169181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741482 -1.575542 2.602865 2 9 0 -3.555533 -0.939226 1.736255 3 9 0 -6.925937 -0.954120 -1.501521 4 8 0 -0.782199 0.310164 -1.217480 5 7 0 -2.177697 1.986200 0.806253 6 7 0 1.561681 -1.046278 0.238718 7 7 0 -1.968587 2.726247 -0.303354 8 7 0 -3.789789 3.459399 0.799812 9 7 0 8.652824 0.785321 -1.743813 10 6 0 -1.501968 -0.187005 -0.117389 11 6 0 -0.865038 -1.549555 0.272189 12 6 0 -1.372023 0.812392 1.051591 13 6 0 -2.968241 -0.396563 -0.486170 14 6 0 -0.773315 -2.476894 -0.936279 15 6 0 0.490038 -1.368795 0.889357 16 6 0 -3.929121 -0.765166 0.447844 17 6 0 -3.408096 -0.224596 -1.795766 18 6 0 2.654006 -0.937583 1.067529 19 6 0 -5.261117 -0.958844 0.142326 20 6 0 -4.735895 -0.409043 -2.155720 21 6 0 -3.272627 2.426744 1.439564 22 6 0 2.394072 -1.187681 2.387606 23 6 0 -5.639493 -0.773225 -1.175287 24 6 0 3.949921 -0.572970 0.485797 25 6 0 -2.960333 3.596863 -0.258787 26 6 0 5.119925 -0.547992 1.251922 27 6 0 4.023276 -0.240668 -0.870662 28 6 0 6.329655 -0.198313 0.684484 29 6 0 5.228543 0.109729 -1.449176 30 6 0 6.390559 0.133334 -0.673042 31 6 0 7.638654 0.493230 -1.263996 32 1 0 -1.521589 -1.989171 1.023971 33 1 0 -0.327920 1.109814 1.131759 34 1 0 -1.694907 0.379526 1.993363 35 1 0 -0.095313 -2.053720 -1.672930 36 1 0 -1.753095 -2.610034 -1.391942 37 1 0 -0.396259 -3.451801 -0.632649 38 1 0 -1.016346 1.248844 -1.307158 39 1 0 -2.679253 0.054744 -2.541703 40 1 0 -5.972492 -1.239991 0.903144 41 1 0 -5.070463 -0.274775 -3.173334 42 1 0 -3.641704 1.975355 2.345248 43 1 0 3.068424 -1.165572 3.226103 44 1 0 -3.080731 4.355190 -1.014002 45 1 0 5.090475 -0.809669 2.300133 46 1 0 3.118785 -0.260800 -1.459951 47 1 0 7.229083 -0.182810 1.282623 48 1 0 5.277276 0.366121 -2.497564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429475 0.000000 3 F 8.719029 4.673654 0.000000 4 O 4.524657 4.239918 6.278903 0.000000 5 N 4.943221 3.364737 6.042937 2.975232 0.000000 6 N 2.557740 5.332912 8.664675 3.074772 4.847780 7 N 5.856276 4.484873 6.289358 2.842639 1.350046 8 N 7.009568 4.503299 5.883086 4.799245 2.183849 9 N 9.330413 12.811281 15.677442 9.461631 11.191298 10 C 3.789576 2.866872 5.650108 1.405506 2.456124 11 C 2.830835 3.123260 6.343114 2.384225 3.809181 12 C 3.546207 2.881778 6.362776 2.397668 1.444690 13 C 4.969323 2.361899 4.123732 2.411029 2.823628 14 C 3.953806 4.153022 6.363419 2.801222 4.992787 15 C 1.744155 4.155527 7.802880 2.979303 4.287156 16 C 5.207241 1.352726 3.580032 3.719242 3.281152 17 C 6.196128 3.606606 3.604718 2.741481 3.629326 18 C 2.534165 6.245443 9.918447 4.311107 5.653506 19 C 6.516576 2.334526 2.339633 4.849759 4.315271 20 C 7.348912 4.101441 2.349760 4.126653 4.588556 21 C 5.786591 3.390843 5.781600 4.212129 1.339416 22 C 1.711089 5.990308 10.101605 5.032781 5.785782 23 C 7.458887 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617718 11.062504 5.106274 6.648289 25 C 6.974687 4.991048 6.162942 4.057802 2.083522 26 C 4.695920 8.697770 12.363219 6.455187 7.737961 27 C 4.961598 8.045020 10.990554 4.849359 6.798754 28 C 6.066682 9.968556 13.455876 7.379328 8.784189 29 C 6.276376 9.402514 12.201062 6.018545 7.966210 30 C 6.750103 10.289793 13.386486 7.195564 8.890244 31 C 8.173335 11.677468 14.638257 8.422971 10.142763 32 H 2.790248 2.397219 6.054455 3.295109 4.035029 33 H 3.243287 3.870589 7.397825 2.522842 2.072603 34 H 3.182731 2.295025 6.430902 3.338766 2.055168 35 H 4.383069 4.983749 6.920689 2.503437 5.177222 36 H 4.821988 3.978190 5.432528 3.082310 5.112506 37 H 3.909393 4.680357 7.044859 3.826663 5.900493 38 H 5.133750 4.527414 6.309841 0.971590 2.521693 39 H 6.389509 4.478477 4.487106 2.327578 3.897549 40 H 6.933909 2.574146 2.602535 5.817144 4.981783 41 H 8.296696 5.180788 2.588291 4.749393 5.414537 42 H 5.646907 2.978772 5.845139 4.862372 2.124133 43 H 2.443595 6.793208 11.058137 6.062221 6.581119 44 H 7.928721 5.984997 6.573587 4.656918 3.121043 45 H 4.426279 8.665345 12.604270 6.936565 7.929369 46 H 4.887390 7.431185 10.068707 3.949996 6.183641 47 H 6.765479 10.820623 14.446833 8.406793 9.665353 48 H 7.096327 9.881683 12.314770 6.193463 8.313633 6 7 8 9 10 6 N 0.000000 7 N 5.195053 0.000000 8 N 7.018133 2.251947 0.000000 9 N 7.587456 10.892956 12.978419 0.000000 10 C 3.201736 2.956239 4.401323 10.330077 0.000000 11 C 2.478583 4.453263 5.824275 10.005279 1.553703 12 C 3.566796 2.419629 3.593832 10.407333 1.543436 13 C 4.633335 3.284002 4.146942 11.748518 1.526391 14 C 2.979847 5.376053 6.881330 10.007310 2.538722 15 C 1.294515 4.923084 6.452626 8.843353 2.525520 16 C 5.501970 4.074059 4.241490 12.865175 2.558286 17 C 5.432585 3.606515 4.522669 12.103240 2.540017 18 C 1.375469 6.055686 7.805614 6.845281 4.386288 19 C 6.824039 4.961782 4.702973 14.149113 3.846347 20 C 6.767486 4.573761 4.959348 13.448196 3.829148 21 C 6.072434 2.197268 1.320271 12.451689 3.520088 22 C 2.308807 6.449255 7.896618 7.754569 4.738722 23 C 7.343765 5.146078 5.023696 14.388281 4.310674 24 C 2.447193 6.821754 8.732796 5.378979 5.498718 25 C 6.500376 1.320424 1.351861 12.040577 4.057645 26 C 3.733091 7.961565 9.779907 4.820118 6.771617 27 C 2.817655 6.710204 8.804826 4.821593 5.576614 28 C 4.863263 8.853796 10.760823 3.501610 7.872576 29 C 4.198954 7.743240 9.879704 3.502704 6.867423 30 C 5.053796 8.759863 10.810713 2.586403 7.918545 31 C 6.446536 9.910009 11.986108 1.159346 9.237338 32 H 3.318467 4.919021 5.906089 10.903078 2.133281 33 H 3.002807 2.713704 4.197055 9.435464 2.149535 34 H 3.964475 3.294982 3.911356 11.009392 2.193959 35 H 2.723044 5.313471 7.082238 9.197558 2.807670 36 H 4.011500 5.450445 6.766826 10.951502 2.749295 37 H 3.221700 6.383488 7.831518 10.053546 3.485251 38 H 3.782002 2.024130 4.125271 9.690118 1.926925 39 H 5.189269 3.556990 4.898029 11.383599 2.705871 40 H 7.565894 5.763500 5.182579 15.000271 4.704875 41 H 7.498177 5.183102 5.600899 13.838206 4.699006 42 H 6.375183 3.221530 2.147717 13.011227 3.913931 43 H 3.347980 7.278379 8.620460 7.726033 5.746740 44 H 7.231677 2.096507 2.143625 12.286290 4.891619 45 H 4.093629 8.313315 9.966695 5.620305 7.049286 46 H 2.434548 6.011782 8.165464 5.639197 4.812409 47 H 5.827071 9.776250 11.615263 3.481900 8.842585 48 H 4.825739 7.930150 10.131769 3.483991 7.206201 11 12 13 14 15 11 C 0.000000 12 C 2.538365 0.000000 13 C 2.515545 2.524717 0.000000 14 C 1.526029 3.889664 3.057463 0.000000 15 C 1.499933 2.872484 3.846687 2.481308 0.000000 16 C 3.167764 3.064629 1.389799 3.847717 4.481994 17 C 3.535407 3.650806 1.392152 3.571224 4.869756 18 C 3.659336 4.389940 5.858015 4.258081 2.213695 19 C 4.437490 4.369107 2.443041 4.858831 5.813939 20 C 4.709463 4.805662 2.431492 4.633043 6.124050 21 C 4.792724 2.523679 3.431059 5.994736 5.372754 22 C 3.902274 4.468635 6.135052 4.768923 2.429589 23 C 5.049089 5.067985 2.784303 5.161328 6.495276 24 C 4.917639 5.528330 6.988334 5.287360 3.573092 25 C 5.581919 3.463106 3.999902 6.490961 6.154758 26 C 6.146770 6.635974 8.274196 6.575649 4.716039 27 C 5.187958 5.823508 7.003817 5.292664 4.105376 28 C 7.332084 7.776383 9.373399 7.633544 5.959290 29 C 6.545843 7.093310 8.268675 6.555607 5.487095 30 C 7.507947 7.980799 9.375652 7.629133 6.285987 31 C 8.879505 9.308926 10.672533 8.926940 7.694594 32 H 1.090641 2.805689 2.628637 2.154151 2.109414 33 H 2.845979 1.088594 3.443568 4.164088 2.621319 34 H 2.715231 1.085615 2.893402 4.194195 3.008229 35 H 2.151778 4.155431 3.522540 1.086930 2.716076 36 H 2.163931 4.222449 2.682622 1.088726 3.431712 37 H 2.158014 4.687443 3.996377 1.088487 2.727808 38 H 3.216872 2.425014 2.681656 3.752031 3.734421 39 H 3.712565 3.898031 2.124242 3.552348 4.882932 40 H 5.155582 5.039705 3.415712 5.651977 6.463828 41 H 5.584111 5.719299 3.413945 5.321582 6.972912 42 H 4.942918 2.859630 3.754527 6.230457 5.511283 43 H 4.934082 5.325261 7.128371 5.814116 3.485650 44 H 6.436582 4.442722 4.782302 7.211628 7.009790 45 H 6.334676 6.778925 8.536806 6.902031 4.844269 46 H 4.531229 5.256133 6.165920 4.509295 3.695566 47 H 8.270656 8.661571 10.351799 8.615377 6.853900 48 H 7.004953 7.550420 8.521499 6.865129 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614477 6.742098 0.000000 19 C 1.380241 2.780110 7.969041 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406286 4.185131 6.825107 4.135109 4.807173 22 C 6.627516 7.217568 1.368473 7.980950 8.490260 23 C 2.357963 2.380152 8.592983 1.383375 1.382161 24 C 7.881477 7.711505 1.466544 9.225513 9.080081 25 C 4.523845 4.143229 7.337651 5.119470 4.774753 26 C 9.087296 9.062016 2.503305 10.448255 10.429214 27 C 8.078006 7.488749 2.473293 9.367063 8.854535 28 C 10.277150 10.048688 3.768772 11.628342 11.426179 29 C 9.392920 8.650054 3.749522 10.663382 10.002917 30 C 10.419189 9.869259 4.258906 11.731123 11.237904 31 C 11.761266 11.082813 5.685944 13.057195 12.439402 32 H 2.761580 3.824075 4.306196 3.977806 4.789468 33 H 4.117273 4.454047 3.617713 5.440106 5.704795 34 H 2.947993 4.202080 4.637347 4.235023 5.204261 35 H 4.566853 3.786201 4.039137 5.583856 4.947024 36 H 3.394620 2.931282 5.316825 4.169728 3.784813 37 H 4.567996 4.564959 4.303024 5.521074 5.514576 38 H 3.952281 2.851356 4.887851 4.999297 4.159770 39 H 3.342426 1.079659 6.515743 3.859714 2.143328 40 H 2.146653 3.858921 8.633362 1.078861 3.402396 41 H 3.828325 2.159554 8.836948 3.390855 1.079584 42 H 3.345625 4.694929 7.053633 4.010597 5.209734 43 H 7.539542 8.249237 2.209788 8.884462 9.510192 44 H 5.392105 4.657549 8.076721 5.859192 5.171170 45 H 9.207936 9.452218 2.733507 10.575152 10.796883 46 H 7.318951 6.535615 2.657482 8.560217 7.886828 47 H 11.204531 11.073744 4.641905 12.566129 12.451268 48 H 9.732060 8.733679 4.614226 10.944509 10.048946 21 22 23 24 25 21 C 0.000000 22 C 6.787808 0.000000 23 C 4.762279 8.797963 0.000000 24 C 7.878652 2.532867 9.734278 0.000000 25 C 2.085930 7.652771 5.207259 8.105154 0.000000 26 C 8.906132 3.021465 11.032096 1.398743 9.206119 27 C 8.104470 3.763968 9.682227 1.398495 7.991985 28 C 9.983231 4.400942 12.126409 2.417226 10.079534 29 C 9.272717 4.943521 10.907284 2.417659 8.979689 30 C 10.153818 5.204283 12.074612 2.792577 9.980322 31 C 11.406304 6.607973 13.338702 4.219634 11.089703 32 H 4.768559 4.223066 4.824147 5.677383 5.909250 33 H 3.240424 3.776887 6.089426 4.642085 3.879256 34 H 2.643292 4.396739 5.189310 5.919805 4.126105 35 H 6.313280 4.840972 5.711852 4.818364 6.491320 36 H 5.974575 5.788529 4.304056 6.340341 6.423943 37 H 6.864754 4.694053 5.912760 5.331779 7.509854 38 H 3.744694 5.587386 5.047736 5.585472 3.223563 39 H 4.672148 7.181944 3.363874 7.314760 4.223425 40 H 4.584971 8.497397 2.156068 9.953561 5.815354 41 H 5.639969 9.352900 2.136455 9.738865 5.285529 42 H 1.077141 6.814483 4.892854 8.220966 3.142381 43 H 7.503692 1.076251 9.764937 2.938961 8.436300 44 H 3.126614 8.501048 5.733578 8.715860 1.076988 45 H 9.008687 2.724176 11.278834 2.156086 9.527912 46 H 7.515333 4.023433 8.777873 2.138731 7.299317 47 H 10.822214 5.060443 13.114502 3.397066 10.976614 48 H 9.635767 5.881501 11.055423 3.397677 9.127323 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782145 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799901 6.114935 8.060053 7.489067 8.365821 33 H 5.695768 4.976585 6.799600 6.207712 7.024869 34 H 6.917511 6.425333 8.151114 7.736797 8.517341 35 H 6.166091 4.570948 7.090850 5.751002 6.917335 36 H 7.647250 6.265149 8.686702 7.492908 8.623340 37 H 6.512450 5.468118 7.586696 6.707430 7.675658 38 H 6.887041 5.273231 7.747557 6.349520 7.517228 39 H 8.693793 6.914010 9.572499 7.983099 9.260646 40 H 11.119452 10.201001 12.348107 11.524684 12.538557 41 H 11.113125 9.380808 12.035419 10.449407 11.737677 42 H 9.183070 8.602602 10.339776 9.826470 10.637172 43 H 2.913323 4.307050 4.246298 5.305728 5.284607 44 H 9.819692 8.462232 10.591252 9.341164 10.375243 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762539 0.000000 33 H 8.341830 3.322675 0.000000 34 H 9.886288 2.565246 1.773227 0.000000 35 H 8.152817 3.051509 4.234186 4.681997 0.000000 36 H 9.891995 2.505136 4.715662 4.516763 1.771068 37 H 8.973388 2.479928 4.891435 4.823017 1.768440 38 H 8.688029 4.021713 2.538026 3.479884 3.448046 39 H 10.405960 4.269871 4.487344 4.652014 3.446321 40 H 13.891143 4.515131 6.118418 4.702036 6.468350 41 H 12.874668 5.757693 6.553062 6.206226 5.492539 42 H 11.936072 4.685950 3.633577 2.541753 6.704931 43 H 6.618128 5.157123 4.593344 5.157160 5.899030 44 H 11.396598 6.843623 4.765996 5.174036 7.100777 45 H 4.570971 6.836608 5.865878 6.895630 6.650210 46 H 4.586521 5.539874 4.524966 5.958777 3.686509 47 H 2.666467 8.938909 7.668242 8.969893 8.116795 48 H 2.667200 8.010816 6.718876 8.293368 5.949820 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929494 4.789105 0.000000 39 H 3.046434 4.599173 2.390655 0.000000 40 H 4.994772 6.192345 5.970185 4.938495 0.000000 41 H 4.430770 6.196511 4.715919 2.495081 4.285203 42 H 6.209608 6.989621 4.556357 5.338291 4.225007 43 H 6.830802 5.667525 6.562409 8.233622 9.334872 44 H 7.100690 8.264437 3.741258 4.581363 6.583599 45 H 7.981679 6.759166 7.385343 9.195611 11.159122 46 H 5.409135 4.818967 4.404734 5.906521 9.444276 47 H 9.681128 8.514717 8.760348 10.623418 13.249272 48 H 7.714014 7.088260 6.465752 7.962741 11.861774 41 42 43 44 45 41 H 0.000000 42 H 6.128555 0.000000 43 H 10.391718 7.461042 0.000000 44 H 5.482547 4.154861 9.288133 0.000000 45 H 11.553771 9.165661 2.252283 10.218996 0.000000 46 H 8.366580 8.073670 4.772866 7.742108 4.281011 47 H 13.082157 11.133771 4.696171 11.496094 2.449882 48 H 10.389568 10.275732 6.323407 9.379227 4.943206 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896753 0.0622117 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2936931846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2538691212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= 0.000001 -0.000002 -0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2765 2586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3262 2849. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000455 -0.000003481 -0.000002181 2 9 0.000000280 -0.000003686 -0.000000880 3 9 0.000000343 -0.000000275 -0.000000832 4 8 -0.000000218 0.000001453 0.000000654 5 7 -0.000000415 -0.000001694 0.000002878 6 7 0.000000468 0.000000300 -0.000001270 7 7 -0.000001122 -0.000000325 0.000003684 8 7 -0.000000836 -0.000002154 0.000005227 9 7 -0.000000370 0.000005473 0.000000886 10 6 0.000000172 -0.000000531 -0.000000115 11 6 0.000000465 -0.000000440 -0.000002018 12 6 -0.000000140 -0.000001953 0.000001440 13 6 0.000000182 -0.000000198 -0.000000466 14 6 0.000000848 0.000000959 -0.000003295 15 6 0.000000622 -0.000001161 -0.000001776 16 6 0.000000106 -0.000002058 -0.000000601 17 6 -0.000000120 0.000001322 -0.000000075 18 6 0.000000188 -0.000000603 -0.000001538 19 6 0.000000241 -0.000002007 -0.000001017 20 6 -0.000000022 0.000001339 -0.000000105 21 6 -0.000001214 -0.000003205 0.000003770 22 6 0.000000584 -0.000002527 -0.000001616 23 6 0.000000175 -0.000000256 -0.000000960 24 6 0.000000254 0.000000713 -0.000000811 25 6 -0.000001434 -0.000000892 0.000005453 26 6 0.000000061 -0.000000008 -0.000000962 27 6 -0.000000059 0.000002557 -0.000000186 28 6 0.000000001 0.000001234 -0.000000392 29 6 -0.000000135 0.000003822 0.000000120 30 6 -0.000000067 0.000003171 0.000000087 31 6 -0.000000233 0.000004389 0.000000483 32 1 0.000000661 -0.000001966 -0.000002543 33 1 -0.000000376 -0.000001699 0.000001701 34 1 -0.000000076 -0.000003482 0.000000783 35 1 0.000000613 0.000002342 -0.000002729 36 1 0.000000805 0.000001346 -0.000003432 37 1 0.000001145 0.000000750 -0.000004691 38 1 -0.000000552 0.000001475 0.000001938 39 1 -0.000000140 0.000002607 0.000000349 40 1 0.000000415 -0.000003326 -0.000001339 41 1 -0.000000052 0.000002678 0.000000038 42 1 -0.000000656 -0.000004592 0.000003126 43 1 0.000000515 -0.000003428 -0.000001612 44 1 -0.000001553 0.000000315 0.000006407 45 1 0.000000334 -0.000001460 -0.000001224 46 1 -0.000000023 0.000003102 -0.000000341 47 1 0.000000117 0.000000726 -0.000000450 48 1 -0.000000238 0.000005334 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000092 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= -2.05D-11 DEPred=-3.17D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.49723476D-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: 0.43611 0.56389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002711 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 -0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 -0.00000 0.00000 1.83604 R7 2.55122 0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 0.00000 0.00000 -0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 -0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 -0.00000 0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 -0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 -0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 -0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 -0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 0.00000 2.05694 R29 2.60828 0.00000 -0.00000 0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 -0.00000 0.00000 2.03550 R39 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 -0.00000 0.00000 -0.00000 2.03521 R43 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 0.00000 -0.00000 2.64330 R48 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 -0.00000 0.00000 -0.00000 2.64104 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.643424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741475 -1.575585 2.602852 2 9 0 -3.555525 -0.939202 1.736263 3 9 0 -6.925952 -0.954098 -1.501489 4 8 0 -0.782202 0.310140 -1.217504 5 7 0 -2.177671 1.986197 0.806235 6 7 0 1.561675 -1.046286 0.238713 7 7 0 -1.968578 2.726228 -0.303385 8 7 0 -3.789741 3.459419 0.799821 9 7 0 8.652810 0.785379 -1.743784 10 6 0 -1.501966 -0.187018 -0.117404 11 6 0 -0.865043 -1.549570 0.272177 12 6 0 -1.372001 0.812384 1.051570 13 6 0 -2.968244 -0.396566 -0.486171 14 6 0 -0.773323 -2.476913 -0.936289 15 6 0 0.490032 -1.368816 0.889347 16 6 0 -3.929121 -0.765151 0.447853 17 6 0 -3.408106 -0.224611 -1.795767 18 6 0 2.653998 -0.937598 1.067527 19 6 0 -5.261121 -0.958819 0.142347 20 6 0 -4.735909 -0.409050 -2.155710 21 6 0 -3.272579 2.426762 1.439569 22 6 0 2.394064 -1.187714 2.387601 23 6 0 -5.639504 -0.773212 -1.175266 24 6 0 3.949912 -0.572971 0.485801 25 6 0 -2.960310 3.596860 -0.258801 26 6 0 5.119913 -0.547987 1.251931 27 6 0 4.023268 -0.240658 -0.870655 28 6 0 6.329642 -0.198293 0.684498 29 6 0 5.228535 0.109753 -1.449163 30 6 0 6.390548 0.133363 -0.673025 31 6 0 7.638641 0.493275 -1.263972 32 1 0 -1.521598 -1.989181 1.023959 33 1 0 -0.327896 1.109798 1.131725 34 1 0 -1.694879 0.379525 1.993348 35 1 0 -0.095316 -2.053744 -1.672938 36 1 0 -1.753103 -2.610047 -1.391955 37 1 0 -0.396275 -3.451821 -0.632657 38 1 0 -1.016350 1.248819 -1.307188 39 1 0 -2.679265 0.054713 -2.541711 40 1 0 -5.972493 -1.239951 0.903172 41 1 0 -5.070483 -0.274791 -3.173322 42 1 0 -3.641640 1.975387 2.345267 43 1 0 3.068415 -1.165614 3.226098 44 1 0 -3.080716 4.355180 -1.014021 45 1 0 5.090462 -0.809671 2.300140 46 1 0 3.118779 -0.260795 -1.459947 47 1 0 7.229068 -0.182786 1.282640 48 1 0 5.277269 0.366152 -2.497549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429466 0.000000 3 F 8.719020 4.673653 0.000000 4 O 4.524673 4.239919 6.278902 0.000000 5 N 4.943231 3.364727 6.042938 2.975234 0.000000 6 N 2.557740 5.332904 8.664677 3.074772 4.847756 7 N 5.856296 4.484857 6.289341 2.842637 1.350046 8 N 7.009572 4.503292 5.883110 4.799255 2.183849 9 N 9.330413 12.811259 15.677446 9.461622 11.191241 10 C 3.789583 2.866873 5.650108 1.405506 2.456124 11 C 2.830834 3.123266 6.343114 2.384226 3.809181 12 C 3.546217 2.881776 6.362778 2.397667 1.444690 13 C 4.969323 2.361899 4.123732 2.411028 2.823629 14 C 3.953798 4.153039 6.363432 2.801218 4.992787 15 C 1.744155 4.155522 7.802878 2.979311 4.287150 16 C 5.207235 1.352726 3.580032 3.719242 3.281147 17 C 6.196128 3.606606 3.604718 2.741481 3.629333 18 C 2.534165 6.245429 9.918445 4.311112 5.653483 19 C 6.516567 2.334526 2.339633 4.849759 4.315267 20 C 7.348908 4.101441 2.349760 4.126652 4.588562 21 C 5.786591 3.390840 5.781624 4.212137 1.339416 22 C 1.711089 5.990293 10.101598 5.032793 5.785774 23 C 7.458879 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617701 11.062504 5.106274 6.648254 25 C 6.974702 4.991034 6.162939 4.057807 2.083522 26 C 4.695920 8.697750 12.363216 6.455188 7.737923 27 C 4.961597 8.045004 10.990558 4.849354 6.798712 28 C 6.066681 9.968535 13.455875 7.379326 8.784144 29 C 6.276376 9.402497 12.201068 6.018536 7.966162 30 C 6.750103 10.289773 13.386489 7.195558 8.890195 31 C 8.173335 11.677447 14.638261 8.422963 10.142709 32 H 2.790244 2.397227 6.054447 3.295108 4.035030 33 H 3.243309 3.870589 7.397826 2.522840 2.072603 34 H 3.182730 2.295025 6.430907 3.338766 2.055169 35 H 4.383063 4.983764 6.920708 2.503434 5.177222 36 H 4.821982 3.978215 5.432544 3.082299 5.112509 37 H 3.909380 4.680374 7.044869 3.826661 5.900493 38 H 5.133772 4.527410 6.309833 0.971590 2.521696 39 H 6.389512 4.478477 4.487105 2.327577 3.897559 40 H 6.933898 2.574146 2.602535 5.817144 4.981778 41 H 8.296693 5.180788 2.588291 4.749392 5.414546 42 H 5.646897 2.978780 5.845180 4.862383 2.124133 43 H 2.443596 6.793192 11.058128 6.062235 6.581114 44 H 7.928739 5.984980 6.573576 4.656922 3.121043 45 H 4.426279 8.665324 12.604263 6.936569 7.929337 46 H 4.887390 7.431173 10.068715 3.949988 6.183602 47 H 6.765479 10.820600 14.446830 8.406792 9.665308 48 H 7.096327 9.881668 12.314779 6.193452 8.313582 6 7 8 9 10 6 N 0.000000 7 N 5.195039 0.000000 8 N 7.018110 2.251947 0.000000 9 N 7.587456 10.892912 12.978348 0.000000 10 C 3.201728 2.956234 4.401331 10.330061 0.000000 11 C 2.478583 4.453259 5.824280 10.005280 1.553703 12 C 3.566770 2.419630 3.593833 10.407285 1.543436 13 C 4.633331 3.283990 4.146957 11.748510 1.526391 14 C 2.979855 5.376047 6.881343 10.007326 2.538722 15 C 1.294515 4.923085 6.452621 8.843353 2.525520 16 C 5.501965 4.074042 4.241496 12.865163 2.558287 17 C 5.432585 3.606508 4.522698 12.103243 2.540016 18 C 1.375469 6.055678 7.805588 6.845281 4.386282 19 C 6.824037 4.961763 4.702984 14.149106 3.846347 20 C 6.767488 4.573751 4.959379 13.448202 3.829148 21 C 6.072407 2.197268 1.320271 12.451618 3.520097 22 C 2.308807 6.449263 7.896602 7.754569 4.738722 23 C 7.343766 5.146062 5.023719 14.388283 4.310675 24 C 2.447193 6.821734 8.732755 5.378979 5.498708 25 C 6.500360 1.320424 1.351861 12.040522 4.057646 26 C 3.733091 7.961545 9.779859 4.820118 6.771607 27 C 2.817655 6.710174 8.804782 4.821594 5.576601 28 C 4.863263 8.853768 10.760766 3.501610 7.872564 29 C 4.198954 7.743202 9.879650 3.502704 6.867409 30 C 5.053796 8.759827 10.810653 2.586403 7.918531 31 C 6.446536 9.909968 11.986041 1.159346 9.237322 32 H 3.318468 4.919017 5.906095 10.903080 2.133281 33 H 3.002773 2.713710 4.197052 9.435406 2.149534 34 H 3.964445 3.294982 3.911355 11.009338 2.193959 35 H 2.723050 5.313466 7.082251 9.197573 2.807672 36 H 4.011506 5.450435 6.766845 10.951517 2.749294 37 H 3.221715 6.383483 7.831528 10.053577 3.485251 38 H 3.782001 2.024129 4.125280 9.690101 1.926925 39 H 5.189271 3.556989 4.898062 11.383606 2.705870 40 H 7.565891 5.763480 5.182583 15.000261 4.704876 41 H 7.498181 5.183094 5.600936 13.838219 4.699006 42 H 6.375152 3.221530 2.147717 13.011147 3.913942 43 H 3.347980 7.278392 8.620444 7.726032 5.746741 44 H 7.231665 2.096506 2.143625 12.286240 4.891619 45 H 4.093630 8.313301 9.966649 5.620305 7.049279 46 H 2.434546 6.011751 8.165427 5.639197 4.812396 47 H 5.827071 9.776223 11.615202 3.481900 8.842573 48 H 4.825738 7.930108 10.131713 3.483991 7.206186 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889662 3.057470 0.000000 15 C 1.499933 2.872476 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847732 4.481991 17 C 3.535403 3.650809 1.392152 3.571225 4.869756 18 C 3.659336 4.389916 5.858011 4.258086 2.213695 19 C 4.437492 4.369107 2.443041 4.858846 5.813937 20 C 4.709461 4.805665 2.431492 4.633048 6.124049 21 C 4.792729 2.523679 3.431076 5.994748 5.372746 22 C 3.902273 4.468626 6.135049 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161340 6.495274 24 C 4.917639 5.528297 6.988328 5.287370 3.573092 25 C 5.581920 3.463106 3.999902 6.490964 6.154758 26 C 6.146770 6.635940 8.274189 6.575659 4.716039 27 C 5.187958 5.823469 7.003812 5.292677 4.105375 28 C 7.332084 7.776344 9.373391 7.633556 5.959290 29 C 6.545843 7.093267 8.268669 6.555622 5.487094 30 C 7.507947 7.980756 9.375645 7.629147 6.285987 31 C 8.879506 9.308880 10.672526 8.926955 7.694594 32 H 1.090641 2.805693 2.628632 2.154152 2.109414 33 H 2.845978 1.088594 3.443568 4.164082 2.621313 34 H 2.715228 1.085615 2.893405 4.194195 3.008213 35 H 2.151777 4.155426 3.522551 1.086930 2.716075 36 H 2.163931 4.222450 2.682631 1.088726 3.431712 37 H 2.158014 4.687441 3.996381 1.088487 2.727809 38 H 3.216873 2.425016 2.681651 3.752027 3.734430 39 H 3.712559 3.898035 2.124242 3.552341 4.882933 40 H 5.155586 5.039705 3.415712 5.651996 6.463825 41 H 5.584107 5.719303 3.413945 5.321583 6.972912 42 H 4.942926 2.859630 3.754553 6.230475 5.511271 43 H 4.934082 5.325255 7.128368 5.814114 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334677 6.778896 8.536799 6.902039 4.844269 46 H 4.531229 5.256096 6.165916 4.509307 3.695565 47 H 8.270657 8.661533 10.351790 8.615389 6.853901 48 H 7.004953 7.550375 8.521494 6.865144 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614468 6.742099 0.000000 19 C 1.380241 2.780109 7.969034 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406296 4.185158 6.825075 4.135124 4.807203 22 C 6.627507 7.217569 1.368473 7.980940 8.490259 23 C 2.357964 2.380152 8.592981 1.383375 1.382161 24 C 7.881468 7.711506 1.466544 9.225506 9.080084 25 C 4.523836 4.143238 7.337637 5.119459 4.774759 26 C 9.087283 9.062016 2.503305 10.448245 10.429215 27 C 8.077998 7.488752 2.473293 9.367060 8.854541 28 C 10.277137 10.048689 3.768772 11.628332 11.426181 29 C 9.392912 8.650058 3.749522 10.663377 10.002924 30 C 10.419178 9.869261 4.258906 11.731115 11.237909 31 C 11.761255 11.082815 5.685944 13.057188 12.439408 32 H 2.761579 3.824065 4.306196 3.977803 4.789458 33 H 4.117273 4.454048 3.617685 5.440106 5.704796 34 H 2.947995 4.202085 4.637314 4.235027 5.204267 35 H 4.566869 3.786211 4.039141 5.583875 4.947038 36 H 3.394642 2.931280 5.316829 4.169751 3.784817 37 H 4.568009 4.564957 4.303034 5.521088 5.514578 38 H 3.952275 2.851351 4.887857 4.999290 4.159764 39 H 3.342426 1.079659 6.515748 3.859714 2.143328 40 H 2.146653 3.858920 8.633353 1.078861 3.402396 41 H 3.828325 2.159554 8.836952 3.390855 1.079584 42 H 3.345649 4.694964 7.053592 4.010629 5.209775 43 H 7.539531 8.249238 2.209788 8.884450 9.510190 44 H 5.392092 4.657553 8.076713 5.859176 5.171170 45 H 9.207922 9.452217 2.733507 10.575140 10.796882 46 H 7.318946 6.535619 2.657481 8.560216 7.886836 47 H 11.204517 11.073744 4.641905 12.566117 12.451269 48 H 9.732053 8.733684 4.614226 10.944507 10.048956 21 22 23 24 25 21 C 0.000000 22 C 6.787786 0.000000 23 C 4.762303 8.797957 0.000000 24 C 7.878607 2.532867 9.734277 0.000000 25 C 2.085930 7.652772 5.207256 8.105127 0.000000 26 C 8.906080 3.021465 11.032093 1.398743 9.206089 27 C 8.104422 3.763968 9.682230 1.398494 7.991951 28 C 9.983171 4.400942 12.126406 2.417226 10.079495 29 C 9.272661 4.943521 10.907287 2.417659 8.979647 30 C 10.153756 5.204282 12.074613 2.792577 9.980278 31 C 11.406237 6.607973 13.338703 4.219634 11.089652 32 H 4.768566 4.223064 4.824140 5.677383 5.909249 33 H 3.240420 3.776884 6.089427 4.642043 3.879258 34 H 2.643291 4.396717 5.189315 5.919764 4.126104 35 H 6.313291 4.840971 5.711870 4.818373 6.491325 36 H 5.974595 5.788529 4.304072 6.340349 6.423946 37 H 6.864764 4.694052 5.912768 5.331797 7.509857 38 H 3.744702 5.587403 5.047729 5.585471 3.223568 39 H 4.672176 7.181950 3.363874 7.314766 4.223442 40 H 4.584981 8.497384 2.156068 9.953551 5.815339 41 H 5.640001 9.352901 2.136455 9.738871 5.285541 42 H 1.077141 6.814449 4.892894 8.220912 3.142381 43 H 7.503669 1.076251 9.764929 2.938961 8.436303 44 H 3.126614 8.501054 5.733568 8.715840 1.076988 45 H 9.008637 2.724175 11.278828 2.156086 9.527887 46 H 7.515292 4.023433 8.777878 2.138731 7.299286 47 H 10.822151 5.060443 13.114498 3.397067 10.976575 48 H 9.635710 5.881501 11.055429 3.397677 9.127276 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114935 8.060055 7.489068 8.365823 33 H 5.695728 4.976534 6.799553 6.207656 7.024815 34 H 6.917468 6.425289 8.151067 7.736750 8.517292 35 H 6.166099 4.570960 7.090860 5.751016 6.917347 36 H 7.647259 6.265159 8.686713 7.492920 8.623352 37 H 6.512468 5.468141 7.586719 6.707457 7.675684 38 H 6.887040 5.273220 7.747551 6.349505 7.517216 39 H 8.693799 6.914016 9.572505 7.983106 9.260652 40 H 11.119439 10.200995 12.348093 11.524678 12.538548 41 H 11.113130 9.380818 12.035426 10.449419 11.737687 42 H 9.183006 8.602548 10.339705 9.826407 10.637101 43 H 2.913322 4.307050 4.246298 5.305728 5.284607 44 H 9.819669 8.462203 10.591220 9.341127 10.375205 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341773 3.322682 0.000000 34 H 9.886236 2.565250 1.773227 0.000000 35 H 8.152831 3.051509 4.234174 4.681992 0.000000 36 H 9.892009 2.505137 4.715657 4.516769 1.771068 37 H 8.973417 2.479928 4.891430 4.823016 1.768440 38 H 8.688014 4.021712 2.538029 3.479886 3.448043 39 H 10.405967 4.269860 4.487346 4.652018 3.446324 40 H 13.891133 4.515131 6.118418 4.702040 6.468370 41 H 12.874680 5.757682 6.553064 6.206232 5.492551 42 H 11.935996 4.685961 3.633570 2.541752 6.704945 43 H 6.618128 5.157121 4.593346 5.157140 5.899028 44 H 11.396553 6.843620 4.765999 5.174036 7.100781 45 H 4.570971 6.836609 5.865847 6.895590 6.650216 46 H 4.586522 5.539874 4.524915 5.958737 3.686521 47 H 2.666467 8.938911 7.668197 8.969845 8.116805 48 H 2.667200 8.010818 6.718817 8.293321 5.949836 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929483 4.789102 0.000000 39 H 3.046418 4.599165 2.390653 0.000000 40 H 4.994800 6.192362 5.970178 4.938494 0.000000 41 H 4.430768 6.196509 4.715913 2.495081 4.285203 42 H 6.209638 6.989636 4.556366 5.338324 4.225035 43 H 6.830801 5.667522 6.562429 8.233629 9.334856 44 H 7.100688 8.264438 3.741261 4.581377 6.583578 45 H 7.981685 6.759182 7.385347 9.195615 11.159106 46 H 5.409144 4.818989 4.404720 5.906528 9.444274 47 H 9.681139 8.514740 8.760343 10.623424 13.249257 48 H 7.714027 7.088289 6.465732 7.962749 11.861771 41 42 43 44 45 41 H 0.000000 42 H 6.128599 0.000000 43 H 10.391718 7.461004 0.000000 44 H 5.482552 4.154861 9.288143 0.000000 45 H 11.553774 9.165598 2.252281 10.218978 0.000000 46 H 8.366592 8.073625 4.772866 7.742081 4.281010 47 H 13.082164 11.133695 4.696170 11.496062 2.449882 48 H 10.389583 10.275672 6.323408 9.379185 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896749 0.0622120 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2943641029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2545400492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3111 589. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000639 -0.000003390 -0.000002083 2 9 0.000000369 -0.000003662 -0.000001034 3 9 0.000000239 -0.000000291 -0.000000907 4 8 -0.000000168 0.000001413 0.000000578 5 7 -0.000000744 -0.000001957 0.000003112 6 7 0.000000370 0.000000195 -0.000001420 7 7 -0.000000911 -0.000000269 0.000004060 8 7 -0.000001182 -0.000002485 0.000005121 9 7 -0.000000382 0.000005427 0.000000873 10 6 0.000000025 -0.000000384 0.000000011 11 6 0.000000479 -0.000000675 -0.000002034 12 6 -0.000000290 -0.000001948 0.000001352 13 6 0.000000080 -0.000000355 -0.000000257 14 6 0.000000786 0.000001053 -0.000003294 15 6 0.000000483 -0.000001073 -0.000001787 16 6 0.000000200 -0.000001995 -0.000000775 17 6 -0.000000021 0.000001343 -0.000000036 18 6 0.000000289 -0.000000583 -0.000001272 19 6 0.000000322 -0.000002019 -0.000001010 20 6 -0.000000010 0.000001379 -0.000000241 21 6 -0.000000752 -0.000003126 0.000003638 22 6 0.000000466 -0.000002536 -0.000001600 23 6 0.000000184 -0.000000320 -0.000000627 24 6 0.000000179 0.000000689 -0.000000864 25 6 -0.000001405 -0.000000583 0.000005347 26 6 0.000000242 0.000000018 -0.000000835 27 6 0.000000021 0.000002617 -0.000000378 28 6 0.000000086 0.000001246 -0.000000453 29 6 -0.000000102 0.000003835 0.000000102 30 6 -0.000000100 0.000003157 0.000000060 31 6 -0.000000318 0.000004400 0.000000547 32 1 0.000000693 -0.000001967 -0.000002574 33 1 -0.000000367 -0.000001706 0.000001706 34 1 -0.000000073 -0.000003371 0.000000717 35 1 0.000000603 0.000002311 -0.000002731 36 1 0.000000804 0.000001340 -0.000003448 37 1 0.000001134 0.000000744 -0.000004681 38 1 -0.000000527 0.000001506 0.000001936 39 1 -0.000000152 0.000002642 0.000000317 40 1 0.000000446 -0.000003334 -0.000001358 41 1 -0.000000077 0.000002699 -0.000000044 42 1 -0.000000613 -0.000004543 0.000003044 43 1 0.000000501 -0.000003465 -0.000001628 44 1 -0.000001579 0.000000349 0.000006376 45 1 0.000000338 -0.000001468 -0.000001194 46 1 -0.000000006 0.000003121 -0.000000351 47 1 0.000000068 0.000000700 -0.000000424 48 1 -0.000000268 0.000005322 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001937 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 0.000000016 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= 1.64D-11 DEPred=-3.64D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.88092576D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000950 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 -0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 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D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D86 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D87 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D88 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05220 -0.00000 0.00000 -0.00000 -0.00000 -3.05220 D90 0.08929 -0.00000 0.00000 -0.00000 -0.00000 0.08929 D91 0.09313 -0.00000 0.00000 -0.00001 -0.00001 0.09313 D92 -3.04856 -0.00000 0.00000 -0.00001 -0.00001 -3.04857 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D95 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D96 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D97 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D98 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D99 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D101 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D102 0.00984 -0.00000 0.00000 -0.00000 -0.00000 0.00984 D103 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13165 D105 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D106 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D107 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00209 D108 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D109 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D112 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D113 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D114 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D116 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D120 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D121 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000010 0.000004 NO Predicted change in Energy=-9.542468D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741477 -1.575573 2.602854 2 9 0 -3.555527 -0.939210 1.736260 3 9 0 -6.925949 -0.954104 -1.501497 4 8 0 -0.782202 0.310148 -1.217497 5 7 0 -2.177679 1.986197 0.806242 6 7 0 1.561677 -1.046284 0.238713 7 7 0 -1.968583 2.726233 -0.303374 8 7 0 -3.789756 3.459412 0.799824 9 7 0 8.652816 0.785358 -1.743791 10 6 0 -1.501967 -0.187014 -0.117400 11 6 0 -0.865041 -1.549566 0.272178 12 6 0 -1.372007 0.812386 1.051576 13 6 0 -2.968243 -0.396565 -0.486171 14 6 0 -0.773320 -2.476906 -0.936289 15 6 0 0.490034 -1.368810 0.889348 16 6 0 -3.929121 -0.765155 0.447850 17 6 0 -3.408104 -0.224605 -1.795767 18 6 0 2.654000 -0.937594 1.067527 19 6 0 -5.261120 -0.958826 0.142341 20 6 0 -4.735905 -0.409046 -2.155713 21 6 0 -3.272592 2.426756 1.439572 22 6 0 2.394066 -1.187704 2.387601 23 6 0 -5.639502 -0.773215 -1.175272 24 6 0 3.949915 -0.572970 0.485799 25 6 0 -2.960319 3.596861 -0.258794 26 6 0 5.119915 -0.547980 1.251931 27 6 0 4.023273 -0.240670 -0.870660 28 6 0 6.329645 -0.198291 0.684497 29 6 0 5.228540 0.109737 -1.449169 30 6 0 6.390552 0.133353 -0.673029 31 6 0 7.638646 0.493259 -1.263978 32 1 0 -1.521595 -1.989179 1.023960 33 1 0 -0.327903 1.109803 1.131734 34 1 0 -1.694886 0.379524 1.993352 35 1 0 -0.095314 -2.053735 -1.672938 36 1 0 -1.753100 -2.610041 -1.391955 37 1 0 -0.396270 -3.451814 -0.632659 38 1 0 -1.016350 1.248827 -1.307180 39 1 0 -2.679262 0.054724 -2.541709 40 1 0 -5.972493 -1.239963 0.903163 41 1 0 -5.070479 -0.274784 -3.173325 42 1 0 -3.641656 1.975376 2.345266 43 1 0 3.068416 -1.165602 3.226099 44 1 0 -3.080724 4.355183 -1.014012 45 1 0 5.090463 -0.809654 2.300142 46 1 0 3.118785 -0.260811 -1.459952 47 1 0 7.229070 -0.182778 1.282640 48 1 0 5.277275 0.366126 -2.497557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429468 0.000000 3 F 8.719021 4.673653 0.000000 4 O 4.524668 4.239919 6.278902 0.000000 5 N 4.943226 3.364729 6.042938 2.975234 0.000000 6 N 2.557740 5.332906 8.664677 3.074772 4.847763 7 N 5.856289 4.484860 6.289344 2.842638 1.350046 8 N 7.009569 4.503293 5.883103 4.799253 2.183849 9 N 9.330413 12.811266 15.677447 9.461627 11.191260 10 C 3.789580 2.866873 5.650109 1.405506 2.456124 11 C 2.830835 3.123265 6.343114 2.384225 3.809181 12 C 3.546213 2.881777 6.362777 2.397667 1.444689 13 C 4.969322 2.361899 4.123732 2.411028 2.823628 14 C 3.953801 4.153036 6.363429 2.801219 4.992787 15 C 1.744155 4.155524 7.802879 2.979309 4.287151 16 C 5.207236 1.352726 3.580032 3.719242 3.281148 17 C 6.196127 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245433 9.918446 4.311111 5.653489 19 C 6.516568 2.334526 2.339633 4.849759 4.315268 20 C 7.348909 4.101441 2.349760 4.126652 4.588561 21 C 5.786589 3.390841 5.781618 4.212136 1.339416 22 C 1.711089 5.990296 10.101600 5.032790 5.785775 23 C 7.458880 3.584344 1.339436 4.976828 4.850255 24 C 3.972557 7.617706 11.062505 5.106275 6.648264 25 C 6.974696 4.991037 6.162938 4.057806 2.083522 26 C 4.695919 8.697754 12.363216 6.455187 7.737930 27 C 4.961598 8.045011 10.990559 4.849359 6.798730 28 C 6.066681 9.968540 13.455875 7.379326 8.784154 29 C 6.276376 9.402504 12.201069 6.018543 7.966182 30 C 6.750103 10.289779 13.386490 7.195562 8.890211 31 C 8.173335 11.677453 14.638262 8.422967 10.142727 32 H 2.790245 2.397225 6.054449 3.295108 4.035029 33 H 3.243302 3.870589 7.397826 2.522841 2.072603 34 H 3.182728 2.295025 6.430906 3.338766 2.055168 35 H 4.383065 4.983761 6.920705 2.503435 5.177222 36 H 4.821985 3.978210 5.432540 3.082301 5.112508 37 H 3.909385 4.680370 7.044866 3.826661 5.900493 38 H 5.133766 4.527411 6.309835 0.971590 2.521696 39 H 6.389511 4.478478 4.487106 2.327577 3.897557 40 H 6.933900 2.574146 2.602535 5.817144 4.981779 41 H 8.296693 5.180788 2.588291 4.749392 5.414544 42 H 5.646897 2.978778 5.845170 4.862380 2.124133 43 H 2.443596 6.793195 11.058130 6.062231 6.581114 44 H 7.928732 5.984983 6.573577 4.656922 3.121043 45 H 4.426279 8.665327 12.604264 6.936565 7.929338 46 H 4.887390 7.431180 10.068716 3.949997 6.183624 47 H 6.765479 10.820605 14.446830 8.406791 9.665315 48 H 7.096327 9.881675 12.314780 6.193460 8.313607 6 7 8 9 10 6 N 0.000000 7 N 5.195044 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587456 10.892930 12.978372 0.000000 10 C 3.201730 2.956235 4.401329 10.330067 0.000000 11 C 2.478583 4.453260 5.824278 10.005280 1.553703 12 C 3.566778 2.419629 3.593833 10.407300 1.543436 13 C 4.633333 3.283992 4.146953 11.748514 1.526391 14 C 2.979853 5.376048 6.881340 10.007321 2.538722 15 C 1.294515 4.923085 6.452622 8.843353 2.525520 16 C 5.501967 4.074045 4.241494 12.865168 2.558287 17 C 5.432586 3.606509 4.522691 12.103244 2.540017 18 C 1.375469 6.055681 7.805595 6.845281 4.386284 19 C 6.824038 4.961766 4.702981 14.149109 3.846347 20 C 6.767488 4.573752 4.959372 13.448203 3.829148 21 C 6.072415 2.197268 1.320271 12.451641 3.520095 22 C 2.308807 6.449260 7.896605 7.754569 4.738722 23 C 7.343766 5.146065 5.023713 14.388284 4.310675 24 C 2.447193 6.821741 8.732767 5.378979 5.498711 25 C 6.500365 1.320424 1.351861 12.040543 4.057646 26 C 3.733091 7.961548 9.779868 4.820118 6.771608 27 C 2.817655 6.710191 8.804802 4.821593 5.576608 28 C 4.863263 8.853774 10.760779 3.501610 7.872567 29 C 4.198954 7.743222 9.879674 3.502704 6.867416 30 C 5.053796 8.759841 10.810672 2.586403 7.918536 31 C 6.446536 9.909984 11.986063 1.159346 9.237328 32 H 3.318468 4.919017 5.906093 10.903080 2.133281 33 H 3.002783 2.713709 4.197053 9.435424 2.149534 34 H 3.964452 3.294982 3.911355 11.009354 2.193959 35 H 2.723048 5.313468 7.082248 9.197568 2.807672 36 H 4.011504 5.450437 6.766840 10.951512 2.749294 37 H 3.221711 6.383484 7.831526 10.053567 3.485251 38 H 3.782003 2.024130 4.125279 9.690109 1.926925 39 H 5.189271 3.556989 4.898054 11.383607 2.705870 40 H 7.565892 5.763484 5.182581 15.000266 4.704876 41 H 7.498180 5.183096 5.600927 13.838219 4.699006 42 H 6.375160 3.221530 2.147717 13.011171 3.913940 43 H 3.347980 7.278388 8.620446 7.726032 5.746741 44 H 7.231670 2.096506 2.143625 12.286261 4.891619 45 H 4.093630 8.313298 9.966652 5.620305 7.049278 46 H 2.434546 6.011774 8.165450 5.639197 4.812405 47 H 5.827071 9.776226 11.615213 3.481900 8.842575 48 H 4.825738 7.930133 10.131742 3.483991 7.206195 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526030 3.889663 3.057469 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167767 3.064629 1.389799 3.847729 4.481992 17 C 3.535404 3.650808 1.392152 3.571225 4.869756 18 C 3.659336 4.389922 5.858013 4.258084 2.213695 19 C 4.437492 4.369107 2.443040 4.858843 5.813938 20 C 4.709462 4.805665 2.431492 4.633047 6.124049 21 C 4.792728 2.523679 3.431072 5.994745 5.372748 22 C 3.902273 4.468627 6.135049 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161337 6.495275 24 C 4.917639 5.528306 6.988330 5.287367 3.573092 25 C 5.581919 3.463106 3.999901 6.490963 6.154758 26 C 6.146770 6.635947 8.274190 6.575658 4.716039 27 C 5.187958 5.823484 7.003816 5.292671 4.105376 28 C 7.332084 7.776353 9.373393 7.633554 5.959290 29 C 6.545843 7.093283 8.268674 6.555615 5.487094 30 C 7.507947 7.980769 9.375649 7.629143 6.285987 31 C 8.879506 9.308894 10.672529 8.926950 7.694594 32 H 1.090641 2.805692 2.628633 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621315 34 H 2.715228 1.085615 2.893404 4.194195 3.008217 35 H 2.151777 4.155427 3.522549 1.086930 2.716075 36 H 2.163931 4.222450 2.682629 1.088726 3.431712 37 H 2.158014 4.687442 3.996380 1.088487 2.727809 38 H 3.216872 2.425016 2.681652 3.752028 3.734428 39 H 3.712560 3.898034 2.124242 3.552343 4.882933 40 H 5.155585 5.039705 3.415712 5.651992 6.463826 41 H 5.584108 5.719303 3.413945 5.321583 6.972912 42 H 4.942924 2.859630 3.754547 6.230471 5.511274 43 H 4.934082 5.325256 7.128368 5.814115 3.485650 44 H 6.436582 4.442722 4.782298 7.211629 7.009792 45 H 6.334677 6.778897 8.536799 6.902040 4.844269 46 H 4.531229 5.256115 6.165922 4.509299 3.695566 47 H 8.270657 8.661539 10.351792 8.615388 6.853901 48 H 7.004953 7.550395 8.521499 6.865136 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614470 6.742099 0.000000 19 C 1.380241 2.780109 7.969036 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406294 4.185152 6.825083 4.135120 4.807196 22 C 6.627509 7.217569 1.368473 7.980942 8.490259 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881471 7.711507 1.466544 9.225508 9.080084 25 C 4.523838 4.143236 7.337641 5.119461 4.774757 26 C 9.087286 9.062016 2.503306 10.448247 10.429215 27 C 8.078003 7.488754 2.473293 9.367063 8.854542 28 C 10.277141 10.048689 3.768772 11.628335 11.426181 29 C 9.392917 8.650060 3.749522 10.663381 10.002926 30 C 10.419182 9.869262 4.258906 11.731119 11.237910 31 C 11.761259 11.082817 5.685944 13.057192 12.439408 32 H 2.761579 3.824068 4.306196 3.977804 4.789460 33 H 4.117273 4.454048 3.617692 5.440106 5.704796 34 H 2.947995 4.202084 4.637322 4.235026 5.204266 35 H 4.566866 3.786209 4.039139 5.583871 4.947036 36 H 3.394637 2.931281 5.316828 4.169746 3.784816 37 H 4.568005 4.564958 4.303032 5.521084 5.514577 38 H 3.952277 2.851352 4.887856 4.999291 4.159765 39 H 3.342426 1.079659 6.515747 3.859714 2.143328 40 H 2.146653 3.858920 8.633355 1.078861 3.402395 41 H 3.828325 2.159554 8.836951 3.390855 1.079584 42 H 3.345644 4.694956 7.053602 4.010622 5.209766 43 H 7.539533 8.249238 2.209788 8.884452 9.510190 44 H 5.392094 4.657551 8.076716 5.859178 5.171169 45 H 9.207924 9.452216 2.733507 10.575141 10.796881 46 H 7.318952 6.535622 2.657481 8.560220 7.886838 47 H 11.204520 11.073743 4.641905 12.566119 12.451269 48 H 9.732059 8.733687 4.614226 10.944512 10.048957 21 22 23 24 25 21 C 0.000000 22 C 6.787790 0.000000 23 C 4.762298 8.797958 0.000000 24 C 7.878619 2.532867 9.734278 0.000000 25 C 2.085930 7.652771 5.207256 8.105136 0.000000 26 C 8.906090 3.021465 11.032093 1.398743 9.206094 27 C 8.104442 3.763968 9.682232 1.398495 7.991969 28 C 9.983184 4.400942 12.126407 2.417226 10.079504 29 C 9.272683 4.943521 10.907289 2.417659 8.979668 30 C 10.153775 5.204282 12.074614 2.792577 9.980294 31 C 11.406258 6.607972 13.338705 4.219634 11.089671 32 H 4.768564 4.223065 4.824142 5.677383 5.909249 33 H 3.240421 3.776884 6.089427 4.642055 3.879258 34 H 2.643291 4.396721 5.189314 5.919774 4.126104 35 H 6.313289 4.840971 5.711867 4.818370 6.491324 36 H 5.974590 5.788529 4.304068 6.340346 6.423945 37 H 6.864761 4.694053 5.912766 5.331792 7.509856 38 H 3.744701 5.587399 5.047731 5.585473 3.223568 39 H 4.672170 7.181948 3.363874 7.314766 4.223438 40 H 4.584978 8.497387 2.156068 9.953554 5.815342 41 H 5.639994 9.352900 2.136455 9.738871 5.285537 42 H 1.077141 6.814456 4.892885 8.220926 3.142381 43 H 7.503673 1.076251 9.764931 2.938961 8.436301 44 H 3.126614 8.501052 5.733569 8.715848 1.076988 45 H 9.008641 2.724175 11.278828 2.156086 9.527886 46 H 7.515315 4.023433 8.777880 2.138731 7.299310 47 H 10.822162 5.060443 13.114498 3.397067 10.976581 48 H 9.635736 5.881502 11.055431 3.397677 9.127303 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114935 8.060055 7.489068 8.365823 33 H 5.695735 4.976554 6.799564 6.207676 7.024832 34 H 6.917476 6.425305 8.151077 7.736767 8.517305 35 H 6.166098 4.570953 7.090858 5.751009 6.917343 36 H 7.647258 6.265154 8.686711 7.492914 8.623348 37 H 6.512467 5.468131 7.586715 6.707445 7.675676 38 H 6.887039 5.273230 7.747552 6.349515 7.517222 39 H 8.693797 6.914018 9.572504 7.983108 9.260653 40 H 11.119442 10.200999 12.348097 11.524682 12.538551 41 H 11.113129 9.380818 12.035425 10.449419 11.737687 42 H 9.183018 8.602568 10.339721 9.826430 10.637122 43 H 2.913322 4.307050 4.246297 5.305728 5.284607 44 H 9.819673 8.462221 10.591227 9.341148 10.375220 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341790 3.322680 0.000000 34 H 9.886251 2.565249 1.773227 0.000000 35 H 8.152826 3.051509 4.234177 4.681993 0.000000 36 H 9.892004 2.505137 4.715658 4.516768 1.771068 37 H 8.973408 2.479928 4.891431 4.823016 1.768440 38 H 8.688021 4.021712 2.538028 3.479886 3.448044 39 H 10.405967 4.269863 4.487345 4.652017 3.446325 40 H 13.891137 4.515131 6.118419 4.702039 6.468366 41 H 12.874679 5.757684 6.553064 6.206231 5.492549 42 H 11.936018 4.685958 3.633571 2.541752 6.704942 43 H 6.618128 5.157121 4.593345 5.157143 5.899028 44 H 11.396572 6.843620 4.765999 5.174036 7.100781 45 H 4.570971 6.836609 5.865848 6.895594 6.650217 46 H 4.586521 5.539874 4.524939 5.958755 3.686512 47 H 2.666467 8.938911 7.668205 8.969853 8.116804 48 H 2.667199 8.010817 6.718841 8.293339 5.949827 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929485 4.789103 0.000000 39 H 3.046421 4.599167 2.390653 0.000000 40 H 4.994794 6.192358 5.970180 4.938494 0.000000 41 H 4.430768 6.196510 4.715914 2.495081 4.285203 42 H 6.209631 6.989632 4.556365 5.338317 4.225029 43 H 6.830801 5.667524 6.562423 8.233627 9.334859 44 H 7.100688 8.264437 3.741261 4.581373 6.583582 45 H 7.981687 6.759184 7.385342 9.195613 11.159108 46 H 5.409137 4.818975 4.404735 5.906531 9.444278 47 H 9.681138 8.514738 8.760343 10.623422 13.249260 48 H 7.714020 7.088274 6.465747 7.962752 11.861775 41 42 43 44 45 41 H 0.000000 42 H 6.128589 0.000000 43 H 10.391718 7.461011 0.000000 44 H 5.482550 4.154861 9.288139 0.000000 45 H 11.553772 9.165606 2.252280 10.218975 0.000000 46 H 8.366593 8.073647 4.772867 7.742104 4.281010 47 H 13.082162 11.133709 4.696170 11.496067 2.449882 48 H 10.389583 10.275697 6.323408 9.379213 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896751 0.0622119 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2941372626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2543132066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2957 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2376 715. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 3 cycles NFock= 3 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 0.000000578 -0.000003426 -0.000002145 2 9 0.000000359 -0.000003668 -0.000000974 3 9 0.000000228 -0.000000291 -0.000000900 4 8 -0.000000203 0.000001474 0.000000593 5 7 -0.000000656 -0.000001854 0.000002997 6 7 0.000000342 0.000000213 -0.000001351 7 7 -0.000001034 -0.000000247 0.000003930 8 7 -0.000001120 -0.000002360 0.000005169 9 7 -0.000000356 0.000005469 0.000000868 10 6 0.000000037 -0.000000434 -0.000000026 11 6 0.000000518 -0.000000646 -0.000002009 12 6 -0.000000237 -0.000002002 0.000001357 13 6 0.000000128 -0.000000309 -0.000000363 14 6 0.000000792 0.000001045 -0.000003280 15 6 0.000000504 -0.000001085 -0.000001782 16 6 0.000000253 -0.000001989 -0.000000728 17 6 -0.000000053 0.000001331 -0.000000041 18 6 0.000000320 -0.000000573 -0.000001342 19 6 0.000000225 -0.000002023 -0.000001009 20 6 0.000000018 0.000001372 -0.000000206 21 6 -0.000000881 -0.000003152 0.000003709 22 6 0.000000488 -0.000002533 -0.000001605 23 6 0.000000224 -0.000000283 -0.000000738 24 6 0.000000196 0.000000682 -0.000000834 25 6 -0.000001304 -0.000000743 0.000005350 26 6 0.000000219 0.000000009 -0.000000866 27 6 0.000000007 0.000002610 -0.000000343 28 6 0.000000045 0.000001248 -0.000000502 29 6 -0.000000036 0.000003846 0.000000137 30 6 -0.000000046 0.000003185 0.000000033 31 6 -0.000000410 0.000004338 0.000000585 32 1 0.000000694 -0.000001971 -0.000002570 33 1 -0.000000371 -0.000001701 0.000001698 34 1 -0.000000088 -0.000003396 0.000000769 35 1 0.000000598 0.000002315 -0.000002730 36 1 0.000000802 0.000001340 -0.000003447 37 1 0.000001135 0.000000748 -0.000004684 38 1 -0.000000525 0.000001476 0.000001939 39 1 -0.000000162 0.000002618 0.000000340 40 1 0.000000433 -0.000003331 -0.000001331 41 1 -0.000000067 0.000002686 -0.000000006 42 1 -0.000000629 -0.000004552 0.000003094 43 1 0.000000515 -0.000003459 -0.000001614 44 1 -0.000001585 0.000000347 0.000006387 45 1 0.000000335 -0.000001478 -0.000001203 46 1 -0.000000022 0.000003123 -0.000000354 47 1 0.000000069 0.000000697 -0.000000420 48 1 -0.000000278 0.000005331 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006387 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.45943826D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003507 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 -0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 -0.00000 0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 -0.00000 0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 -0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 -0.00000 0.00000 0.00000 0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 -0.00000 0.00000 -0.00000 -0.00000 1.78990 A8 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A9 1.87185 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 -0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 -0.00000 0.00000 -0.00000 -0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 -0.00000 0.00000 0.00000 0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A29 2.03366 -0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04799 -0.00000 0.00000 0.00000 0.00000 2.04800 A41 2.15997 -0.00000 0.00000 -0.00000 -0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 -0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 -0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 -0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12503 0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 -0.00000 0.00000 -0.00000 -0.00000 1.92435 A58 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12506 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 0.00000 0.00000 0.00000 0.00000 2.00449 A67 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 -0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 0.00000 0.00000 2.09609 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13656 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 -0.00000 0.00000 -0.00001 -0.00001 -0.80445 D7 1.31890 -0.00000 0.00000 -0.00001 -0.00001 1.31890 D8 3.02608 0.00000 0.00000 0.00001 0.00001 3.02609 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01363 0.00000 0.00000 0.00001 0.00001 -1.01362 D11 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0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 -0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D121 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 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 0.000035 0.000004 NO Predicted change in Energy=-1.128767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741471 -1.575622 2.602844 2 9 0 -3.555519 -0.939177 1.736271 3 9 0 -6.925963 -0.954080 -1.501462 4 8 0 -0.782204 0.310116 -1.217522 5 7 0 -2.177647 1.986195 0.806217 6 7 0 1.561670 -1.046295 0.238712 7 7 0 -1.968564 2.726215 -0.303413 8 7 0 -3.789702 3.459433 0.799815 9 7 0 8.652794 0.785436 -1.743762 10 6 0 -1.501964 -0.187030 -0.117414 11 6 0 -0.865048 -1.549584 0.272171 12 6 0 -1.371983 0.812378 1.051553 13 6 0 -2.968245 -0.396570 -0.486172 14 6 0 -0.773332 -2.476931 -0.936291 15 6 0 0.490027 -1.368835 0.889342 16 6 0 -3.929120 -0.765136 0.447862 17 6 0 -3.408112 -0.224626 -1.795767 18 6 0 2.653992 -0.937612 1.067527 19 6 0 -5.261123 -0.958797 0.142364 20 6 0 -4.735919 -0.409058 -2.155701 21 6 0 -3.272540 2.426777 1.439565 22 6 0 2.394058 -1.187744 2.387598 23 6 0 -5.639512 -0.773201 -1.175248 24 6 0 3.949904 -0.572971 0.485805 25 6 0 -2.960286 3.596857 -0.258821 26 6 0 5.119906 -0.547999 1.251934 27 6 0 4.023257 -0.240633 -0.870645 28 6 0 6.329633 -0.198291 0.684506 29 6 0 5.228522 0.109793 -1.449147 30 6 0 6.390536 0.133391 -0.673011 31 6 0 7.638627 0.493319 -1.263954 32 1 0 -1.521605 -1.989189 1.023955 33 1 0 -0.327875 1.109786 1.131696 34 1 0 -1.694855 0.379527 1.993335 35 1 0 -0.095323 -2.053768 -1.672942 36 1 0 -1.753112 -2.610062 -1.391958 37 1 0 -0.396289 -3.451840 -0.632656 38 1 0 -1.016349 1.248796 -1.307212 39 1 0 -2.679273 0.054683 -2.541718 40 1 0 -5.972494 -1.239914 0.903196 41 1 0 -5.070497 -0.274808 -3.173313 42 1 0 -3.641592 1.975413 2.345271 43 1 0 3.068409 -1.165650 3.226096 44 1 0 -3.080697 4.355171 -1.014046 45 1 0 5.090458 -0.809704 2.300138 46 1 0 3.118767 -0.260762 -1.459935 47 1 0 7.229060 -0.182792 1.282647 48 1 0 5.277253 0.366212 -2.497529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719013 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943243 3.364719 6.042939 2.975234 0.000000 6 N 2.557740 5.332895 8.664677 3.074770 4.847735 7 N 5.856314 4.484845 6.289332 2.842635 1.350046 8 N 7.009581 4.503284 5.883121 4.799260 2.183849 9 N 9.330413 12.811238 15.677446 9.461609 11.191186 10 C 3.789590 2.866873 5.650108 1.405506 2.456125 11 C 2.830833 3.123270 6.343114 2.384226 3.809180 12 C 3.546229 2.881772 6.362779 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153052 6.363440 2.801215 4.992787 15 C 1.744154 4.155519 7.802877 2.979316 4.287145 16 C 5.207231 1.352726 3.580032 3.719241 3.281143 17 C 6.196129 3.606606 3.604718 2.741480 3.629338 18 C 2.534165 6.245418 9.918443 4.311115 5.653464 19 C 6.516561 2.334526 2.339633 4.849758 4.315264 20 C 7.348906 4.101441 2.349760 4.126651 4.588567 21 C 5.786597 3.390834 5.781637 4.212142 1.339416 22 C 1.711089 5.990282 10.101594 5.032804 5.785770 23 C 7.458874 3.584344 1.339436 4.976827 4.850256 24 C 3.972556 7.617686 11.062503 5.106272 6.648223 25 C 6.974717 4.991022 6.162936 4.057809 2.083522 26 C 4.695920 8.697735 12.363214 6.455190 7.737899 27 C 4.961597 8.044987 10.990558 4.849341 6.798664 28 C 6.066682 9.968518 13.455873 7.379324 8.784111 29 C 6.276375 9.402478 12.201068 6.018521 7.966108 30 C 6.750103 10.289754 13.386489 7.195549 8.890149 31 C 8.173335 11.677426 14.638260 8.422951 10.142658 32 H 2.790241 2.397233 6.054442 3.295108 4.035031 33 H 3.243330 3.870587 7.397826 2.522838 2.072604 34 H 3.182734 2.295023 6.430911 3.338766 2.055169 35 H 4.383058 4.983774 6.920720 2.503430 5.177220 36 H 4.821976 3.978234 5.432555 3.082293 5.112512 37 H 3.909367 4.680387 7.044876 3.826659 5.900493 38 H 5.133791 4.527406 6.309829 0.971590 2.521697 39 H 6.389515 4.478477 4.487105 2.327577 3.897568 40 H 6.933890 2.574146 2.602535 5.817143 4.981772 41 H 8.296691 5.180788 2.588291 4.749391 5.414552 42 H 5.646897 2.978780 5.845202 4.862388 2.124133 43 H 2.443596 6.793179 11.058121 6.062248 6.581112 44 H 7.928756 5.984967 6.573568 4.656924 3.121043 45 H 4.426280 8.665311 12.604261 6.936576 7.929325 46 H 4.887388 7.431155 10.068715 3.949967 6.183547 47 H 6.765479 10.820584 14.446828 8.406792 9.665279 48 H 7.096326 9.881648 12.314780 6.193430 8.313520 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587455 10.892863 12.978280 0.000000 10 C 3.201720 2.956232 4.401335 10.330044 0.000000 11 C 2.478584 4.453257 5.824282 10.005279 1.553703 12 C 3.566748 2.419630 3.593833 10.407241 1.543436 13 C 4.633328 3.283983 4.146965 11.748498 1.526391 14 C 2.979863 5.376043 6.881350 10.007342 2.538722 15 C 1.294515 4.923085 6.452617 8.843352 2.525519 16 C 5.501961 4.074031 4.241497 12.865149 2.558287 17 C 5.432585 3.606506 4.522715 12.103239 2.540016 18 C 1.375468 6.055669 7.805566 6.845280 4.386277 19 C 6.824034 4.961751 4.702986 14.149096 3.846347 20 C 6.767488 4.573747 4.959398 13.448202 3.829148 21 C 6.072385 2.197268 1.320271 12.451553 3.520101 22 C 2.308807 6.449270 7.896594 7.754569 4.738724 23 C 7.343765 5.146054 5.023730 14.388279 4.310674 24 C 2.447193 6.821712 8.732719 5.378979 5.498699 25 C 6.500344 1.320424 1.351861 12.040464 4.057647 26 C 3.733090 7.961532 9.779828 4.820118 6.771601 27 C 2.817654 6.710131 8.804729 4.821593 5.576585 28 C 4.863263 8.853745 10.760724 3.501610 7.872555 29 C 4.198954 7.743152 9.879589 3.502703 6.867390 30 C 5.053795 8.759788 10.810597 2.586403 7.918517 31 C 6.446536 9.909923 11.985978 1.159346 9.237306 32 H 3.318469 4.919015 5.906097 10.903082 2.133280 33 H 3.002745 2.713713 4.197051 9.435352 2.149533 34 H 3.964420 3.294983 3.911355 11.009291 2.193960 35 H 2.723059 5.313462 7.082256 9.197589 2.807671 36 H 4.011512 5.450431 6.766856 10.951532 2.749294 37 H 3.221728 6.383480 7.831534 10.053604 3.485251 38 H 3.781997 2.024128 4.125284 9.690077 1.926924 39 H 5.189271 3.556993 4.898083 11.383605 2.705870 40 H 7.565888 5.763466 5.182580 15.000249 4.704875 41 H 7.498183 5.183093 5.600959 13.838224 4.699006 42 H 6.375127 3.221530 2.147717 13.011079 3.913949 43 H 3.347980 7.278402 8.620436 7.726032 5.746744 44 H 7.231653 2.096506 2.143625 12.286183 4.891619 45 H 4.093629 8.313302 9.966631 5.620305 7.049277 46 H 2.434546 6.011697 8.165370 5.639197 4.812375 47 H 5.827071 9.776205 11.615165 3.481900 8.842566 48 H 4.825738 7.930045 10.131642 3.483991 7.206164 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524719 0.000000 14 C 1.526029 3.889661 3.057475 0.000000 15 C 1.499933 2.872470 3.846685 2.481308 0.000000 16 C 3.167770 3.064628 1.389799 3.847743 4.481989 17 C 3.535401 3.650812 1.392152 3.571224 4.869755 18 C 3.659336 4.389897 5.858008 4.258091 2.213695 19 C 4.437494 4.369107 2.443041 4.858858 5.813935 20 C 4.709459 4.805668 2.431492 4.633050 6.124048 21 C 4.792731 2.523679 3.431085 5.994755 5.372739 22 C 3.902273 4.468621 6.135048 4.768921 2.429588 23 C 5.049089 5.067988 2.784303 5.161347 6.495273 24 C 4.917639 5.528268 6.988322 5.287379 3.573092 25 C 5.581920 3.463107 3.999901 6.490966 6.154757 26 C 6.146770 6.635918 8.274185 6.575664 4.716039 27 C 5.187958 5.823426 7.003802 5.292693 4.105375 28 C 7.332084 7.776315 9.373385 7.633564 5.959289 29 C 6.545843 7.093221 8.268658 6.555639 5.487094 30 C 7.507947 7.980717 9.375636 7.629161 6.285987 31 C 8.879506 9.308838 10.672515 8.926970 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164077 2.621308 34 H 2.715227 1.085616 2.893407 4.194195 3.008202 35 H 2.151777 4.155422 3.522558 1.086930 2.716076 36 H 2.163931 4.222452 2.682637 1.088726 3.431712 37 H 2.158014 4.687440 3.996385 1.088487 2.727810 38 H 3.216873 2.425017 2.681648 3.752024 3.734435 39 H 3.712554 3.898038 2.124242 3.552334 4.882934 40 H 5.155589 5.039704 3.415712 5.652010 6.463822 41 H 5.584104 5.719307 3.413945 5.321583 6.972912 42 H 4.942929 2.859630 3.754567 6.230485 5.511262 43 H 4.934082 5.325253 7.128366 5.814112 3.485650 44 H 6.436582 4.442722 4.782295 7.211630 7.009793 45 H 6.334676 6.778884 8.536797 6.902040 4.844268 46 H 4.531229 5.256047 6.165904 4.509328 3.695565 47 H 8.270657 8.661508 10.351785 8.615395 6.853900 48 H 7.004953 7.550324 8.521480 6.865166 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742099 0.000000 19 C 1.380241 2.780109 7.969029 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406300 4.185175 6.825050 4.135130 4.807221 22 C 6.627501 7.217570 1.368473 7.980933 8.490258 23 C 2.357963 2.380152 8.592978 1.383375 1.382161 24 C 7.881459 7.711506 1.466544 9.225499 9.080085 25 C 4.523828 4.143245 7.337624 5.119451 4.774764 26 C 9.087275 9.062017 2.503305 10.448238 10.429217 27 C 8.077987 7.488749 2.473293 9.367052 8.854541 28 C 10.277127 10.048689 3.768772 11.628324 11.426182 29 C 9.392899 8.650054 3.749521 10.663369 10.002924 30 C 10.419166 9.869259 4.258906 11.731107 11.237909 31 C 11.761241 11.082812 5.685943 13.057179 12.439408 32 H 2.761579 3.824058 4.306196 3.977801 4.789450 33 H 4.117272 4.454049 3.617663 5.440106 5.704797 34 H 2.947997 4.202089 4.637289 4.235029 5.204271 35 H 4.566879 3.786215 4.039147 5.583887 4.947045 36 H 3.394658 2.931278 5.316833 4.169768 3.784819 37 H 4.568019 4.564956 4.303042 5.521099 5.514579 38 H 3.952271 2.851349 4.887859 4.999285 4.159761 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633345 1.078861 3.402395 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345661 4.694985 7.053562 4.010645 5.209799 43 H 7.539523 8.249240 2.209788 8.884441 9.510189 44 H 5.392082 4.657557 8.076704 5.859164 5.171172 45 H 9.207916 9.452219 2.733507 10.575134 10.796884 46 H 7.318934 6.535613 2.657481 8.560209 7.886835 47 H 11.204507 11.073744 4.641905 12.566109 12.451271 48 H 9.732039 8.733678 4.614226 10.944499 10.048955 21 22 23 24 25 21 C 0.000000 22 C 6.787774 0.000000 23 C 4.762316 8.797953 0.000000 24 C 7.878569 2.532867 9.734274 0.000000 25 C 2.085930 7.652774 5.207254 8.105101 0.000000 26 C 8.906046 3.021465 11.032090 1.398743 9.206070 27 C 8.104370 3.763968 9.682227 1.398494 7.991904 28 C 9.983128 4.400942 12.126403 2.417226 10.079465 29 C 9.272601 4.943521 10.907285 2.417658 8.979592 30 C 10.153701 5.204282 12.074610 2.792577 9.980231 31 C 11.406176 6.607972 13.338700 4.219634 11.089599 32 H 4.768570 4.223063 4.824135 5.677384 5.909249 33 H 3.240418 3.776884 6.089427 4.642008 3.879259 34 H 2.643290 4.396703 5.189318 5.919730 4.126104 35 H 6.313295 4.840971 5.711881 4.818383 6.491326 36 H 5.974607 5.788528 4.304082 6.340357 6.423948 37 H 6.864770 4.694049 5.912775 5.331813 7.509858 38 H 3.744706 5.587416 5.047725 5.585464 3.223571 39 H 4.672195 7.181955 3.363874 7.314768 4.223456 40 H 4.584983 8.497375 2.156068 9.953543 5.815328 41 H 5.640022 9.352902 2.136454 9.738875 5.285550 42 H 1.077141 6.814429 4.892916 8.220870 3.142381 43 H 7.503657 1.076251 9.764924 2.938961 8.436307 44 H 3.126614 8.501061 5.733561 8.715818 1.076988 45 H 9.008615 2.724176 11.278825 2.156086 9.527882 46 H 7.515236 4.023432 8.777875 2.138730 7.299232 47 H 10.822111 5.060443 13.114495 3.397066 10.976550 48 H 9.635642 5.881501 11.055426 3.397676 9.127208 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799903 6.114937 8.060055 7.489070 8.365824 33 H 5.695702 4.976479 6.799519 6.207598 7.024767 34 H 6.917438 6.425246 8.151032 7.736704 8.517249 35 H 6.166105 4.570978 7.090869 5.751035 6.917362 36 H 7.647264 6.265174 8.686721 7.492936 8.623365 37 H 6.512478 5.468169 7.586734 6.707487 7.675708 38 H 6.887040 5.273198 7.747545 6.349478 7.517199 39 H 8.693803 6.914015 9.572508 7.983105 9.260653 40 H 11.119429 10.200986 12.348083 11.524669 12.538537 41 H 11.113135 9.380822 12.035431 10.449424 11.737692 42 H 9.182966 8.602494 10.339656 9.826346 10.637042 43 H 2.913323 4.307049 4.246298 5.305727 5.284607 44 H 9.819655 8.462160 10.591195 9.341074 10.375162 45 H 1.080781 3.393615 2.125946 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398596 2.151207 48 H 3.862513 2.141849 3.398752 1.080384 2.149993 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341721 3.322686 0.000000 34 H 9.886191 2.565255 1.773228 0.000000 35 H 8.152846 3.051509 4.234164 4.681989 0.000000 36 H 9.892023 2.505137 4.715654 4.516774 1.771068 37 H 8.973443 2.479928 4.891426 4.823016 1.768440 38 H 8.687993 4.021712 2.538029 3.479887 3.448039 39 H 10.405967 4.269852 4.487347 4.652023 3.446322 40 H 13.891121 4.515131 6.118417 4.702041 6.468384 41 H 12.874685 5.757673 6.553065 6.206237 5.492556 42 H 11.935931 4.685968 3.633566 2.541751 6.704951 43 H 6.618128 5.157119 4.593350 5.157126 5.899028 44 H 11.396502 6.843619 4.766001 5.174036 7.100782 45 H 4.570971 6.836608 5.865835 6.895569 6.650217 46 H 4.586522 5.539875 4.524852 5.958691 3.686545 47 H 2.666466 8.938911 7.668168 8.969813 8.116812 48 H 2.667199 8.010820 6.718752 8.293270 5.949859 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929477 4.789100 0.000000 39 H 3.046406 4.599157 2.390654 0.000000 40 H 4.994820 6.192377 5.970173 4.938494 0.000000 41 H 4.430766 6.196507 4.715912 2.495081 4.285202 42 H 6.209656 6.989645 4.556371 5.338345 4.225046 43 H 6.830799 5.667518 6.562444 8.233635 9.334844 44 H 7.100688 8.264438 3.741263 4.581388 6.583562 45 H 7.981686 6.759183 7.385356 9.195622 11.159097 46 H 5.409162 4.819023 4.404687 5.906524 9.444266 47 H 9.681145 8.514752 8.760341 10.623428 13.249246 48 H 7.714047 7.088325 6.465696 7.962745 11.861761 41 42 43 44 45 41 H 0.000000 42 H 6.128625 0.000000 43 H 10.391719 7.460982 0.000000 44 H 5.482558 4.154860 9.288152 0.000000 45 H 11.553778 9.165567 2.252283 10.218978 0.000000 46 H 8.366595 8.073570 4.772865 7.742029 4.281010 47 H 13.082169 11.133648 4.696171 11.496042 2.449883 48 H 10.389587 10.275605 6.323407 9.379117 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622122 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951781337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553540818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3644 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3644 236. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000687 -0.000003360 -0.000001978 2 9 0.000000408 -0.000003674 -0.000001061 3 9 0.000000267 -0.000000287 -0.000000887 4 8 -0.000000172 0.000001339 0.000000651 5 7 -0.000000677 -0.000001956 0.000003015 6 7 0.000000246 0.000000197 -0.000001422 7 7 -0.000001001 -0.000000169 0.000004114 8 7 -0.000001336 -0.000002579 0.000005131 9 7 -0.000000297 0.000005416 0.000000852 10 6 0.000000057 -0.000000160 -0.000000158 11 6 0.000000549 -0.000000814 -0.000001933 12 6 -0.000000320 -0.000001959 0.000001294 13 6 0.000000048 -0.000000408 -0.000000160 14 6 0.000000761 0.000001061 -0.000003351 15 6 0.000000421 -0.000001048 -0.000001888 16 6 0.000000253 -0.000001992 -0.000000813 17 6 -0.000000095 0.000001337 -0.000000111 18 6 0.000000412 -0.000000602 -0.000001212 19 6 0.000000381 -0.000002021 -0.000000917 20 6 0.000000069 0.000001403 -0.000000243 21 6 -0.000000867 -0.000003039 0.000003752 22 6 0.000000458 -0.000002490 -0.000001688 23 6 0.000000077 -0.000000331 -0.000000732 24 6 0.000000167 0.000000667 -0.000000759 25 6 -0.000001132 -0.000000629 0.000005281 26 6 0.000000217 0.000000021 -0.000000773 27 6 0.000000053 0.000002621 -0.000000464 28 6 0.000000114 0.000001218 -0.000000342 29 6 -0.000000193 0.000003842 0.000000000 30 6 -0.000000082 0.000003136 0.000000038 31 6 -0.000000403 0.000004441 0.000000556 32 1 0.000000692 -0.000001961 -0.000002610 33 1 -0.000000365 -0.000001694 0.000001748 34 1 -0.000000086 -0.000003358 0.000000735 35 1 0.000000610 0.000002289 -0.000002735 36 1 0.000000824 0.000001351 -0.000003438 37 1 0.000001118 0.000000749 -0.000004672 38 1 -0.000000538 0.000001471 0.000001958 39 1 -0.000000168 0.000002654 0.000000347 40 1 0.000000413 -0.000003343 -0.000001342 41 1 -0.000000072 0.000002696 -0.000000049 42 1 -0.000000575 -0.000004565 0.000003064 43 1 0.000000503 -0.000003495 -0.000001612 44 1 -0.000001584 0.000000345 0.000006381 45 1 0.000000354 -0.000001454 -0.000001229 46 1 0.000000017 0.000003127 -0.000000362 47 1 0.000000068 0.000000694 -0.000000402 48 1 -0.000000279 0.000005312 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001937 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 0.000000039 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= 6.05D-11 DEPred=-1.13D-11 R=-5.36D+00 Trust test=-5.36D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.06025940D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003694 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.23349 -0.00000 0.00000 -0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 -0.00000 0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 0.00000 -0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 -0.00000 0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 0.00000 0.00000 -0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R27 2.05739 -0.00000 0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.278341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741476 -1.575574 2.602852 2 9 0 -3.555525 -0.939211 1.736260 3 9 0 -6.925950 -0.954102 -1.501494 4 8 0 -0.782203 0.310149 -1.217499 5 7 0 -2.177678 1.986197 0.806243 6 7 0 1.561677 -1.046284 0.238712 7 7 0 -1.968585 2.726233 -0.303374 8 7 0 -3.789755 3.459412 0.799828 9 7 0 8.652818 0.785357 -1.743787 10 6 0 -1.501967 -0.187013 -0.117402 11 6 0 -0.865041 -1.549566 0.272176 12 6 0 -1.372007 0.812386 1.051575 13 6 0 -2.968244 -0.396564 -0.486172 14 6 0 -0.773319 -2.476905 -0.936293 15 6 0 0.490033 -1.368810 0.889346 16 6 0 -3.929121 -0.765155 0.447851 17 6 0 -3.408106 -0.224604 -1.795767 18 6 0 2.654000 -0.937594 1.067525 19 6 0 -5.261119 -0.958827 0.142342 20 6 0 -4.735908 -0.409045 -2.155712 21 6 0 -3.272590 2.426756 1.439575 22 6 0 2.394065 -1.187706 2.387600 23 6 0 -5.639503 -0.773214 -1.175270 24 6 0 3.949915 -0.572971 0.485799 25 6 0 -2.960321 3.596861 -0.258791 26 6 0 5.119913 -0.547971 1.251933 27 6 0 4.023276 -0.240679 -0.870662 28 6 0 6.329643 -0.198283 0.684500 29 6 0 5.228544 0.109727 -1.449170 30 6 0 6.390553 0.133352 -0.673028 31 6 0 7.638648 0.493259 -1.263975 32 1 0 -1.521595 -1.989180 1.023957 33 1 0 -0.327902 1.109803 1.131733 34 1 0 -1.694884 0.379523 1.993351 35 1 0 -0.095311 -2.053735 -1.672940 36 1 0 -1.753098 -2.610037 -1.391961 37 1 0 -0.396272 -3.451814 -0.632662 38 1 0 -1.016352 1.248828 -1.307181 39 1 0 -2.679265 0.054726 -2.541709 40 1 0 -5.972492 -1.239964 0.903165 41 1 0 -5.070482 -0.274782 -3.173324 42 1 0 -3.641652 1.975377 2.345270 43 1 0 3.068416 -1.165605 3.226097 44 1 0 -3.080728 4.355183 -1.014009 45 1 0 5.090459 -0.809638 2.300147 46 1 0 3.118790 -0.260827 -1.459957 47 1 0 7.229066 -0.182763 1.282646 48 1 0 5.277281 0.366110 -2.497560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429464 0.000000 3 F 8.719020 4.673653 0.000000 4 O 4.524669 4.239918 6.278902 0.000000 5 N 4.943226 3.364730 6.042937 2.975235 0.000000 6 N 2.557740 5.332904 8.664677 3.074773 4.847763 7 N 5.856290 4.484860 6.289342 2.842638 1.350046 8 N 7.009568 4.503294 5.883103 4.799254 2.183849 9 N 9.330413 12.811265 15.677450 9.461629 11.191261 10 C 3.789580 2.866873 5.650109 1.405505 2.456125 11 C 2.830835 3.123263 6.343114 2.384225 3.809181 12 C 3.546212 2.881776 6.362777 2.397668 1.444690 13 C 4.969321 2.361899 4.123732 2.411029 2.823629 14 C 3.953801 4.153035 6.363430 2.801218 4.992787 15 C 1.744155 4.155521 7.802878 2.979309 4.287151 16 C 5.207234 1.352726 3.580032 3.719242 3.281148 17 C 6.196127 3.606606 3.604718 2.741481 3.629331 18 C 2.534165 6.245430 9.918446 4.311112 5.653489 19 C 6.516566 2.334526 2.339633 4.849759 4.315268 20 C 7.348908 4.101441 2.349760 4.126653 4.588561 21 C 5.786587 3.390842 5.781620 4.212138 1.339416 22 C 1.711089 5.990293 10.101599 5.032791 5.785775 23 C 7.458879 3.584344 1.339436 4.976829 4.850254 24 C 3.972557 7.617703 11.062506 5.106277 6.648265 25 C 6.974696 4.991037 6.162937 4.057807 2.083522 26 C 4.695919 8.697750 12.363216 6.455186 7.737925 27 C 4.961598 8.045011 10.990563 4.849364 6.798737 28 C 6.066681 9.968536 13.455876 7.379326 8.784150 29 C 6.276376 9.402504 12.201073 6.018547 7.966188 30 C 6.750103 10.289778 13.386492 7.195564 8.890212 31 C 8.173335 11.677452 14.638264 8.422969 10.142728 32 H 2.790246 2.397223 6.054447 3.295108 4.035030 33 H 3.243302 3.870589 7.397826 2.522841 2.072603 34 H 3.182727 2.295024 6.430905 3.338766 2.055168 35 H 4.383063 4.983762 6.920709 2.503436 5.177224 36 H 4.821986 3.978211 5.432542 3.082298 5.112507 37 H 3.909386 4.680367 7.044865 3.826661 5.900493 38 H 5.133767 4.527410 6.309834 0.971590 2.521696 39 H 6.389512 4.478477 4.487106 2.327578 3.897557 40 H 6.933897 2.574146 2.602534 5.817144 4.981778 41 H 8.296693 5.180788 2.588292 4.749392 5.414543 42 H 5.646894 2.978781 5.845174 4.862382 2.124133 43 H 2.443595 6.793192 11.058128 6.062233 6.581114 44 H 7.928732 5.984983 6.573575 4.656922 3.121043 45 H 4.426278 8.665321 12.604262 6.936563 7.929329 46 H 4.887391 7.431183 10.068721 3.950005 6.183636 47 H 6.765478 10.820600 14.446829 8.406790 9.665309 48 H 7.096328 9.881677 12.314786 6.193466 8.313616 6 7 8 9 10 6 N 0.000000 7 N 5.195045 0.000000 8 N 7.018117 2.251947 0.000000 9 N 7.587456 10.892934 12.978374 0.000000 10 C 3.201730 2.956235 4.401330 10.330068 0.000000 11 C 2.478583 4.453260 5.824279 10.005280 1.553703 12 C 3.566777 2.419629 3.593833 10.407301 1.543436 13 C 4.633333 3.283991 4.146954 11.748516 1.526391 14 C 2.979852 5.376048 6.881341 10.007321 2.538722 15 C 1.294515 4.923085 6.452622 8.843353 2.525520 16 C 5.501966 4.074044 4.241495 12.865168 2.558287 17 C 5.432587 3.606507 4.522691 12.103248 2.540017 18 C 1.375469 6.055682 7.805595 6.845280 4.386284 19 C 6.824037 4.961765 4.702981 14.149110 3.846347 20 C 6.767489 4.573751 4.959372 13.448207 3.829148 21 C 6.072415 2.197268 1.320271 12.451641 3.520096 22 C 2.308807 6.449262 7.896604 7.754568 4.738722 23 C 7.343766 5.146064 5.023713 14.388287 4.310675 24 C 2.447194 6.821743 8.732767 5.378979 5.498712 25 C 6.500366 1.320424 1.351861 12.040547 4.057646 26 C 3.733092 7.961545 9.779862 4.820117 6.771607 27 C 2.817655 6.710200 8.804809 4.821593 5.576611 28 C 4.863264 8.853772 10.760774 3.501610 7.872566 29 C 4.198954 7.743230 9.879681 3.502704 6.867418 30 C 5.053796 8.759844 10.810673 2.586403 7.918537 31 C 6.446536 9.909987 11.986065 1.159346 9.237329 32 H 3.318468 4.919017 5.906093 10.903080 2.133281 33 H 3.002783 2.713710 4.197053 9.435424 2.149534 34 H 3.964451 3.294982 3.911355 11.009353 2.193959 35 H 2.723046 5.313470 7.082251 9.197566 2.807673 36 H 4.011503 5.450434 6.766840 10.951511 2.749293 37 H 3.221713 6.383484 7.831526 10.053570 3.485251 38 H 3.782004 2.024130 4.125280 9.690113 1.926924 39 H 5.189273 3.556987 4.898055 11.383612 2.705870 40 H 7.565891 5.763482 5.182581 15.000266 4.704876 41 H 7.498182 5.183094 5.600928 13.838224 4.699006 42 H 6.375159 3.221530 2.147717 13.011170 3.913941 43 H 3.347980 7.278390 8.620446 7.726031 5.746741 44 H 7.231671 2.096506 2.143625 12.286266 4.891619 45 H 4.093631 8.313291 9.966642 5.620304 7.049275 46 H 2.434546 6.011788 8.165464 5.639197 4.812410 47 H 5.827072 9.776222 11.615205 3.481899 8.842573 48 H 4.825739 7.930145 10.131753 3.483992 7.206199 11 12 13 14 15 11 C 0.000000 12 C 2.538364 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889663 3.057469 0.000000 15 C 1.499933 2.872478 3.846686 2.481308 0.000000 16 C 3.167766 3.064629 1.389799 3.847729 4.481991 17 C 3.535404 3.650808 1.392152 3.571226 4.869756 18 C 3.659336 4.389922 5.858013 4.258084 2.213695 19 C 4.437491 4.369107 2.443040 4.858844 5.813936 20 C 4.709462 4.805664 2.431492 4.633048 6.124050 21 C 4.792729 2.523679 3.431073 5.994747 5.372747 22 C 3.902273 4.468627 6.135049 4.768922 2.429588 23 C 5.049089 5.067987 2.784303 5.161338 6.495274 24 C 4.917639 5.528306 6.988331 5.287367 3.573093 25 C 5.581919 3.463106 3.999901 6.490964 6.154758 26 C 6.146771 6.635943 8.274189 6.575660 4.716039 27 C 5.187958 5.823489 7.003819 5.292668 4.105376 28 C 7.332085 7.776349 9.373393 7.633555 5.959290 29 C 6.545843 7.093287 8.268677 6.555613 5.487095 30 C 7.507948 7.980769 9.375650 7.629143 6.285988 31 C 8.879506 9.308894 10.672531 8.926950 7.694594 32 H 1.090641 2.805692 2.628632 2.154152 2.109414 33 H 2.845979 1.088594 3.443568 4.164084 2.621315 34 H 2.715228 1.085615 2.893404 4.194195 3.008216 35 H 2.151778 4.155428 3.522553 1.086930 2.716074 36 H 2.163931 4.222449 2.682628 1.088726 3.431712 37 H 2.158014 4.687442 3.996379 1.088487 2.727811 38 H 3.216872 2.425016 2.681651 3.752027 3.734428 39 H 3.712561 3.898034 2.124242 3.552344 4.882934 40 H 5.155584 5.039705 3.415712 5.651993 6.463824 41 H 5.584108 5.719302 3.413945 5.321584 6.972913 42 H 4.942925 2.859630 3.754550 6.230473 5.511273 43 H 4.934082 5.325256 7.128368 5.814114 3.485650 44 H 6.436582 4.442722 4.782297 7.211629 7.009792 45 H 6.334678 6.778890 8.536796 6.902044 4.844269 46 H 4.531229 5.256123 6.165927 4.509294 3.695566 47 H 8.270658 8.661534 10.351790 8.615390 6.853901 48 H 7.004954 7.550401 8.521504 6.865133 6.115458 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614469 6.742100 0.000000 19 C 1.380241 2.780109 7.969035 0.000000 20 C 2.748865 1.388033 8.079564 2.420570 0.000000 21 C 3.406295 4.185153 6.825082 4.135122 4.807198 22 C 6.627507 7.217569 1.368473 7.980941 8.490259 23 C 2.357964 2.380152 8.592982 1.383375 1.382161 24 C 7.881470 7.711509 1.466544 9.225508 9.080086 25 C 4.523837 4.143235 7.337642 5.119460 4.774756 26 C 9.087283 9.062016 2.503305 10.448245 10.429216 27 C 8.078005 7.488759 2.473293 9.367065 8.854547 28 C 10.277139 10.048690 3.768772 11.628333 11.426182 29 C 9.392919 8.650065 3.749522 10.663383 10.002930 30 C 10.419182 9.869265 4.258906 11.731119 11.237913 31 C 11.761259 11.082820 5.685943 13.057192 12.439412 32 H 2.761578 3.824067 4.306196 3.977802 4.789459 33 H 4.117273 4.454049 3.617692 5.440106 5.704796 34 H 2.947994 4.202083 4.637321 4.235026 5.204265 35 H 4.566868 3.786214 4.039137 5.583874 4.947041 36 H 3.394638 2.931279 5.316827 4.169747 3.784816 37 H 4.568004 4.564957 4.303034 5.521082 5.514577 38 H 3.952276 2.851351 4.887858 4.999291 4.159765 39 H 3.342426 1.079659 6.515749 3.859714 2.143328 40 H 2.146653 3.858920 8.633354 1.078861 3.402395 41 H 3.828325 2.159554 8.836953 3.390855 1.079584 42 H 3.345647 4.694959 7.053599 4.010625 5.209769 43 H 7.539531 8.249238 2.209788 8.884450 9.510190 44 H 5.392093 4.657549 8.076718 5.859176 5.171167 45 H 9.207920 9.452215 2.733507 10.575138 10.796880 46 H 7.318956 6.535629 2.657482 8.560224 7.886844 47 H 11.204517 11.073744 4.641905 12.566117 12.451269 48 H 9.732062 8.733693 4.614226 10.944515 10.048963 21 22 23 24 25 21 C 0.000000 22 C 6.787788 0.000000 23 C 4.762300 8.797957 0.000000 24 C 7.878619 2.532867 9.734279 0.000000 25 C 2.085930 7.652771 5.207255 8.105138 0.000000 26 C 8.906083 3.021464 11.032093 1.398743 9.206090 27 C 8.104448 3.763969 9.682235 1.398495 7.991978 28 C 9.983179 4.400941 12.126407 2.417226 10.079501 29 C 9.272688 4.943521 10.907293 2.417659 8.979677 30 C 10.153775 5.204282 12.074616 2.792577 9.980297 31 C 11.406258 6.607972 13.338707 4.219633 11.089674 32 H 4.768565 4.223065 4.824141 5.677384 5.909249 33 H 3.240420 3.776884 6.089427 4.642055 3.879258 34 H 2.643291 4.396720 5.189313 5.919773 4.126104 35 H 6.313292 4.840969 5.711871 4.818368 6.491327 36 H 5.974591 5.788529 4.304069 6.340346 6.423943 37 H 6.864762 4.694055 5.912765 5.331795 7.509856 38 H 3.744703 5.587400 5.047730 5.585475 3.223569 39 H 4.672171 7.181950 3.363874 7.314768 4.223437 40 H 4.584980 8.497385 2.156068 9.953554 5.815341 41 H 5.639996 9.352901 2.136455 9.738873 5.285536 42 H 1.077141 6.814452 4.892889 8.220924 3.142381 43 H 7.503671 1.076251 9.764930 2.938961 8.436302 44 H 3.126614 8.501053 5.733567 8.715851 1.076988 45 H 9.008630 2.724174 11.278826 2.156087 9.527877 46 H 7.515326 4.023434 8.777885 2.138731 7.299325 47 H 10.822154 5.060442 13.114498 3.397066 10.976575 48 H 9.635746 5.881502 11.055436 3.397677 9.127317 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709175 3.710023 2.447096 2.447447 1.427057 32 H 6.799903 6.114935 8.060055 7.489068 8.365823 33 H 5.695731 4.976559 6.799560 6.207681 7.024832 34 H 6.917471 6.425308 8.151073 7.736769 8.517305 35 H 6.166098 4.570949 7.090858 5.751006 6.917341 36 H 7.647259 6.265151 8.686712 7.492911 8.623347 37 H 6.512473 5.468129 7.586720 6.707445 7.675679 38 H 6.887038 5.273237 7.747552 6.349522 7.517225 39 H 8.693799 6.914023 9.572506 7.983114 9.260657 40 H 11.119439 10.201000 12.348095 11.524684 12.538551 41 H 11.113130 9.380823 12.035427 10.449424 11.737690 42 H 9.183011 8.602572 10.339714 9.826433 10.637120 43 H 2.913320 4.307051 4.246296 5.305728 5.284606 44 H 9.819670 8.462231 10.591226 9.341159 10.375224 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388078 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762540 0.000000 33 H 8.341790 3.322681 0.000000 34 H 9.886250 2.565250 1.773227 0.000000 35 H 8.152824 3.051509 4.234177 4.681994 0.000000 36 H 9.892003 2.505138 4.715657 4.516768 1.771068 37 H 8.973411 2.479927 4.891432 4.823015 1.768440 38 H 8.688024 4.021712 2.538029 3.479886 3.448045 39 H 10.405971 4.269862 4.487346 4.652017 3.446329 40 H 13.891137 4.515130 6.118418 4.702038 6.468369 41 H 12.874683 5.757683 6.553064 6.206230 5.492554 42 H 11.936016 4.685960 3.633570 2.541751 6.704945 43 H 6.618127 5.157122 4.593345 5.157142 5.899026 44 H 11.396576 6.843620 4.765999 5.174036 7.100783 45 H 4.570971 6.836610 5.865840 6.895586 6.650218 46 H 4.586521 5.539874 4.524949 5.958762 3.686505 47 H 2.666466 8.938912 7.668199 8.969847 8.116805 48 H 2.667199 8.010817 6.718848 8.293344 5.949823 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929481 4.789103 0.000000 39 H 3.046419 4.599167 2.390652 0.000000 40 H 4.994796 6.192356 5.970179 4.938494 0.000000 41 H 4.430767 6.196509 4.715914 2.495081 4.285203 42 H 6.209634 6.989633 4.556366 5.338319 4.225032 43 H 6.830801 5.667525 6.562425 8.233629 9.334857 44 H 7.100685 8.264437 3.741262 4.581371 6.583580 45 H 7.981690 6.759192 7.385339 9.195613 11.159105 46 H 5.409131 4.818970 4.404746 5.906539 9.444281 47 H 9.681140 8.514745 8.760341 10.623423 13.249257 48 H 7.714015 7.088272 6.465756 7.962759 11.861779 41 42 43 44 45 41 H 0.000000 42 H 6.128592 0.000000 43 H 10.391718 7.461008 0.000000 44 H 5.482548 4.154861 9.288141 0.000000 45 H 11.553772 9.165593 2.252278 10.218967 0.000000 46 H 8.366599 8.073657 4.772868 7.742121 4.281011 47 H 13.082164 11.133699 4.696168 11.496061 2.449882 48 H 10.389590 10.275705 6.323408 9.379229 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475632 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896752 0.0622119 0.0604052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2940862380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2542621831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1456 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2783 2559. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000446 -0.000003497 -0.000002196 2 9 0.000000330 -0.000003685 -0.000000852 3 9 0.000000214 -0.000000294 -0.000000905 4 8 -0.000000241 0.000001553 0.000000585 5 7 -0.000000427 -0.000001836 0.000002863 6 7 0.000000388 0.000000184 -0.000001159 7 7 -0.000001167 -0.000000138 0.000003843 8 7 -0.000000940 -0.000002162 0.000005105 9 7 -0.000000508 0.000005471 0.000000927 10 6 0.000000001 -0.000000570 0.000000016 11 6 0.000000583 -0.000000579 -0.000001976 12 6 -0.000000138 -0.000002083 0.000001388 13 6 0.000000247 -0.000000223 -0.000000522 14 6 0.000000807 0.000001046 -0.000003236 15 6 0.000000594 -0.000001061 -0.000001847 16 6 0.000000253 -0.000001979 -0.000000679 17 6 -0.000000102 0.000001331 -0.000000057 18 6 0.000000347 -0.000000534 -0.000001518 19 6 0.000000026 -0.000002039 -0.000001107 20 6 -0.000000013 0.000001345 -0.000000129 21 6 -0.000001097 -0.000003162 0.000003697 22 6 0.000000571 -0.000002499 -0.000001664 23 6 0.000000380 -0.000000239 -0.000000773 24 6 0.000000155 0.000000670 -0.000000831 25 6 -0.000001341 -0.000000940 0.000005406 26 6 0.000000046 -0.000000013 -0.000000995 27 6 -0.000000109 0.000002552 -0.000000096 28 6 -0.000000054 0.000001161 -0.000000230 29 6 -0.000000278 0.000003840 0.000000043 30 6 -0.000000208 0.000003153 0.000000142 31 6 0.000000259 0.000004464 0.000000289 32 1 0.000000695 -0.000001980 -0.000002556 33 1 -0.000000367 -0.000001698 0.000001675 34 1 -0.000000110 -0.000003425 0.000000821 35 1 0.000000590 0.000002329 -0.000002730 36 1 0.000000779 0.000001332 -0.000003455 37 1 0.000001141 0.000000746 -0.000004694 38 1 -0.000000507 0.000001495 0.000001926 39 1 -0.000000150 0.000002600 0.000000348 40 1 0.000000457 -0.000003326 -0.000001313 41 1 -0.000000065 0.000002678 0.000000039 42 1 -0.000000690 -0.000004599 0.000003185 43 1 0.000000518 -0.000003442 -0.000001593 44 1 -0.000001588 0.000000329 0.000006425 45 1 0.000000354 -0.000001488 -0.000001206 46 1 -0.000000003 0.000003133 -0.000000355 47 1 0.000000153 0.000000704 -0.000000436 48 1 -0.000000231 0.000005371 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006425 RMS 0.000001940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000082 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= -9.55D-12 DEPred=-1.28D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.09030699D-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= 1.88954768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007324 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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 0.00000 0.00000 0.00000 0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 0.00000 0.00000 0.00000 0.00000 2.55122 R8 2.73007 0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 -0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 -0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 -0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 -0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 -0.00000 0.00000 -0.00000 -0.00000 2.83446 R21 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 0.00000 0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 R40 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 -0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 -0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 -0.00000 -0.00000 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0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00001 0.00001 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D111 3.13275 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.662303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741468 -1.575664 2.602841 2 9 0 -3.555514 -0.939148 1.736282 3 9 0 -6.925974 -0.954059 -1.501437 4 8 0 -0.782203 0.310086 -1.217539 5 7 0 -2.177618 1.986193 0.806193 6 7 0 1.561663 -1.046305 0.238715 7 7 0 -1.968539 2.726199 -0.303447 8 7 0 -3.789657 3.459450 0.799792 9 7 0 8.652769 0.785512 -1.743743 10 6 0 -1.501960 -0.187046 -0.117422 11 6 0 -0.865054 -1.549601 0.272172 12 6 0 -1.371964 0.812372 1.051535 13 6 0 -2.968245 -0.396576 -0.486171 14 6 0 -0.773344 -2.476957 -0.936284 15 6 0 0.490022 -1.368856 0.889342 16 6 0 -3.929120 -0.765120 0.447873 17 6 0 -3.408116 -0.224646 -1.795766 18 6 0 2.653985 -0.937629 1.067530 19 6 0 -5.261127 -0.958771 0.142383 20 6 0 -4.735926 -0.409069 -2.155692 21 6 0 -3.272501 2.426794 1.439547 22 6 0 2.394054 -1.187778 2.387598 23 6 0 -5.639519 -0.773189 -1.175230 24 6 0 3.949894 -0.572973 0.485811 25 6 0 -2.960251 3.596852 -0.258855 26 6 0 5.119903 -0.548036 1.251930 27 6 0 4.023236 -0.240581 -0.870626 28 6 0 6.329626 -0.198309 0.684506 29 6 0 5.228497 0.109864 -1.449125 30 6 0 6.390518 0.133428 -0.672998 31 6 0 7.638606 0.493376 -1.263937 32 1 0 -1.521614 -1.989197 1.023958 33 1 0 -0.327852 1.109770 1.131667 34 1 0 -1.694833 0.379533 1.993324 35 1 0 -0.095334 -2.053802 -1.672939 36 1 0 -1.753126 -2.610086 -1.391949 37 1 0 -0.396305 -3.451866 -0.632643 38 1 0 -1.016342 1.248766 -1.307236 39 1 0 -2.679277 0.054646 -2.541725 40 1 0 -5.972497 -1.239870 0.903223 41 1 0 -5.070508 -0.274829 -3.173304 42 1 0 -3.641550 1.975444 2.345262 43 1 0 3.068405 -1.165688 3.226096 44 1 0 -3.080661 4.355160 -1.014086 45 1 0 5.090463 -0.809785 2.300123 46 1 0 3.118741 -0.260684 -1.459909 47 1 0 7.229059 -0.182838 1.282639 48 1 0 5.277220 0.366325 -2.497497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719011 4.673654 0.000000 4 O 4.524702 4.239918 6.278899 0.000000 5 N 4.943261 3.364712 6.042939 2.975233 0.000000 6 N 2.557740 5.332888 8.664676 3.074765 4.847711 7 N 5.856336 4.484836 6.289327 2.842633 1.350046 8 N 7.009597 4.503277 5.883128 4.799260 2.183849 9 N 9.330414 12.811214 15.677437 9.461586 11.191116 10 C 3.789599 2.866873 5.650108 1.405506 2.456125 11 C 2.830832 3.123276 6.343115 2.384227 3.809179 12 C 3.546246 2.881769 6.362780 2.397666 1.444690 13 C 4.969327 2.361899 4.123732 2.411027 2.823630 14 C 3.953782 4.153064 6.363448 2.801212 4.992787 15 C 1.744154 4.155517 7.802876 2.979321 4.287141 16 C 5.207232 1.352726 3.580033 3.719241 3.281139 17 C 6.196131 3.606606 3.604718 2.741479 3.629343 18 C 2.534165 6.245408 9.918441 4.311116 5.653444 19 C 6.516560 2.334526 2.339633 4.849757 4.315261 20 C 7.348906 4.101441 2.349760 4.126650 4.588571 21 C 5.786611 3.390828 5.781644 4.212142 1.339416 22 C 1.711089 5.990275 10.101591 5.032814 5.785769 23 C 7.458873 3.584344 1.339436 4.976826 4.850256 24 C 3.972556 7.617671 11.062499 5.106264 6.648186 25 C 6.974737 4.991013 6.162934 4.057808 2.083522 26 C 4.695921 8.697725 12.363212 6.455192 7.737882 27 C 4.961595 8.044963 10.990549 4.849312 6.798591 28 C 6.066682 9.968505 13.455870 7.379320 8.784080 29 C 6.276374 9.402452 12.201058 6.018491 7.966029 30 C 6.750103 10.289734 13.386482 7.195531 8.890091 31 C 8.173336 11.677404 14.638253 8.422931 10.142593 32 H 2.790236 2.397240 6.054439 3.295109 4.035033 33 H 3.243355 3.870586 7.397826 2.522835 2.072604 34 H 3.182745 2.295022 6.430914 3.338766 2.055169 35 H 4.383053 4.983783 6.920728 2.503426 5.177216 36 H 4.821968 3.978249 5.432566 3.082291 5.112515 37 H 3.909351 4.680402 7.044886 3.826657 5.900493 38 H 5.133810 4.527402 6.309826 0.971590 2.521695 39 H 6.389520 4.478478 4.487105 2.327576 3.897575 40 H 6.933887 2.574146 2.602535 5.817143 4.981767 41 H 8.296691 5.180788 2.588290 4.749390 5.414558 42 H 5.646907 2.978776 5.845213 4.862390 2.124134 43 H 2.443597 6.793171 11.058117 6.062259 6.581113 44 H 7.928777 5.984957 6.573564 4.656923 3.121043 45 H 4.426281 8.665309 12.604262 6.936589 7.929333 46 H 4.887385 7.431126 10.068703 3.949922 6.183453 47 H 6.765481 10.820574 14.446826 8.406793 9.665261 48 H 7.096324 9.881617 12.314767 6.193388 8.313420 6 7 8 9 10 6 N 0.000000 7 N 5.195003 0.000000 8 N 7.018067 2.251947 0.000000 9 N 7.587455 10.892791 12.978192 0.000000 10 C 3.201710 2.956230 4.401337 10.330020 0.000000 11 C 2.478584 4.453256 5.824284 10.005279 1.553702 12 C 3.566724 2.419631 3.593834 10.407187 1.543436 13 C 4.633322 3.283980 4.146969 11.748480 1.526391 14 C 2.979873 5.376040 6.881354 10.007362 2.538722 15 C 1.294515 4.923083 6.452613 8.843351 2.525519 16 C 5.501955 4.074024 4.241495 12.865130 2.558287 17 C 5.432581 3.606507 4.522727 12.103226 2.540016 18 C 1.375468 6.055654 7.805544 6.845281 4.386271 19 C 6.824031 4.961744 4.702986 14.149080 3.846348 20 C 6.767487 4.573746 4.959410 13.448192 3.829147 21 C 6.072360 2.197268 1.320271 12.451474 3.520103 22 C 2.308807 6.449276 7.896591 7.754570 4.738726 23 C 7.343763 5.146049 5.023737 14.388267 4.310674 24 C 2.447192 6.821680 8.732678 5.378979 5.498686 25 C 6.500323 1.320424 1.351860 12.040380 4.057647 26 C 3.733088 7.961521 9.779808 4.820119 6.771596 27 C 2.817654 6.710056 8.804649 4.821594 5.576556 28 C 4.863261 8.853719 10.760687 3.501612 7.872545 29 C 4.198953 7.743069 9.879497 3.502704 6.867361 30 C 5.053794 8.759730 10.810528 2.586404 7.918497 31 C 6.446535 9.909857 11.985899 1.159346 9.237284 32 H 3.318471 4.919015 5.906101 10.903084 2.133280 33 H 3.002713 2.713715 4.197051 9.435288 2.149532 34 H 3.964396 3.294983 3.911355 11.009239 2.193960 35 H 2.723070 5.313456 7.082257 9.197609 2.807669 36 H 4.011521 5.450429 6.766864 10.951551 2.749295 37 H 3.221742 6.383477 7.831539 10.053638 3.485251 38 H 3.781987 2.024124 4.125284 9.690038 1.926925 39 H 5.189268 3.556998 4.898098 11.383593 2.705870 40 H 7.565884 5.763457 5.182576 15.000233 4.704875 41 H 7.498182 5.183094 5.600974 13.838218 4.699005 42 H 6.375103 3.221530 2.147717 13.011002 3.913952 43 H 3.347980 7.278411 8.620433 7.726033 5.746747 44 H 7.231633 2.096506 2.143624 12.286097 4.891619 45 H 4.093627 8.313319 9.966639 5.620307 7.049282 46 H 2.434546 6.011596 8.165268 5.639198 4.812335 47 H 5.827069 9.776194 11.615141 3.481902 8.842561 48 H 4.825738 7.929936 10.131525 3.483991 7.206127 11 12 13 14 15 11 C 0.000000 12 C 2.538362 0.000000 13 C 2.515545 2.524719 0.000000 14 C 1.526029 3.889660 3.057479 0.000000 15 C 1.499933 2.872465 3.846684 2.481309 0.000000 16 C 3.167773 3.064627 1.389800 3.847753 4.481988 17 C 3.535398 3.650815 1.392152 3.571224 4.869754 18 C 3.659336 4.389877 5.858003 4.258096 2.213694 19 C 4.437497 4.369107 2.443041 4.858869 5.813934 20 C 4.709457 4.805670 2.431492 4.633052 6.124047 21 C 4.792733 2.523679 3.431090 5.994759 5.372734 22 C 3.902272 4.468619 6.135047 4.768919 2.429588 23 C 5.049090 5.067989 2.784303 5.161354 6.495272 24 C 4.917638 5.528236 6.988313 5.287390 3.573091 25 C 5.581920 3.463107 3.999901 6.490965 6.154755 26 C 6.146769 6.635902 8.274181 6.575665 4.716038 27 C 5.187957 5.823366 7.003781 5.292718 4.105374 28 C 7.332083 7.776289 9.373378 7.633570 5.959288 29 C 6.545842 7.093159 8.268636 6.555665 5.487093 30 C 7.507946 7.980671 9.375621 7.629178 6.285986 31 C 8.879505 9.308788 10.672498 8.926989 7.694593 32 H 1.090641 2.805698 2.628626 2.154152 2.109413 33 H 2.845975 1.088594 3.443567 4.164072 2.621303 34 H 2.715227 1.085616 2.893410 4.194196 3.008194 35 H 2.151777 4.155417 3.522560 1.086930 2.716078 36 H 2.163931 4.222453 2.682643 1.088727 3.431713 37 H 2.158015 4.687439 3.996389 1.088487 2.727810 38 H 3.216874 2.425017 2.681646 3.752022 3.734439 39 H 3.712550 3.898042 2.124242 3.552327 4.882933 40 H 5.155593 5.039703 3.415712 5.652023 6.463821 41 H 5.584102 5.719309 3.413944 5.321582 6.972911 42 H 4.942932 2.859631 3.754575 6.230492 5.511255 43 H 4.934081 5.325252 7.128366 5.814110 3.485650 44 H 6.436582 4.442723 4.782293 7.211629 7.009792 45 H 6.334674 6.778888 8.536800 6.902031 4.844267 46 H 4.531228 5.255970 6.165876 4.509365 3.695563 47 H 8.270656 8.661491 10.351781 8.615396 6.853899 48 H 7.004953 7.550247 8.521452 6.865200 6.115456 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614455 6.742098 0.000000 19 C 1.380241 2.780110 7.969024 0.000000 20 C 2.748864 1.388033 8.079562 2.420570 0.000000 21 C 3.406300 4.185185 6.825026 4.135131 4.807231 22 C 6.627497 7.217572 1.368473 7.980929 8.490258 23 C 2.357963 2.380152 8.592975 1.383375 1.382161 24 C 7.881448 7.711501 1.466544 9.225491 9.080081 25 C 4.523822 4.143251 7.337607 5.119445 4.774769 26 C 9.087269 9.062017 2.503305 10.448233 10.429217 27 C 8.077967 7.488734 2.473292 9.367037 8.854530 28 C 10.277118 10.048685 3.768772 11.628317 11.426180 29 C 9.392878 8.650037 3.749521 10.663352 10.002912 30 C 10.419150 9.869249 4.258906 11.731094 11.237902 31 C 11.761224 11.082800 5.685944 13.057165 12.439400 32 H 2.761581 3.824053 4.306196 3.977802 4.789445 33 H 4.117271 4.454050 3.617638 5.440105 5.704798 34 H 2.947998 4.202092 4.637265 4.235031 5.204275 35 H 4.566887 3.786215 4.039154 5.583897 4.947048 36 H 3.394672 2.931277 5.316839 4.169783 3.784822 37 H 4.568031 4.564954 4.303050 5.521112 5.514580 38 H 3.952268 2.851349 4.887856 4.999282 4.159760 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858921 8.633339 1.078861 3.402396 41 H 3.828325 2.159554 8.836955 3.390855 1.079583 42 H 3.345665 4.694998 7.053535 4.010651 5.209813 43 H 7.539519 8.249242 2.209788 8.884436 9.510189 44 H 5.392075 4.657561 8.076690 5.859156 5.171174 45 H 9.207916 9.452225 2.733506 10.575133 10.796888 46 H 7.318909 6.535592 2.657480 8.560189 7.886819 47 H 11.204501 11.073745 4.641905 12.566105 12.451271 48 H 9.732013 8.733656 4.614225 10.944478 10.048938 21 22 23 24 25 21 C 0.000000 22 C 6.787767 0.000000 23 C 4.762323 8.797950 0.000000 24 C 7.878528 2.532867 9.734269 0.000000 25 C 2.085930 7.652776 5.207252 8.105065 0.000000 26 C 8.906024 3.021467 11.032088 1.398742 9.206056 27 C 8.104294 3.763966 9.682215 1.398494 7.991825 28 C 9.983091 4.400943 12.126399 2.417226 10.079435 29 C 9.272517 4.943520 10.907271 2.417658 8.979501 30 C 10.153636 5.204282 12.074601 2.792577 9.980166 31 C 11.406103 6.607973 13.338690 4.219634 11.089523 32 H 4.768574 4.223061 4.824132 5.677384 5.909250 33 H 3.240417 3.776885 6.089427 4.641967 3.879260 34 H 2.643290 4.396694 5.189321 5.919696 4.126104 35 H 6.313295 4.840973 5.711888 4.818395 6.491323 36 H 5.974615 5.788526 4.304092 6.340367 6.423950 37 H 6.864774 4.694045 5.912783 5.331830 7.509858 38 H 3.744705 5.587427 5.047722 5.585450 3.223569 39 H 4.672207 7.181959 3.363874 7.314765 4.223466 40 H 4.584980 8.497368 2.156069 9.953534 5.815319 41 H 5.640035 9.352903 2.136454 9.738874 5.285557 42 H 1.077141 6.814417 4.892926 8.220828 3.142381 43 H 7.503651 1.076251 9.764920 2.938961 8.436312 44 H 3.126614 8.501066 5.733558 8.715784 1.076988 45 H 9.008618 2.724179 11.278827 2.156086 9.527897 46 H 7.515141 4.023429 8.777859 2.138730 7.299127 47 H 10.822087 5.060445 13.114493 3.397066 10.976534 48 H 9.635537 5.881499 11.055409 3.397676 9.127089 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404780 1.398776 1.397578 0.000000 31 C 3.709177 3.710025 2.447098 2.447448 1.427058 32 H 6.799901 6.114938 8.060055 7.489072 8.365825 33 H 5.695684 4.976403 6.799488 6.207520 7.024710 34 H 6.917418 6.425190 8.151003 7.736645 8.517203 35 H 6.166108 4.571006 7.090876 5.751063 6.917380 36 H 7.647265 6.265197 8.686727 7.492960 8.623381 37 H 6.512480 5.468211 7.586743 6.707530 7.675737 38 H 6.887040 5.273152 7.747536 6.349428 7.517168 39 H 8.693805 6.914001 9.572507 7.983089 9.260644 40 H 11.119423 10.200971 12.348074 11.524651 12.538523 41 H 11.113137 9.380814 12.035432 10.449415 11.737688 42 H 9.182940 8.602421 10.339616 9.826266 10.636978 43 H 2.913326 4.307047 4.246300 5.305725 5.284607 44 H 9.819644 8.462079 10.591167 9.340980 10.375096 45 H 1.080782 3.393614 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861631 2.142077 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762544 0.000000 33 H 8.341661 3.322690 0.000000 34 H 9.886141 2.565259 1.773228 0.000000 35 H 8.152866 3.051508 4.234155 4.681987 0.000000 36 H 9.892042 2.505136 4.715652 4.516779 1.771068 37 H 8.973475 2.479929 4.891421 4.823017 1.768441 38 H 8.687957 4.021713 2.538028 3.479887 3.448036 39 H 10.405957 4.269844 4.487348 4.652026 3.446317 40 H 13.891107 4.515133 6.118416 4.702042 6.468395 41 H 12.874680 5.757666 6.553066 6.206240 5.492558 42 H 11.935860 4.685974 3.633566 2.541751 6.704954 43 H 6.618128 5.157117 4.593354 5.157118 5.899029 44 H 11.396424 6.843619 4.766002 5.174036 7.100779 45 H 4.570973 6.836605 5.865843 6.895567 6.650210 46 H 4.586523 5.539878 4.524755 5.958623 3.686588 47 H 2.666467 8.938910 7.668150 8.969792 8.116815 48 H 2.667200 8.010822 6.718658 8.293200 5.949895 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789098 0.000000 39 H 3.046397 4.599149 2.390657 0.000000 40 H 4.994837 6.192393 5.970169 4.938495 0.000000 41 H 4.430765 6.196506 4.715911 2.495081 4.285202 42 H 6.209668 6.989652 4.556371 5.338359 4.225049 43 H 6.830797 5.667512 6.562457 8.233639 9.334836 44 H 7.100689 8.264437 3.741261 4.581399 6.583552 45 H 7.981678 6.759167 7.385373 9.195629 11.159094 46 H 5.409195 4.819083 4.404617 5.906502 9.444247 47 H 9.681146 8.514753 8.760340 10.623430 13.249240 48 H 7.714080 7.088381 6.465628 7.962722 11.861741 41 42 43 44 45 41 H 0.000000 42 H 6.128640 0.000000 43 H 10.391721 7.460970 0.000000 44 H 5.482565 4.154860 9.288160 0.000000 45 H 11.553784 9.165565 2.252290 10.218998 0.000000 46 H 8.366583 8.073483 4.772861 7.741922 4.281010 47 H 13.082172 11.133619 4.696174 11.496030 2.449883 48 H 10.389575 10.275507 6.323404 9.378992 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475634 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896736 0.0622126 0.0604054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2962864070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2564623513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.chk" B after Tr= -0.000000 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3642 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2303 1752. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 5 cycles NFock= 5 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 0.000000808 -0.000003272 -0.000001818 2 9 0.000000449 -0.000003660 -0.000001209 3 9 0.000000356 -0.000000273 -0.000000845 4 8 -0.000000130 0.000001140 0.000000739 5 7 -0.000000743 -0.000002000 0.000003045 6 7 0.000000152 0.000000251 -0.000001572 7 7 -0.000000937 -0.000000317 0.000004233 8 7 -0.000001530 -0.000002832 0.000005143 9 7 -0.000000128 0.000005396 0.000000800 10 6 0.000000194 0.000000104 -0.000000343 11 6 0.000000494 -0.000000889 -0.000001904 12 6 -0.000000435 -0.000001819 0.000001245 13 6 -0.000000100 -0.000000514 0.000000131 14 6 0.000000742 0.000001026 -0.000003442 15 6 0.000000334 -0.000001086 -0.000001959 16 6 0.000000156 -0.000002045 -0.000000890 17 6 -0.000000099 0.000001327 -0.000000160 18 6 0.000000362 -0.000000658 -0.000001074 19 6 0.000000710 -0.000001977 -0.000000777 20 6 0.000000099 0.000001431 -0.000000294 21 6 -0.000000794 -0.000002890 0.000003853 22 6 0.000000440 -0.000002515 -0.000001667 23 6 -0.000000195 -0.000000392 -0.000000762 24 6 0.000000208 0.000000685 -0.000000723 25 6 -0.000001046 -0.000000411 0.000005296 26 6 0.000000351 0.000000037 -0.000000661 27 6 0.000000207 0.000002680 -0.000000716 28 6 0.000000272 0.000001287 -0.000000529 29 6 -0.000000062 0.000003856 0.000000029 30 6 0.000000009 0.000003117 -0.000000009 31 6 -0.000001038 0.000004378 0.000000808 32 1 0.000000668 -0.000001935 -0.000002644 33 1 -0.000000385 -0.000001687 0.000001815 34 1 -0.000000069 -0.000003346 0.000000666 35 1 0.000000633 0.000002270 -0.000002740 36 1 0.000000862 0.000001370 -0.000003418 37 1 0.000001106 0.000000751 -0.000004659 38 1 -0.000000579 0.000001463 0.000001972 39 1 -0.000000166 0.000002678 0.000000347 40 1 0.000000380 -0.000003342 -0.000001374 41 1 -0.000000071 0.000002703 -0.000000116 42 1 -0.000000479 -0.000004553 0.000002974 43 1 0.000000492 -0.000003529 -0.000001618 44 1 -0.000001568 0.000000349 0.000006339 45 1 0.000000357 -0.000001449 -0.000001234 46 1 0.000000027 0.000003131 -0.000000360 47 1 -0.000000007 0.000000679 -0.000000407 48 1 -0.000000305 0.000005282 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000001943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000102 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= -3.09D-11 DEPred=-4.66D-11 R= 6.63D-01 Trust test= 6.63D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.38408972D-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: 0.52518 0.47482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003440 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 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.23349 -0.00000 -0.00000 0.00000 -0.00000 3.23349 R3 2.55628 -0.00000 -0.00000 0.00000 -0.00000 2.55628 R4 2.53117 -0.00000 -0.00000 -0.00000 -0.00000 2.53117 R5 2.65602 -0.00000 -0.00000 -0.00000 -0.00000 2.65602 R6 1.83604 -0.00000 -0.00000 0.00000 -0.00000 1.83604 R7 2.55122 -0.00000 -0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 -0.00000 -0.00000 -0.00000 2.73007 R9 2.53113 -0.00000 0.00000 0.00000 0.00000 2.53113 R10 2.44628 0.00000 -0.00000 -0.00000 -0.00000 2.44628 R11 2.59926 0.00000 0.00000 0.00000 0.00000 2.59926 R12 2.49524 0.00000 0.00000 -0.00000 -0.00000 2.49524 R13 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R14 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R15 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 R16 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R17 2.91667 0.00000 0.00000 0.00000 0.00000 2.91667 R18 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R19 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R20 2.83446 0.00000 0.00000 -0.00000 0.00000 2.83446 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 2.05714 -0.00000 -0.00000 0.00000 -0.00000 2.05714 R23 2.05152 -0.00000 -0.00000 0.00000 -0.00000 2.05152 R24 2.62634 -0.00000 -0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R26 2.05400 0.00000 -0.00000 -0.00000 -0.00000 2.05400 R27 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05739 R28 2.05694 -0.00000 -0.00000 -0.00000 -0.00000 2.05694 R29 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R30 2.62300 0.00000 0.00000 -0.00000 0.00000 2.62300 R31 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R32 2.58604 -0.00000 -0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 0.00000 0.00000 0.00000 0.00000 2.77137 R34 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R35 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03550 -0.00000 -0.00000 -0.00000 -0.00000 2.03550 R39 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R41 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R42 2.03521 0.00000 0.00000 -0.00000 -0.00000 2.03521 R43 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R44 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R45 2.61174 -0.00000 -0.00000 -0.00000 -0.00000 2.61174 R46 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R47 2.64330 -0.00000 -0.00000 -0.00000 -0.00000 2.64330 R48 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04141 R49 2.64104 -0.00000 -0.00000 -0.00000 -0.00000 2.64104 R50 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R51 2.69675 -0.00000 -0.00000 -0.00000 -0.00000 2.69675 A1 1.55957 0.00000 -0.00000 -0.00000 -0.00000 1.55957 A2 1.86562 -0.00000 0.00000 -0.00000 0.00000 1.86562 A3 2.09276 0.00000 -0.00000 0.00000 -0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 0.00000 1.91234 A5 2.26898 -0.00000 -0.00000 -0.00000 -0.00000 2.26898 A6 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 -0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 -0.00000 -0.00000 -0.00000 1.87186 A10 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A11 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A12 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91132 -0.00000 -0.00000 -0.00000 -0.00000 1.91132 A14 1.93132 -0.00000 -0.00000 -0.00000 -0.00000 1.93132 A15 1.93799 0.00000 -0.00000 -0.00000 -0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 -0.00000 0.00000 -0.00000 0.00000 1.85412 A18 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A19 1.91463 0.00000 -0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A21 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A22 1.90224 -0.00000 -0.00000 0.00000 -0.00000 1.90224 A23 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A24 1.88961 0.00000 0.00000 0.00000 0.00000 1.88961 A25 1.95391 -0.00000 -0.00000 -0.00000 -0.00000 1.95391 A26 1.90744 0.00000 -0.00000 -0.00000 -0.00000 1.90744 A27 2.13909 -0.00000 -0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A29 2.03366 0.00000 -0.00000 -0.00000 -0.00000 2.03366 A30 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A31 1.93014 -0.00000 -0.00000 -0.00000 -0.00000 1.93014 A32 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A33 1.90214 -0.00000 0.00000 0.00000 0.00000 1.90214 A34 1.89830 -0.00000 -0.00000 0.00000 -0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 0.00000 1.89543 A36 1.98665 -0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11787 0.00000 0.00000 0.00000 0.00000 2.11787 A38 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17865 A39 2.07520 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A43 2.05850 0.00000 0.00000 -0.00000 -0.00000 2.05850 A44 2.09553 0.00000 -0.00000 0.00000 -0.00000 2.09553 A45 1.99981 0.00000 -0.00000 -0.00000 -0.00000 1.99981 A46 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A47 2.20921 -0.00000 -0.00000 -0.00000 -0.00000 2.20921 A48 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 A49 2.11390 0.00000 0.00000 0.00000 0.00000 2.11390 A50 2.12504 -0.00000 -0.00000 -0.00000 -0.00000 2.12504 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12277 0.00000 -0.00000 -0.00000 -0.00000 2.12277 A53 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A54 1.92661 0.00000 0.00000 -0.00000 0.00000 1.92661 A55 2.14103 -0.00000 -0.00000 -0.00000 -0.00000 2.14103 A56 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A57 1.92434 0.00000 0.00000 0.00000 0.00000 1.92435 A58 2.10807 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A59 2.25077 0.00000 0.00000 0.00000 0.00000 2.25077 A60 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A62 2.13196 -0.00000 -0.00000 -0.00000 -0.00000 2.13196 A63 2.12507 0.00000 -0.00000 -0.00000 -0.00000 2.12507 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07504 -0.00000 -0.00000 0.00000 -0.00000 2.07504 A66 2.00449 -0.00000 -0.00000 0.00000 -0.00000 2.00449 A67 2.12299 -0.00000 -0.00000 -0.00000 -0.00000 2.12299 A68 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A69 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A71 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 A72 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10229 -0.00000 -0.00000 -0.00000 -0.00000 2.10229 A75 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A76 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A77 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A78 2.09083 -0.00000 -0.00000 -0.00000 -0.00000 2.09083 A79 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A80 2.09138 0.00000 0.00000 0.00000 0.00000 2.09138 A81 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09609 -0.00000 -0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D2 -3.12914 -0.00000 -0.00000 -0.00000 -0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D4 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D5 -2.88133 -0.00000 0.00000 -0.00000 0.00000 -2.88132 D6 -0.80445 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-0.00000 -0.00000 0.00000 -0.00000 -3.14059 D115 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D116 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D119 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D120 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D121 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D122 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D123 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.215633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575620 2.602846 2 9 0 -3.555518 -0.939179 1.736272 3 9 0 -6.925963 -0.954080 -1.501462 4 8 0 -0.782203 0.310116 -1.217521 5 7 0 -2.177647 1.986196 0.806216 6 7 0 1.561670 -1.046295 0.238713 7 7 0 -1.968562 2.726216 -0.303413 8 7 0 -3.789705 3.459432 0.799808 9 7 0 8.652793 0.785438 -1.743763 10 6 0 -1.501963 -0.187030 -0.117413 11 6 0 -0.865048 -1.549584 0.272173 12 6 0 -1.371984 0.812379 1.051553 13 6 0 -2.968245 -0.396570 -0.486171 14 6 0 -0.773332 -2.476932 -0.936288 15 6 0 0.490027 -1.368834 0.889344 16 6 0 -3.929120 -0.765137 0.447862 17 6 0 -3.408112 -0.224626 -1.795766 18 6 0 2.653992 -0.937613 1.067527 19 6 0 -5.261123 -0.958798 0.142365 20 6 0 -4.735918 -0.409058 -2.155701 21 6 0 -3.272544 2.426777 1.439560 22 6 0 2.394060 -1.187744 2.387599 23 6 0 -5.639512 -0.773201 -1.175248 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960285 3.596856 -0.258826 26 6 0 5.119908 -0.548007 1.251931 27 6 0 4.023255 -0.240627 -0.870643 28 6 0 6.329635 -0.198298 0.684503 29 6 0 5.228519 0.109800 -1.449146 30 6 0 6.390535 0.133392 -0.673011 31 6 0 7.638626 0.493321 -1.263955 32 1 0 -1.521605 -1.989188 1.023957 33 1 0 -0.327876 1.109786 1.131698 34 1 0 -1.694858 0.379529 1.993336 35 1 0 -0.095321 -2.053771 -1.672939 36 1 0 -1.753112 -2.610061 -1.391956 37 1 0 -0.396291 -3.451841 -0.632652 38 1 0 -1.016347 1.248795 -1.307211 39 1 0 -2.679273 0.054684 -2.541717 40 1 0 -5.972494 -1.239916 0.903196 41 1 0 -5.070497 -0.274807 -3.173313 42 1 0 -3.641598 1.975413 2.345266 43 1 0 3.068411 -1.165649 3.226096 44 1 0 -3.080694 4.355170 -1.014051 45 1 0 5.090461 -0.809718 2.300134 46 1 0 3.118764 -0.260750 -1.459931 47 1 0 7.229063 -0.182805 1.282642 48 1 0 5.277249 0.366226 -2.497526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943245 3.364721 6.042938 2.975234 0.000000 6 N 2.557740 5.332894 8.664676 3.074769 4.847736 7 N 5.856315 4.484848 6.289334 2.842636 1.350046 8 N 7.009583 4.503286 5.883115 4.799258 2.183849 9 N 9.330413 12.811237 15.677444 9.461607 11.191186 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546230 2.881772 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153049 6.363439 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979316 4.287146 16 C 5.207232 1.352726 3.580032 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741481 3.629337 18 C 2.534165 6.245417 9.918443 4.311114 5.653466 19 C 6.516562 2.334526 2.339633 4.849758 4.315264 20 C 7.348907 4.101441 2.349760 4.126652 4.588566 21 C 5.786600 3.390836 5.781633 4.212141 1.339416 22 C 1.711089 5.990282 10.101594 5.032804 5.785773 23 C 7.458875 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617685 11.062502 5.106271 6.648224 25 C 6.974718 4.991025 6.162935 4.057808 2.083522 26 C 4.695920 8.697736 12.363214 6.455190 7.737904 27 C 4.961597 8.044985 10.990556 4.849337 6.798661 28 C 6.066681 9.968519 13.455873 7.379324 8.784115 29 C 6.276375 9.402476 12.201066 6.018518 7.966104 30 C 6.750103 10.289753 13.386487 7.195547 8.890149 31 C 8.173335 11.677425 14.638259 8.422949 10.142657 32 H 2.790242 2.397230 6.054442 3.295108 4.035031 33 H 3.243330 3.870587 7.397826 2.522839 2.072604 34 H 3.182737 2.295022 6.430908 3.338766 2.055169 35 H 4.383057 4.983773 6.920722 2.503432 5.177221 36 H 4.821977 3.978231 5.432554 3.082292 5.112510 37 H 3.909368 4.680383 7.044874 3.826659 5.900493 38 H 5.133790 4.527406 6.309830 0.971590 2.521696 39 H 6.389517 4.478477 4.487105 2.327577 3.897566 40 H 6.933891 2.574146 2.602535 5.817144 4.981773 41 H 8.296692 5.180788 2.588291 4.749392 5.414551 42 H 5.646900 2.978780 5.845195 4.862387 2.124133 43 H 2.443596 6.793180 11.058122 6.062247 6.581115 44 H 7.928756 5.984970 6.573568 4.656923 3.121043 45 H 4.426280 8.665313 12.604262 6.936578 7.929333 46 H 4.887388 7.431152 10.068712 3.949961 6.183539 47 H 6.765479 10.820585 14.446828 8.406793 9.665285 48 H 7.096326 9.881644 12.314777 6.193425 8.313513 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587456 10.892860 12.978280 0.000000 10 C 3.201720 2.956233 4.401334 10.330043 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566749 2.419630 3.593833 10.407241 1.543436 13 C 4.633327 3.283985 4.146962 11.748497 1.526391 14 C 2.979863 5.376044 6.881348 10.007342 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525519 16 C 5.501960 4.074034 4.241496 12.865148 2.558287 17 C 5.432585 3.606507 4.522709 12.103238 2.540017 18 C 1.375468 6.055669 7.805569 6.845280 4.386277 19 C 6.824033 4.961754 4.702984 14.149095 3.846347 20 C 6.767488 4.573748 4.959391 13.448200 3.829148 21 C 6.072386 2.197268 1.320271 12.451554 3.520100 22 C 2.308807 6.449270 7.896598 7.754568 4.738724 23 C 7.343764 5.146056 5.023725 14.388277 4.310675 24 C 2.447193 6.821711 8.732722 5.378979 5.498698 25 C 6.500344 1.320424 1.351861 12.040461 4.057647 26 C 3.733090 7.961535 9.779836 4.820118 6.771602 27 C 2.817655 6.710125 8.804725 4.821593 5.576582 28 C 4.863262 8.853746 10.760731 3.501610 7.872556 29 C 4.198954 7.743146 9.879585 3.502704 6.867388 30 C 5.053795 8.759785 10.810598 2.586403 7.918516 31 C 6.446536 9.909920 11.985978 1.159346 9.237305 32 H 3.318469 4.919016 5.906097 10.903082 2.133281 33 H 3.002747 2.713713 4.197052 9.435353 2.149533 34 H 3.964422 3.294983 3.911355 11.009293 2.193960 35 H 2.723057 5.313464 7.082256 9.197587 2.807672 36 H 4.011511 5.450430 6.766851 10.951531 2.749293 37 H 3.221730 6.383480 7.831532 10.053608 3.485251 38 H 3.781995 2.024128 4.125283 9.690074 1.926924 39 H 5.189272 3.556992 4.898077 11.383604 2.705870 40 H 7.565887 5.763469 5.182579 15.000249 4.704876 41 H 7.498183 5.183094 5.600951 13.838223 4.699006 42 H 6.375129 3.221530 2.147717 13.011081 3.913947 43 H 3.347980 7.278402 8.620441 7.726032 5.746744 44 H 7.231652 2.096506 2.143625 12.286179 4.891619 45 H 4.093629 8.313308 9.966643 5.620305 7.049280 46 H 2.434547 6.011687 8.165361 5.639197 4.812371 47 H 5.827070 9.776209 11.615174 3.481900 8.842567 48 H 4.825739 7.930035 10.131633 3.483991 7.206161 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481988 17 C 3.535401 3.650812 1.392152 3.571225 4.869756 18 C 3.659336 4.389899 5.858008 4.258090 2.213695 19 C 4.437494 4.369106 2.443041 4.858857 5.813935 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431083 5.994754 5.372740 22 C 3.902273 4.468623 6.135048 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161347 6.495273 24 C 4.917639 5.528270 6.988322 5.287379 3.573092 25 C 5.581920 3.463107 3.999901 6.490965 6.154757 26 C 6.146770 6.635922 8.274185 6.575662 4.716038 27 C 5.187958 5.823424 7.003799 5.292695 4.105375 28 C 7.332084 7.776319 9.373385 7.633562 5.959289 29 C 6.545843 7.093219 8.268656 6.555641 5.487094 30 C 7.507947 7.980718 9.375635 7.629161 6.285987 31 C 8.879505 9.308838 10.672514 8.926970 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715227 1.085616 2.893406 4.194195 3.008204 35 H 2.151777 4.155423 3.522559 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712556 3.898038 2.124242 3.552336 4.882935 40 H 5.155588 5.039703 3.415712 5.652008 6.463822 41 H 5.584105 5.719306 3.413945 5.321584 6.972912 42 H 4.942929 2.859630 3.754564 6.230483 5.511263 43 H 4.934082 5.325255 7.128367 5.814112 3.485650 44 H 6.436582 4.442722 4.782295 7.211628 7.009793 45 H 6.334676 6.778891 8.536799 6.902036 4.844268 46 H 4.531229 5.256042 6.165900 4.509332 3.695565 47 H 8.270656 8.661513 10.351786 8.615393 6.853900 48 H 7.004954 7.550319 8.521477 6.865168 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614461 6.742100 0.000000 19 C 1.380241 2.780109 7.969029 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406299 4.185170 6.825053 4.135127 4.807215 22 C 6.627501 7.217571 1.368473 7.980934 8.490259 23 C 2.357964 2.380152 8.592978 1.383375 1.382161 24 C 7.881458 7.711505 1.466544 9.225499 9.080084 25 C 4.523830 4.143243 7.337625 5.119452 4.774762 26 C 9.087275 9.062017 2.503305 10.448238 10.429217 27 C 8.077985 7.488747 2.473293 9.367050 8.854539 28 C 10.277128 10.048689 3.768772 11.628325 11.426182 29 C 9.392897 8.650051 3.749521 10.663367 10.002922 30 C 10.419165 9.869257 4.258906 11.731106 11.237908 31 C 11.761240 11.082811 5.685943 13.057178 12.439407 32 H 2.761578 3.824059 4.306196 3.977801 4.789451 33 H 4.117272 4.454050 3.617665 5.440105 5.704797 34 H 2.947995 4.202087 4.637292 4.235027 5.204269 35 H 4.566880 3.786217 4.039144 5.583888 4.947048 36 H 3.394656 2.931277 5.316833 4.169766 3.784818 37 H 4.568016 4.564955 4.303044 5.521096 5.514578 38 H 3.952272 2.851350 4.887858 4.999286 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345658 4.694980 7.053566 4.010640 5.209793 43 H 7.539524 8.249241 2.209788 8.884442 9.510190 44 H 5.392083 4.657555 8.076704 5.859166 5.171170 45 H 9.207918 9.452221 2.733507 10.575135 10.796885 46 H 7.318931 6.535610 2.657481 8.560206 7.886832 47 H 11.204508 11.073745 4.641905 12.566110 12.451271 48 H 9.732036 8.733674 4.614226 10.944496 10.048951 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762312 8.797954 0.000000 24 C 7.878572 2.532867 9.734274 0.000000 25 C 2.085930 7.652775 5.207253 8.105101 0.000000 26 C 8.906053 3.021465 11.032090 1.398743 9.206074 27 C 8.104367 3.763967 9.682225 1.398494 7.991898 28 C 9.983134 4.400942 12.126403 2.417226 10.079468 29 C 9.272598 4.943520 10.907282 2.417659 8.979585 30 C 10.153702 5.204282 12.074609 2.792577 9.980229 31 C 11.406177 6.607972 13.338699 4.219634 11.089596 32 H 4.768570 4.223063 4.824135 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642010 3.879259 34 H 2.643291 4.396707 5.189316 5.919733 4.126104 35 H 6.313295 4.840969 5.711883 4.818380 6.491327 36 H 5.974604 5.788528 4.304081 6.340356 6.423945 37 H 6.864768 4.694051 5.912773 5.331815 7.509857 38 H 3.744705 5.587416 5.047726 5.585463 3.223569 39 H 4.672190 7.181955 3.363874 7.314768 4.223452 40 H 4.584981 8.497375 2.156068 9.953543 5.815330 41 H 5.640016 9.352903 2.136454 9.738875 5.285547 42 H 1.077141 6.814434 4.892909 8.220873 3.142381 43 H 7.503662 1.076251 9.764925 2.938961 8.436309 44 H 3.126614 8.501062 5.733561 8.715817 1.076988 45 H 9.008626 2.724176 11.278827 2.156086 9.527891 46 H 7.515229 4.023431 8.777872 2.138731 7.299221 47 H 10.822120 5.060443 13.114496 3.397066 10.976556 48 H 9.635636 5.881501 11.055423 3.397677 9.127197 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695707 4.976477 6.799523 6.207597 7.024768 34 H 6.917444 6.425246 8.151037 7.736704 8.517251 35 H 6.166101 4.570978 7.090865 5.751034 6.917360 36 H 7.647261 6.265174 8.686719 7.492936 8.623364 37 H 6.512477 5.468175 7.586734 6.707492 7.675711 38 H 6.887041 5.273193 7.747545 6.349473 7.517196 39 H 8.693804 6.914013 9.572508 7.983102 9.260652 40 H 11.119430 10.200985 12.348083 11.524667 12.538536 41 H 11.113135 9.380820 12.035431 10.449421 11.737691 42 H 9.182974 8.602492 10.339663 9.826345 10.637045 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819659 8.462152 10.591197 9.341066 10.375158 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341722 3.322686 0.000000 34 H 9.886193 2.565255 1.773228 0.000000 35 H 8.152844 3.051509 4.234166 4.681990 0.000000 36 H 9.892022 2.505138 4.715654 4.516773 1.771068 37 H 8.973447 2.479927 4.891427 4.823016 1.768440 38 H 8.687990 4.021712 2.538029 3.479887 3.448041 39 H 10.405965 4.269853 4.487348 4.652022 3.446327 40 H 13.891121 4.515130 6.118417 4.702039 6.468384 41 H 12.874683 5.757674 6.553066 6.206235 5.492559 42 H 11.935934 4.685967 3.633567 2.541751 6.704951 43 H 6.618127 5.157119 4.593351 5.157131 5.899025 44 H 11.396498 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836608 5.865843 6.895578 6.650211 46 H 4.586522 5.539876 4.524847 5.958688 3.686548 47 H 2.666467 8.938911 7.668174 8.969820 8.116808 48 H 2.667199 8.010820 6.718748 8.293268 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789101 0.000000 39 H 3.046406 4.599158 2.390655 0.000000 40 H 4.994818 6.192373 5.970174 4.938494 0.000000 41 H 4.430765 6.196507 4.715912 2.495081 4.285203 42 H 6.209652 6.989642 4.556369 5.338340 4.225042 43 H 6.830799 5.667519 6.562443 8.233635 9.334845 44 H 7.100685 8.264437 3.741262 4.581384 6.583565 45 H 7.981683 6.759179 7.385359 9.195623 11.159099 46 H 5.409164 4.819032 4.404678 5.906521 9.444263 47 H 9.681142 8.514751 8.760342 10.623429 13.249247 48 H 7.714048 7.088332 6.465689 7.962741 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391720 7.460988 0.000000 44 H 5.482555 4.154861 9.288153 0.000000 45 H 11.553779 9.165580 2.252284 10.218987 0.000000 46 H 8.366592 8.073564 4.772864 7.742016 4.281010 47 H 13.082170 11.133658 4.696171 11.496048 2.449883 48 H 10.389584 10.275600 6.323406 9.379104 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2952039892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2553799345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-124666.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2317 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2602 2151. Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 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 0.000000689 -0.000003406 -0.000002091 2 9 0.000000328 -0.000003659 -0.000001079 3 9 0.000000176 -0.000000294 -0.000000920 4 8 -0.000000211 0.000001455 0.000000632 5 7 -0.000000720 -0.000001810 0.000003000 6 7 0.000000348 0.000000257 -0.000001441 7 7 -0.000001058 -0.000000439 0.000004243 8 7 -0.000001237 -0.000002323 0.000005225 9 7 -0.000000429 0.000005439 0.000000907 10 6 -0.000000072 -0.000000326 -0.000000048 11 6 0.000000481 -0.000000670 -0.000001979 12 6 -0.000000321 -0.000001819 0.000001340 13 6 -0.000000019 -0.000000397 -0.000000270 14 6 0.000000774 0.000001025 -0.000003309 15 6 0.000000422 -0.000001123 -0.000001790 16 6 0.000000333 -0.000001961 -0.000000862 17 6 0.000000061 0.000001325 0.000000115 18 6 0.000000379 -0.000000630 -0.000001150 19 6 0.000000375 -0.000002010 -0.000000919 20 6 0.000000032 0.000001393 -0.000000280 21 6 -0.000000617 -0.000003368 0.000003619 22 6 0.000000467 -0.000002501 -0.000001672 23 6 0.000000171 -0.000000319 -0.000000655 24 6 0.000000173 0.000000676 -0.000000813 25 6 -0.000001269 -0.000000615 0.000005175 26 6 0.000000173 -0.000000006 -0.000000845 27 6 -0.000000016 0.000002606 -0.000000341 28 6 0.000000050 0.000001176 -0.000000249 29 6 -0.000000271 0.000003853 -0.000000011 30 6 -0.000000183 0.000003125 0.000000119 31 6 0.000000014 0.000004485 0.000000372 32 1 0.000000727 -0.000001961 -0.000002601 33 1 -0.000000382 -0.000001719 0.000001728 34 1 -0.000000056 -0.000003381 0.000000708 35 1 0.000000615 0.000002311 -0.000002744 36 1 0.000000827 0.000001349 -0.000003432 37 1 0.000001136 0.000000737 -0.000004682 38 1 -0.000000502 0.000001461 0.000001914 39 1 -0.000000168 0.000002629 0.000000321 40 1 0.000000418 -0.000003329 -0.000001348 41 1 -0.000000090 0.000002690 -0.000000055 42 1 -0.000000627 -0.000004532 0.000003061 43 1 0.000000473 -0.000003469 -0.000001658 44 1 -0.000001594 0.000000378 0.000006372 45 1 0.000000352 -0.000001479 -0.000001228 46 1 -0.000000008 0.000003136 -0.000000359 47 1 0.000000109 0.000000691 -0.000000429 48 1 -0.000000253 0.000005351 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000001938 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 0.000000043 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= 1.27D-11 DEPred=-3.22D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00292 0.00315 0.00334 0.00625 Eigenvalues --- 0.00797 0.01016 0.01398 0.01570 0.01610 Eigenvalues --- 0.01858 0.01885 0.01972 0.02122 0.02140 Eigenvalues --- 0.02181 0.02188 0.02208 0.02226 0.02240 Eigenvalues --- 0.02244 0.02250 0.02257 0.02288 0.02311 Eigenvalues --- 0.02315 0.02329 0.02352 0.02362 0.02514 Eigenvalues --- 0.02550 0.02589 0.03201 0.03895 0.04147 Eigenvalues --- 0.04876 0.05014 0.05256 0.05635 0.05684 Eigenvalues --- 0.05780 0.06036 0.06352 0.06544 0.06828 Eigenvalues --- 0.07931 0.08469 0.08511 0.09344 0.12645 Eigenvalues --- 0.14937 0.15372 0.15679 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16018 0.16021 0.16047 Eigenvalues --- 0.16091 0.16103 0.16220 0.16879 0.17183 Eigenvalues --- 0.18567 0.20047 0.21138 0.21997 0.22358 Eigenvalues --- 0.22780 0.23087 0.23377 0.24154 0.24250 Eigenvalues --- 0.24592 0.24775 0.24961 0.24995 0.25073 Eigenvalues --- 0.25417 0.25850 0.25934 0.27370 0.27635 Eigenvalues --- 0.29329 0.29583 0.29830 0.31663 0.32816 Eigenvalues --- 0.33073 0.33125 0.33924 0.34941 0.34979 Eigenvalues --- 0.35062 0.35146 0.35440 0.35705 0.35888 Eigenvalues --- 0.35941 0.35992 0.36019 0.36068 0.36072 Eigenvalues --- 0.36159 0.36416 0.36515 0.36565 0.36776 Eigenvalues --- 0.37216 0.41889 0.42978 0.43514 0.43825 Eigenvalues --- 0.44015 0.45098 0.45829 0.46480 0.46993 Eigenvalues --- 0.47207 0.47582 0.48040 0.48220 0.48500 Eigenvalues --- 0.49276 0.49322 0.50173 0.50549 0.53274 Eigenvalues --- 0.53922 0.54377 0.56809 0.57004 0.61969 Eigenvalues --- 0.65715 0.66664 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.55426820D-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= 1.88954767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 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 3.29597 0.00000 0.00000 -0.00000 -0.00000 3.29597 R2 3.23349 -0.00000 0.00000 0.00000 0.00000 3.23349 R3 2.55628 -0.00000 0.00000 -0.00000 -0.00000 2.55628 R4 2.53117 0.00000 0.00000 0.00000 0.00000 2.53117 R5 2.65602 0.00000 0.00000 0.00000 0.00000 2.65602 R6 1.83604 -0.00000 0.00000 0.00000 0.00000 1.83604 R7 2.55122 -0.00000 0.00000 -0.00000 -0.00000 2.55122 R8 2.73007 -0.00000 0.00000 0.00000 0.00000 2.73007 R9 2.53113 -0.00000 0.00000 -0.00000 -0.00000 2.53113 R10 2.44628 0.00000 0.00000 0.00000 0.00000 2.44628 R11 2.59926 0.00000 0.00000 -0.00000 -0.00000 2.59926 R12 2.49524 0.00000 0.00000 0.00000 0.00000 2.49524 R13 2.49495 0.00000 0.00000 0.00000 0.00000 2.49495 R14 2.55465 0.00000 0.00000 -0.00000 -0.00000 2.55465 R15 2.19085 -0.00000 0.00000 -0.00000 -0.00000 2.19085 R16 2.93607 0.00000 0.00000 -0.00000 -0.00000 2.93607 R17 2.91667 -0.00000 0.00000 -0.00000 -0.00000 2.91667 R18 2.88446 -0.00000 0.00000 -0.00000 -0.00000 2.88446 R19 2.88378 0.00000 0.00000 -0.00000 -0.00000 2.88378 R20 2.83446 0.00000 0.00000 0.00000 0.00000 2.83446 R21 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 R22 2.05714 -0.00000 0.00000 0.00000 0.00000 2.05714 R23 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 R24 2.62634 -0.00000 0.00000 -0.00000 -0.00000 2.62634 R25 2.63079 -0.00000 0.00000 -0.00000 -0.00000 2.63079 R26 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R27 2.05739 -0.00000 0.00000 0.00000 0.00000 2.05740 R28 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R29 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R30 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R31 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R32 2.58604 -0.00000 0.00000 -0.00000 -0.00000 2.58604 R33 2.77137 -0.00000 0.00000 -0.00000 -0.00000 2.77137 R34 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R35 2.03875 0.00000 0.00000 -0.00000 -0.00000 2.03875 R36 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03550 -0.00000 0.00000 0.00000 0.00000 2.03550 R39 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 R40 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R41 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R42 2.03521 0.00000 0.00000 0.00000 0.00000 2.03521 R43 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R44 2.04238 -0.00000 0.00000 0.00000 0.00000 2.04238 R45 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R46 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R47 2.64330 0.00000 0.00000 0.00000 0.00000 2.64330 R48 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R49 2.64104 0.00000 0.00000 0.00000 0.00000 2.64104 R50 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R51 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 A1 1.55957 0.00000 0.00000 0.00000 0.00000 1.55957 A2 1.86562 0.00000 0.00000 0.00000 0.00000 1.86562 A3 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A4 1.91234 0.00000 0.00000 -0.00000 -0.00000 1.91234 A5 2.26898 0.00000 0.00000 0.00000 0.00000 2.26898 A6 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A7 1.78990 0.00000 0.00000 0.00000 0.00000 1.78990 A8 1.79122 -0.00000 0.00000 -0.00000 -0.00000 1.79122 A9 1.87186 -0.00000 0.00000 0.00000 0.00000 1.87186 A10 1.89721 -0.00000 0.00000 -0.00000 -0.00000 1.89721 A11 1.92986 0.00000 0.00000 -0.00000 -0.00000 1.92986 A12 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91132 -0.00000 0.00000 0.00000 0.00000 1.91132 A14 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A15 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A16 1.94748 0.00000 0.00000 0.00000 0.00000 1.94748 A17 1.85412 0.00000 0.00000 -0.00000 -0.00000 1.85412 A18 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A19 1.91463 0.00000 0.00000 -0.00000 -0.00000 1.91463 A20 1.88473 -0.00000 0.00000 -0.00000 -0.00000 1.88473 A21 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A22 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.88118 0.00000 0.00000 0.00000 0.00000 1.88118 A24 1.88961 -0.00000 0.00000 -0.00000 -0.00000 1.88961 A25 1.95391 0.00000 0.00000 0.00000 0.00000 1.95391 A26 1.90744 -0.00000 0.00000 0.00000 0.00000 1.90744 A27 2.13909 0.00000 0.00000 -0.00000 -0.00000 2.13909 A28 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11044 A29 2.03366 0.00000 0.00000 0.00000 0.00000 2.03366 A30 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A31 1.93014 -0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A33 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90214 A34 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A35 1.89543 0.00000 0.00000 -0.00000 -0.00000 1.89543 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11787 -0.00000 0.00000 -0.00000 -0.00000 2.11787 A38 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A39 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A40 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 A41 2.15997 0.00000 0.00000 0.00000 0.00000 2.15997 A42 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A43 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A44 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09553 A45 1.99981 0.00000 0.00000 0.00000 0.00000 1.99981 A46 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A47 2.20921 0.00000 0.00000 0.00000 0.00000 2.20921 A48 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 A49 2.11390 0.00000 0.00000 -0.00000 -0.00000 2.11390 A50 2.12504 -0.00000 0.00000 0.00000 0.00000 2.12504 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A53 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A54 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A55 2.14103 0.00000 0.00000 0.00000 0.00000 2.14103 A56 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A57 1.92435 0.00000 0.00000 -0.00000 -0.00000 1.92434 A58 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A59 2.25077 -0.00000 0.00000 -0.00000 -0.00000 2.25077 A60 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 A61 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A62 2.13196 -0.00000 0.00000 0.00000 0.00000 2.13196 A63 2.12507 -0.00000 0.00000 0.00000 0.00000 2.12507 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A66 2.00449 -0.00000 0.00000 -0.00000 -0.00000 2.00449 A67 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A68 2.15570 0.00000 0.00000 -0.00000 -0.00000 2.15570 A69 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A70 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A71 2.07557 -0.00000 0.00000 0.00000 0.00000 2.07557 A72 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A75 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A76 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A77 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A78 2.09083 -0.00000 0.00000 0.00000 0.00000 2.09083 A79 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A80 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A81 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D2 -3.12914 -0.00000 0.00000 0.00000 0.00000 -3.12914 D3 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D5 -2.88132 -0.00000 0.00000 -0.00000 -0.00000 -2.88132 D6 -0.80444 0.00000 0.00000 -0.00000 -0.00000 -0.80445 D7 1.31890 0.00000 0.00000 -0.00000 -0.00000 1.31890 D8 3.02608 0.00000 0.00000 0.00000 0.00000 3.02609 D9 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D10 -1.01362 0.00000 0.00000 0.00000 0.00000 -1.01362 D11 1.06095 0.00000 0.00000 0.00000 0.00000 1.06096 D12 3.12926 0.00000 0.00000 0.00000 0.00000 3.12927 D13 1.96713 0.00000 0.00000 0.00000 0.00000 1.96714 D14 -2.24148 0.00000 0.00000 0.00000 0.00000 -2.24148 D15 -0.17317 0.00000 0.00000 0.00000 0.00000 -0.17317 D16 -0.02151 -0.00000 0.00000 -0.00000 -0.00000 -0.02151 D17 3.12559 -0.00000 0.00000 -0.00000 -0.00000 3.12559 D18 -3.01523 -0.00000 0.00000 -0.00000 -0.00000 -3.01523 D19 0.13187 0.00000 0.00000 -0.00000 -0.00000 0.13187 D20 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D22 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D23 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13793 D24 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D25 3.13195 -0.00000 0.00000 -0.00000 -0.00000 3.13195 D26 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D27 -3.12991 -0.00000 0.00000 0.00000 0.00000 -3.12991 D28 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D29 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D30 -0.91702 0.00000 0.00000 0.00001 0.00001 -0.91701 D31 1.23542 0.00000 0.00000 0.00001 0.00001 1.23543 D32 -2.99780 0.00000 0.00000 0.00001 0.00001 -2.99779 D33 -2.97827 0.00000 0.00000 0.00001 0.00001 -2.97827 D34 -0.82583 0.00000 0.00000 0.00001 0.00001 -0.82583 D35 1.22413 0.00000 0.00000 0.00001 0.00001 1.22414 D36 1.17781 0.00000 0.00000 0.00001 0.00001 1.17782 D37 -2.95294 -0.00000 0.00000 0.00001 0.00001 -2.95293 D38 -0.90297 0.00000 0.00000 0.00001 0.00001 -0.90296 D39 1.28848 -0.00000 0.00000 -0.00000 -0.00000 1.28848 D40 -0.79375 0.00000 0.00000 0.00000 0.00000 -0.79375 D41 -2.89748 0.00000 0.00000 0.00000 0.00000 -2.89748 D42 -2.94915 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D43 1.25180 -0.00000 0.00000 0.00000 0.00000 1.25180 D44 -0.85193 -0.00000 0.00000 0.00000 0.00000 -0.85193 D45 -0.83397 -0.00000 0.00000 0.00000 0.00000 -0.83397 D46 -2.91620 -0.00000 0.00000 0.00000 0.00000 -2.91620 D47 1.26326 0.00000 0.00000 0.00000 0.00000 1.26326 D48 -3.03714 0.00000 0.00000 0.00001 0.00001 -3.03713 D49 0.10528 0.00000 0.00000 0.00001 0.00001 0.10529 D50 1.18708 0.00000 0.00000 0.00001 0.00001 1.18708 D51 -1.95369 0.00000 0.00000 0.00001 0.00001 -1.95368 D52 -0.93404 -0.00000 0.00000 0.00000 0.00000 -0.93403 D53 2.20838 -0.00000 0.00000 0.00001 0.00001 2.20839 D54 1.12747 0.00000 0.00000 -0.00000 -0.00000 1.12747 D55 -0.97146 0.00000 0.00000 -0.00000 -0.00000 -0.97146 D56 -3.06655 0.00000 0.00000 -0.00000 -0.00000 -3.06655 D57 -1.03907 -0.00000 0.00000 -0.00000 -0.00000 -1.03908 D58 -3.13800 -0.00000 0.00000 -0.00000 -0.00000 -3.13800 D59 1.05009 -0.00000 0.00000 -0.00000 -0.00000 1.05009 D60 -3.11159 0.00000 0.00000 -0.00000 -0.00000 -3.11159 D61 1.07267 0.00000 0.00000 -0.00000 -0.00000 1.07267 D62 -1.02242 0.00000 0.00000 -0.00000 -0.00000 -1.02243 D63 1.84895 0.00000 0.00000 0.00002 0.00002 1.84897 D64 -1.28493 0.00000 0.00000 0.00002 0.00002 -1.28491 D65 -2.27319 0.00000 0.00000 0.00002 0.00002 -2.27317 D66 0.87612 0.00000 0.00000 0.00002 0.00002 0.87614 D67 -0.18246 0.00000 0.00000 0.00002 0.00002 -0.18244 D68 2.96684 0.00000 0.00000 0.00002 0.00002 2.96686 D69 0.00612 0.00000 0.00000 -0.00000 -0.00000 0.00611 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D71 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D72 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D73 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D74 0.00690 0.00000 0.00000 0.00000 0.00000 0.00690 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D77 3.13617 -0.00000 0.00000 0.00000 0.00000 3.13617 D78 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D79 0.00266 0.00000 0.00000 0.00000 0.00000 0.00267 D80 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D81 0.00100 0.00000 0.00000 0.00000 0.00000 0.00101 D82 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D85 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D86 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D87 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D88 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D89 -3.05219 0.00000 0.00000 0.00003 0.00003 -3.05215 D90 0.08931 0.00000 0.00000 0.00003 0.00003 0.08934 D91 0.09315 0.00000 0.00000 0.00004 0.00004 0.09318 D92 -3.04855 0.00000 0.00000 0.00004 0.00004 -3.04851 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D95 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D96 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D97 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D98 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D99 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D102 0.00984 0.00000 0.00000 0.00000 0.00000 0.00985 D103 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D104 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D105 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D106 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D107 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D108 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D109 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D110 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D111 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D112 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D113 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D114 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D115 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D116 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D120 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D121 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D122 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D123 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D124 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 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 0.000037 0.000004 NO Predicted change in Energy=-1.211712D-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) 1.7442 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7111 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3527 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3394 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4055 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.35 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4447 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3394 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2945 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3755 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3204 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3203 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3519 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1593 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5537 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5434 -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) 1.4999 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0906 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0886 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0856 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3898 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0869 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3802 -DE/DX = 0.0 ! ! R30 R(17,20) 1.388 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0797 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3685 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3834 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3822 -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) 1.3987 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3985 -DE/DX = 0.0 ! ! R42 R(25,44) 1.077 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3812 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0808 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3821 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0797 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3988 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0803 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3976 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4271 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3568 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8924 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9061 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.569 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0029 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9781 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5536 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6291 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2495 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.702 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5727 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0857 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5105 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6565 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0385 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5824 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.233 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1679 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.7003 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.987 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5199 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9902 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7834 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.2664 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9509 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2882 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5607 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.919 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5203 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.731 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5887 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1326 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9847 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7644 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5999 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8266 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3449 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8273 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3415 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.757 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9903 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9434 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0652 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5805 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8407 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5785 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1265 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1177 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7556 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4537 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6259 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9204 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3866 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6722 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9403 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2568 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7838 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9594 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4607 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3872 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1521 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7573 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3518 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8909 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8486 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6382 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5124 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8054 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2718 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9216 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7963 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7512 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4524 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7936 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3574 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8487 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7957 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3772 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8271 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9179 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9848 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0972 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9814 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0153 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3169 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2867 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2873 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.711 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.0877 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.0913 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5671 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.382 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8627 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0761 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.7883 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.2937 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.7086 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.4271 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.9217 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2324 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.0831 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.7601 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5554 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2501 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3375 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0203 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7903 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2407 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4477 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0015 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3307 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4658 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8523 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5411 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.7847 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.7608 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.6421 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3164 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1381 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.4838 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.1904 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.7359 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8246 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4784 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0133 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9739 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7231 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8118 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7827 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0857 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3793 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.0149 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.0327 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.0147 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.9377 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.5162 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.5314 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5991 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.6605 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7005 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.5347 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.7942 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.1658 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.2811 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.4593 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.5807 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.9383 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.6199 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.2428 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.199 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.4529 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.9888 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3503 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8801 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6953 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1655 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9893 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3955 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0555 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5597 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6892 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.135 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1527 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6716 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0576 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9553 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6648 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3482 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2176 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7805 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.989 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0129 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.8755 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.1188 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.339 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.6667 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9969 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0279 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1738 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7952 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8962 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0725 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0911 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9402 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8343 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5642 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1713 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4302 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8856 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0016 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1199 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9929 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.114 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.911 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4928 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3042 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0121 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9424 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8975 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0571 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0034 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9033 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8015 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1052 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0472 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9538 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.998 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575620 2.602846 2 9 0 -3.555518 -0.939179 1.736272 3 9 0 -6.925963 -0.954080 -1.501462 4 8 0 -0.782203 0.310116 -1.217521 5 7 0 -2.177647 1.986196 0.806216 6 7 0 1.561670 -1.046295 0.238713 7 7 0 -1.968562 2.726216 -0.303413 8 7 0 -3.789705 3.459432 0.799808 9 7 0 8.652793 0.785438 -1.743763 10 6 0 -1.501963 -0.187030 -0.117413 11 6 0 -0.865048 -1.549584 0.272173 12 6 0 -1.371984 0.812379 1.051553 13 6 0 -2.968245 -0.396570 -0.486171 14 6 0 -0.773332 -2.476932 -0.936288 15 6 0 0.490027 -1.368834 0.889344 16 6 0 -3.929120 -0.765137 0.447862 17 6 0 -3.408112 -0.224626 -1.795766 18 6 0 2.653992 -0.937613 1.067527 19 6 0 -5.261123 -0.958798 0.142365 20 6 0 -4.735918 -0.409058 -2.155701 21 6 0 -3.272544 2.426777 1.439560 22 6 0 2.394060 -1.187744 2.387599 23 6 0 -5.639512 -0.773201 -1.175248 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960285 3.596856 -0.258826 26 6 0 5.119908 -0.548007 1.251931 27 6 0 4.023255 -0.240627 -0.870643 28 6 0 6.329635 -0.198298 0.684503 29 6 0 5.228519 0.109800 -1.449146 30 6 0 6.390535 0.133392 -0.673011 31 6 0 7.638626 0.493321 -1.263955 32 1 0 -1.521605 -1.989188 1.023957 33 1 0 -0.327876 1.109786 1.131698 34 1 0 -1.694858 0.379529 1.993336 35 1 0 -0.095321 -2.053771 -1.672939 36 1 0 -1.753112 -2.610061 -1.391956 37 1 0 -0.396291 -3.451841 -0.632652 38 1 0 -1.016347 1.248795 -1.307211 39 1 0 -2.679273 0.054684 -2.541717 40 1 0 -5.972494 -1.239916 0.903196 41 1 0 -5.070497 -0.274807 -3.173313 42 1 0 -3.641598 1.975413 2.345266 43 1 0 3.068411 -1.165649 3.226096 44 1 0 -3.080694 4.355170 -1.014051 45 1 0 5.090461 -0.809718 2.300134 46 1 0 3.118764 -0.260750 -1.459931 47 1 0 7.229063 -0.182805 1.282642 48 1 0 5.277249 0.366226 -2.497526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429461 0.000000 3 F 8.719014 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943245 3.364721 6.042938 2.975234 0.000000 6 N 2.557740 5.332894 8.664676 3.074769 4.847736 7 N 5.856315 4.484848 6.289334 2.842636 1.350046 8 N 7.009583 4.503286 5.883115 4.799258 2.183849 9 N 9.330413 12.811237 15.677444 9.461607 11.191186 10 C 3.789591 2.866873 5.650108 1.405506 2.456125 11 C 2.830834 3.123268 6.343114 2.384226 3.809180 12 C 3.546230 2.881772 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953792 4.153049 6.363439 2.801215 4.992788 15 C 1.744155 4.155518 7.802877 2.979316 4.287146 16 C 5.207232 1.352726 3.580032 3.719241 3.281144 17 C 6.196130 3.606606 3.604718 2.741481 3.629337 18 C 2.534165 6.245417 9.918443 4.311114 5.653466 19 C 6.516562 2.334526 2.339633 4.849758 4.315264 20 C 7.348907 4.101441 2.349760 4.126652 4.588566 21 C 5.786600 3.390836 5.781633 4.212141 1.339416 22 C 1.711089 5.990282 10.101594 5.032804 5.785773 23 C 7.458875 3.584344 1.339436 4.976827 4.850255 24 C 3.972556 7.617685 11.062502 5.106271 6.648224 25 C 6.974718 4.991025 6.162935 4.057808 2.083522 26 C 4.695920 8.697736 12.363214 6.455190 7.737904 27 C 4.961597 8.044985 10.990556 4.849337 6.798661 28 C 6.066681 9.968519 13.455873 7.379324 8.784115 29 C 6.276375 9.402476 12.201066 6.018518 7.966104 30 C 6.750103 10.289753 13.386487 7.195547 8.890149 31 C 8.173335 11.677425 14.638259 8.422949 10.142657 32 H 2.790242 2.397230 6.054442 3.295108 4.035031 33 H 3.243330 3.870587 7.397826 2.522839 2.072604 34 H 3.182737 2.295022 6.430908 3.338766 2.055169 35 H 4.383057 4.983773 6.920722 2.503432 5.177221 36 H 4.821977 3.978231 5.432554 3.082292 5.112510 37 H 3.909368 4.680383 7.044874 3.826659 5.900493 38 H 5.133790 4.527406 6.309830 0.971590 2.521696 39 H 6.389517 4.478477 4.487105 2.327577 3.897566 40 H 6.933891 2.574146 2.602535 5.817144 4.981773 41 H 8.296692 5.180788 2.588291 4.749392 5.414551 42 H 5.646900 2.978780 5.845195 4.862387 2.124133 43 H 2.443596 6.793180 11.058122 6.062247 6.581115 44 H 7.928756 5.984970 6.573568 4.656923 3.121043 45 H 4.426280 8.665313 12.604262 6.936578 7.929333 46 H 4.887388 7.431152 10.068712 3.949961 6.183539 47 H 6.765479 10.820585 14.446828 8.406793 9.665285 48 H 7.096326 9.881644 12.314777 6.193425 8.313513 6 7 8 9 10 6 N 0.000000 7 N 5.195023 0.000000 8 N 7.018091 2.251947 0.000000 9 N 7.587456 10.892860 12.978280 0.000000 10 C 3.201720 2.956233 4.401334 10.330043 0.000000 11 C 2.478584 4.453258 5.824281 10.005279 1.553703 12 C 3.566749 2.419630 3.593833 10.407241 1.543436 13 C 4.633327 3.283985 4.146962 11.748497 1.526391 14 C 2.979863 5.376044 6.881348 10.007342 2.538722 15 C 1.294515 4.923085 6.452618 8.843352 2.525519 16 C 5.501960 4.074034 4.241496 12.865148 2.558287 17 C 5.432585 3.606507 4.522709 12.103238 2.540017 18 C 1.375468 6.055669 7.805569 6.845280 4.386277 19 C 6.824033 4.961754 4.702984 14.149095 3.846347 20 C 6.767488 4.573748 4.959391 13.448200 3.829148 21 C 6.072386 2.197268 1.320271 12.451554 3.520100 22 C 2.308807 6.449270 7.896598 7.754568 4.738724 23 C 7.343764 5.146056 5.023725 14.388277 4.310675 24 C 2.447193 6.821711 8.732722 5.378979 5.498698 25 C 6.500344 1.320424 1.351861 12.040461 4.057647 26 C 3.733090 7.961535 9.779836 4.820118 6.771602 27 C 2.817655 6.710125 8.804725 4.821593 5.576582 28 C 4.863262 8.853746 10.760731 3.501610 7.872556 29 C 4.198954 7.743146 9.879585 3.502704 6.867388 30 C 5.053795 8.759785 10.810598 2.586403 7.918516 31 C 6.446536 9.909920 11.985978 1.159346 9.237305 32 H 3.318469 4.919016 5.906097 10.903082 2.133281 33 H 3.002747 2.713713 4.197052 9.435353 2.149533 34 H 3.964422 3.294983 3.911355 11.009293 2.193960 35 H 2.723057 5.313464 7.082256 9.197587 2.807672 36 H 4.011511 5.450430 6.766851 10.951531 2.749293 37 H 3.221730 6.383480 7.831532 10.053608 3.485251 38 H 3.781995 2.024128 4.125283 9.690074 1.926924 39 H 5.189272 3.556992 4.898077 11.383604 2.705870 40 H 7.565887 5.763469 5.182579 15.000249 4.704876 41 H 7.498183 5.183094 5.600951 13.838223 4.699006 42 H 6.375129 3.221530 2.147717 13.011081 3.913947 43 H 3.347980 7.278402 8.620441 7.726032 5.746744 44 H 7.231652 2.096506 2.143625 12.286179 4.891619 45 H 4.093629 8.313308 9.966643 5.620305 7.049280 46 H 2.434547 6.011687 8.165361 5.639197 4.812371 47 H 5.827070 9.776209 11.615174 3.481900 8.842567 48 H 4.825739 7.930035 10.131633 3.483991 7.206161 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515544 2.524718 0.000000 14 C 1.526030 3.889661 3.057474 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481988 17 C 3.535401 3.650812 1.392152 3.571225 4.869756 18 C 3.659336 4.389899 5.858008 4.258090 2.213695 19 C 4.437494 4.369106 2.443041 4.858857 5.813935 20 C 4.709459 4.805667 2.431492 4.633050 6.124049 21 C 4.792731 2.523679 3.431083 5.994754 5.372740 22 C 3.902273 4.468623 6.135048 4.768920 2.429588 23 C 5.049089 5.067988 2.784303 5.161347 6.495273 24 C 4.917639 5.528270 6.988322 5.287379 3.573092 25 C 5.581920 3.463107 3.999901 6.490965 6.154757 26 C 6.146770 6.635922 8.274185 6.575662 4.716038 27 C 5.187958 5.823424 7.003799 5.292695 4.105375 28 C 7.332084 7.776319 9.373385 7.633562 5.959289 29 C 6.545843 7.093219 8.268656 6.555641 5.487094 30 C 7.507947 7.980718 9.375635 7.629161 6.285987 31 C 8.879505 9.308838 10.672514 8.926970 7.694594 32 H 1.090641 2.805695 2.628628 2.154152 2.109414 33 H 2.845977 1.088594 3.443568 4.164078 2.621309 34 H 2.715227 1.085616 2.893406 4.194195 3.008204 35 H 2.151777 4.155423 3.522559 1.086930 2.716075 36 H 2.163931 4.222451 2.682635 1.088726 3.431712 37 H 2.158014 4.687441 3.996383 1.088487 2.727811 38 H 3.216873 2.425017 2.681649 3.752024 3.734434 39 H 3.712556 3.898038 2.124242 3.552336 4.882935 40 H 5.155588 5.039703 3.415712 5.652008 6.463822 41 H 5.584105 5.719306 3.413945 5.321584 6.972912 42 H 4.942929 2.859630 3.754564 6.230483 5.511263 43 H 4.934082 5.325255 7.128367 5.814112 3.485650 44 H 6.436582 4.442722 4.782295 7.211628 7.009793 45 H 6.334676 6.778891 8.536799 6.902036 4.844268 46 H 4.531229 5.256042 6.165900 4.509332 3.695565 47 H 8.270656 8.661513 10.351786 8.615393 6.853900 48 H 7.004954 7.550319 8.521477 6.865168 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365898 0.000000 18 C 6.614461 6.742100 0.000000 19 C 1.380241 2.780109 7.969029 0.000000 20 C 2.748864 1.388033 8.079563 2.420570 0.000000 21 C 3.406299 4.185170 6.825053 4.135127 4.807215 22 C 6.627501 7.217571 1.368473 7.980934 8.490259 23 C 2.357964 2.380152 8.592978 1.383375 1.382161 24 C 7.881458 7.711505 1.466544 9.225499 9.080084 25 C 4.523830 4.143243 7.337625 5.119452 4.774762 26 C 9.087275 9.062017 2.503305 10.448238 10.429217 27 C 8.077985 7.488747 2.473293 9.367050 8.854539 28 C 10.277128 10.048689 3.768772 11.628325 11.426182 29 C 9.392897 8.650051 3.749521 10.663367 10.002922 30 C 10.419165 9.869257 4.258906 11.731106 11.237908 31 C 11.761240 11.082811 5.685943 13.057178 12.439407 32 H 2.761578 3.824059 4.306196 3.977801 4.789451 33 H 4.117272 4.454050 3.617665 5.440105 5.704797 34 H 2.947995 4.202087 4.637292 4.235027 5.204269 35 H 4.566880 3.786217 4.039144 5.583888 4.947048 36 H 3.394656 2.931277 5.316833 4.169766 3.784818 37 H 4.568016 4.564955 4.303044 5.521096 5.514578 38 H 3.952272 2.851350 4.887858 4.999286 4.159762 39 H 3.342426 1.079659 6.515751 3.859714 2.143328 40 H 2.146653 3.858920 8.633345 1.078861 3.402396 41 H 3.828325 2.159554 8.836954 3.390855 1.079584 42 H 3.345658 4.694980 7.053566 4.010640 5.209793 43 H 7.539524 8.249241 2.209788 8.884442 9.510190 44 H 5.392083 4.657555 8.076704 5.859166 5.171170 45 H 9.207918 9.452221 2.733507 10.575135 10.796885 46 H 7.318931 6.535610 2.657481 8.560206 7.886832 47 H 11.204508 11.073745 4.641905 12.566110 12.451271 48 H 9.732036 8.733674 4.614226 10.944496 10.048951 21 22 23 24 25 21 C 0.000000 22 C 6.787778 0.000000 23 C 4.762312 8.797954 0.000000 24 C 7.878572 2.532867 9.734274 0.000000 25 C 2.085930 7.652775 5.207253 8.105101 0.000000 26 C 8.906053 3.021465 11.032090 1.398743 9.206074 27 C 8.104367 3.763967 9.682225 1.398494 7.991898 28 C 9.983134 4.400942 12.126403 2.417226 10.079468 29 C 9.272598 4.943520 10.907282 2.417659 8.979585 30 C 10.153702 5.204282 12.074609 2.792577 9.980229 31 C 11.406177 6.607972 13.338699 4.219634 11.089596 32 H 4.768570 4.223063 4.824135 5.677384 5.909249 33 H 3.240419 3.776885 6.089427 4.642010 3.879259 34 H 2.643291 4.396707 5.189316 5.919733 4.126104 35 H 6.313295 4.840969 5.711883 4.818380 6.491327 36 H 5.974604 5.788528 4.304081 6.340356 6.423945 37 H 6.864768 4.694051 5.912773 5.331815 7.509857 38 H 3.744705 5.587416 5.047726 5.585463 3.223569 39 H 4.672190 7.181955 3.363874 7.314768 4.223452 40 H 4.584981 8.497375 2.156068 9.953543 5.815330 41 H 5.640016 9.352903 2.136454 9.738875 5.285547 42 H 1.077141 6.814434 4.892909 8.220873 3.142381 43 H 7.503662 1.076251 9.764925 2.938961 8.436309 44 H 3.126614 8.501062 5.733561 8.715817 1.076988 45 H 9.008626 2.724176 11.278827 2.156086 9.527891 46 H 7.515229 4.023431 8.777872 2.138731 7.299221 47 H 10.822120 5.060443 13.114496 3.397066 10.976556 48 H 9.635636 5.881501 11.055423 3.397677 9.127197 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420711 0.000000 30 C 2.405037 2.404779 1.398776 1.397577 0.000000 31 C 3.709176 3.710024 2.447097 2.447447 1.427057 32 H 6.799902 6.114937 8.060055 7.489070 8.365824 33 H 5.695707 4.976477 6.799523 6.207597 7.024768 34 H 6.917444 6.425246 8.151037 7.736704 8.517251 35 H 6.166101 4.570978 7.090865 5.751034 6.917360 36 H 7.647261 6.265174 8.686719 7.492936 8.623364 37 H 6.512477 5.468175 7.586734 6.707492 7.675711 38 H 6.887041 5.273193 7.747545 6.349473 7.517196 39 H 8.693804 6.914013 9.572508 7.983102 9.260652 40 H 11.119430 10.200985 12.348083 11.524667 12.538536 41 H 11.113135 9.380820 12.035431 10.449421 11.737691 42 H 9.182974 8.602492 10.339663 9.826345 10.637045 43 H 2.913323 4.307049 4.246298 5.305727 5.284606 44 H 9.819659 8.462152 10.591197 9.341066 10.375158 45 H 1.080781 3.393615 2.125946 3.862859 3.379237 46 H 3.382498 1.079708 3.861631 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151207 48 H 3.862514 2.141849 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341722 3.322686 0.000000 34 H 9.886193 2.565255 1.773228 0.000000 35 H 8.152844 3.051509 4.234166 4.681990 0.000000 36 H 9.892022 2.505138 4.715654 4.516773 1.771068 37 H 8.973447 2.479927 4.891427 4.823016 1.768440 38 H 8.687990 4.021712 2.538029 3.479887 3.448041 39 H 10.405965 4.269853 4.487348 4.652022 3.446327 40 H 13.891121 4.515130 6.118417 4.702039 6.468384 41 H 12.874683 5.757674 6.553066 6.206235 5.492559 42 H 11.935934 4.685967 3.633567 2.541751 6.704951 43 H 6.618127 5.157119 4.593351 5.157131 5.899025 44 H 11.396498 6.843619 4.766001 5.174036 7.100783 45 H 4.570971 6.836608 5.865843 6.895578 6.650211 46 H 4.586522 5.539876 4.524847 5.958688 3.686548 47 H 2.666467 8.938911 7.668174 8.969820 8.116808 48 H 2.667199 8.010820 6.718748 8.293268 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789101 0.000000 39 H 3.046406 4.599158 2.390655 0.000000 40 H 4.994818 6.192373 5.970174 4.938494 0.000000 41 H 4.430765 6.196507 4.715912 2.495081 4.285203 42 H 6.209652 6.989642 4.556369 5.338340 4.225042 43 H 6.830799 5.667519 6.562443 8.233635 9.334845 44 H 7.100685 8.264437 3.741262 4.581384 6.583565 45 H 7.981683 6.759179 7.385359 9.195623 11.159099 46 H 5.409164 4.819032 4.404678 5.906521 9.444263 47 H 9.681142 8.514751 8.760342 10.623429 13.249247 48 H 7.714048 7.088332 6.465689 7.962741 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391720 7.460988 0.000000 44 H 5.482555 4.154861 9.288153 0.000000 45 H 11.553779 9.165580 2.252284 10.218987 0.000000 46 H 8.366592 8.073564 4.772864 7.742016 4.281010 47 H 13.082170 11.133658 4.696171 11.496048 2.449883 48 H 10.389584 10.275600 6.323406 9.379104 4.943205 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30391 -24.91970 -24.90719 -19.32214 -14.58214 Alpha occ. eigenvalues -- -14.51955 -14.48997 -14.48433 -14.48111 -10.41277 Alpha occ. eigenvalues -- -10.40869 -10.39708 -10.38621 -10.38461 -10.36624 Alpha occ. eigenvalues -- -10.36597 -10.35981 -10.35742 -10.35460 -10.35090 Alpha occ. eigenvalues -- -10.34326 -10.34017 -10.33643 -10.33508 -10.33361 Alpha occ. eigenvalues -- -10.33055 -10.32958 -10.32936 -10.32416 -10.32359 Alpha occ. eigenvalues -- -10.29998 -8.09150 -6.02818 -6.02477 -6.02219 Alpha occ. eigenvalues -- -1.27785 -1.26942 -1.12816 -1.07279 -1.00873 Alpha occ. eigenvalues -- -0.94619 -0.94000 -0.90993 -0.90676 -0.88392 Alpha occ. eigenvalues -- -0.85476 -0.83623 -0.82547 -0.79956 -0.79277 Alpha occ. eigenvalues -- -0.79158 -0.77230 -0.75427 -0.69849 -0.68109 Alpha occ. eigenvalues -- -0.66448 -0.66320 -0.66198 -0.64999 -0.63076 Alpha occ. eigenvalues -- -0.62365 -0.61129 -0.59110 -0.58172 -0.57062 Alpha occ. eigenvalues -- -0.56512 -0.55992 -0.54432 -0.53939 -0.52134 Alpha occ. eigenvalues -- -0.51792 -0.50923 -0.49990 -0.49489 -0.49258 Alpha occ. eigenvalues -- -0.48527 -0.47901 -0.47191 -0.46868 -0.46225 Alpha occ. eigenvalues -- -0.45716 -0.45559 -0.45350 -0.45057 -0.44367 Alpha occ. eigenvalues -- -0.43394 -0.42253 -0.42062 -0.41270 -0.41029 Alpha occ. eigenvalues -- -0.39650 -0.39279 -0.38865 -0.38439 -0.38215 Alpha occ. eigenvalues -- -0.38050 -0.37882 -0.37544 -0.37023 -0.36594 Alpha occ. eigenvalues -- -0.35080 -0.34641 -0.32148 -0.31436 -0.31105 Alpha occ. eigenvalues -- -0.30843 -0.29920 -0.29449 -0.29034 -0.28605 Alpha occ. eigenvalues -- -0.27961 -0.26602 -0.24325 Alpha virt. eigenvalues -- -0.05820 -0.02411 -0.01116 -0.00743 -0.00004 Alpha virt. eigenvalues -- 0.00578 0.01854 0.04500 0.04592 0.05293 Alpha virt. eigenvalues -- 0.08845 0.09319 0.10490 0.11408 0.11783 Alpha virt. eigenvalues -- 0.12812 0.13166 0.13670 0.14478 0.15189 Alpha virt. eigenvalues -- 0.15355 0.15705 0.15919 0.16346 0.17209 Alpha virt. eigenvalues -- 0.17845 0.17917 0.18223 0.19173 0.19265 Alpha virt. eigenvalues -- 0.19629 0.20299 0.21072 0.21658 0.21848 Alpha virt. eigenvalues -- 0.22489 0.22784 0.23115 0.24372 0.25299 Alpha virt. eigenvalues -- 0.25904 0.26255 0.26740 0.27796 0.28410 Alpha virt. eigenvalues -- 0.29876 0.30763 0.31111 0.31323 0.33099 Alpha virt. eigenvalues -- 0.33835 0.34242 0.34986 0.36140 0.37544 Alpha virt. eigenvalues -- 0.38454 0.38872 0.39517 0.40994 0.41409 Alpha virt. eigenvalues -- 0.44183 0.44519 0.44746 0.46016 0.48868 Alpha virt. eigenvalues -- 0.49490 0.50501 0.50766 0.51393 0.52354 Alpha virt. eigenvalues -- 0.52457 0.52600 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0.94225 0.94350 0.95351 0.96094 Alpha virt. eigenvalues -- 0.96312 0.97171 0.98243 0.98405 0.99430 Alpha virt. eigenvalues -- 1.00381 1.00797 1.01334 1.02255 1.02868 Alpha virt. eigenvalues -- 1.04572 1.04901 1.05919 1.07635 1.09712 Alpha virt. eigenvalues -- 1.10509 1.12272 1.13006 1.13994 1.14955 Alpha virt. eigenvalues -- 1.15925 1.16467 1.17587 1.17725 1.18400 Alpha virt. eigenvalues -- 1.19483 1.20157 1.21729 1.22446 1.22890 Alpha virt. eigenvalues -- 1.23712 1.24038 1.25735 1.25841 1.27429 Alpha virt. eigenvalues -- 1.28329 1.29300 1.30778 1.31391 1.31961 Alpha virt. eigenvalues -- 1.32671 1.33320 1.34831 1.35577 1.36354 Alpha virt. eigenvalues -- 1.37002 1.37486 1.37571 1.38049 1.38604 Alpha virt. eigenvalues -- 1.38821 1.39219 1.39711 1.40397 1.41841 Alpha virt. eigenvalues -- 1.43708 1.43845 1.44145 1.45125 1.45876 Alpha virt. eigenvalues -- 1.46882 1.48237 1.48990 1.50003 1.50369 Alpha virt. eigenvalues -- 1.51951 1.52607 1.52859 1.54143 1.54990 Alpha virt. eigenvalues -- 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0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000272 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 -0.000002 -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 -0.000120 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.493859 -0.000000 0.002379 -0.000011 -0.000001 0.000000 44 H -0.000000 0.525362 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002379 -0.000000 0.570530 -0.000140 -0.004939 0.000016 46 H -0.000011 -0.000000 -0.000140 0.547054 0.000015 -0.004830 47 H -0.000001 -0.000000 -0.004939 0.000015 0.550549 -0.000140 48 H 0.000000 0.000000 0.000016 -0.004830 -0.000140 0.550912 Mulliken charges: 1 1 S 0.286478 2 F -0.306049 3 F -0.301111 4 O -0.569932 5 N -0.287370 6 N -0.455584 7 N -0.318736 8 N -0.500807 9 N -0.509041 10 C 0.207376 11 C -0.120041 12 C -0.075162 13 C 0.011713 14 C -0.326805 15 C 0.041429 16 C 0.320152 17 C -0.129001 18 C 0.249472 19 C -0.199551 20 C -0.155447 21 C 0.290578 22 C -0.359009 23 C 0.352084 24 C 0.061194 25 C 0.227620 26 C -0.131263 27 C -0.123657 28 C -0.092563 29 C -0.085242 30 C 0.046443 31 C 0.253890 32 H 0.138160 33 H 0.177211 34 H 0.158202 35 H 0.146762 36 H 0.124107 37 H 0.126744 38 H 0.338227 39 H 0.139891 40 H 0.152426 41 H 0.139875 42 H 0.170132 43 H 0.175166 44 H 0.150006 45 H 0.128288 46 H 0.144194 47 H 0.144330 48 H 0.144221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286478 2 F -0.306049 3 F -0.301111 4 O -0.231705 5 N -0.287370 6 N -0.455584 7 N -0.318736 8 N -0.500807 9 N -0.509041 10 C 0.207376 11 C 0.018119 12 C 0.260251 13 C 0.011713 14 C 0.070807 15 C 0.041429 16 C 0.320152 17 C 0.010890 18 C 0.249472 19 C -0.047125 20 C -0.015571 21 C 0.460709 22 C -0.183843 23 C 0.352084 24 C 0.061194 25 C 0.377626 26 C -0.002974 27 C 0.020537 28 C 0.051767 29 C 0.058979 30 C 0.046443 31 C 0.253890 Electronic spatial extent (au): = 17255.0307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8096 Y= -2.9450 Z= 4.8577 Tot= 7.4433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.8234 YY= -188.2108 ZZ= -165.6009 XY= -2.0458 XZ= 26.3673 YZ= -5.3480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6117 YY= 13.0009 ZZ= 35.6108 XY= -2.0458 XZ= 26.3673 YZ= -5.3480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.7560 YYY= 19.9157 ZZZ= -39.3982 XYY= 9.7374 XXY= -121.1170 XXZ= 218.8785 XZZ= -27.8172 YZZ= 14.0793 YYZ= -37.0025 XYZ= 27.2012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25385.6946 YYYY= -2629.4055 ZZZZ= -1992.8852 XXXY= -301.8042 XXXZ= 1725.2562 YYYX= 464.6743 YYYZ= 15.3286 ZZZX= 90.1257 ZZZY= 105.5947 XXYY= -3776.8029 XXZZ= -3419.7102 YYZZ= -786.6889 XXYZ= 46.9657 YYXZ= 69.8809 ZZXY= 19.1527 N-N= 3.116255379934D+03 E-N=-1.043616128053D+04 KE= 1.783959720064D+03 I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 17 08:13:03 2023. Job cpu time: 2 days 5 hours 34 minutes 36.4 seconds. Elapsed time: 0 days 13 hours 24 minutes 42.8 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1